 
		
	                PDB-code
	                
	                        
	                
	        
		| More entries for 3NPC | |||
| 3NPC | Chain: | A | |
| Structural information | |
| DFG conformation: | out | 
| αC-helix conformation: | in | 
| G-rich loop angle (distance): | 61.4° (19Å) | 
| G-rich loop rotation: | 45.3° | 
| Quality Score: | 7.2 | 
| Resolution: | 2.35 Å | 
| Missing Residues: | 0 | 
| Missing Atoms: | 0 | 
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-A BP-I-B BP-II-out BP-III BP-V | Cluster I3 O2 | Ligand No Yes | Protein Yes Yes | 
| Pocket alignment | |
| Uniprot sequence: | KPIGSGAQGIVCAVAVKKLRAYRELVLLKCVNKNIISLLNVYLVMELMD-ANLCQVIHMHLHSAGIIHRDLKPSNIVVILDFGLA | 
| Sequence structure: | KPIGSGAQGIVCAVAVKKLRAYRELVLLKCVNKNIISLLNVYLVMELMD_ANLCQVIHMHLHSAGIIHRDLKPSNIVVILDFGLA | 
| Ligand affinity | |
| ChEMBL ID: | CHEMBL103667 | 
| Bioaffinities: | 326 records for 91 kinases | 
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records | 
|---|---|---|---|---|---|---|
| Homo sapiens | Activin receptor type-1B | 4.4 | 4.4 | 4.4 | pIC50 | 1 | 
| Homo sapiens | Ankyrin repeat and protein kinase domain-containing protein 1 | 6 | 6 | 6 | pKd | 2 | 
| Homo sapiens | CaM kinase II beta | 4.4 | 4.4 | 4.4 | pIC50 | 1 | 
| Homo sapiens | Cell division cycle 2-like protein kinase 6 | 6.7 | 6.7 | 6.7 | pKd | 2 | 
| Homo sapiens | Cell division protein kinase 8 | 6.7 | 6.7 | 6.7 | pKd | 2 | 
| Homo sapiens | Cell division protein kinase 8 | 6.8 | 6.8 | 6.8 | pKi | 1 | 
| Homo sapiens | Citron Rho-interacting kinase | 5.7 | 5.7 | 5.7 | pKd | 2 | 
| Homo sapiens | c-Jun N-terminal kinase 1 | 5 | 5 | 5 | pKd | 1 | 
| Homo sapiens | c-Jun N-terminal kinase 2 | 7.6 | 6.8 | 8.2 | pIC50 | 7 | 
| Homo sapiens | c-Jun N-terminal kinase 2 | 8.1 | 8.1 | 8.3 | pKd | 4 | 
| Homo sapiens | c-Jun N-terminal kinase 2 | 8.2 | 8.2 | 8.2 | pKi | 1 | 
| Homo sapiens | c-Jun N-terminal kinase 3 | 5.9 | 5.9 | 5.9 | pIC50 | 2 | 
| Homo sapiens | c-Jun N-terminal kinase 3 | 7 | 7 | 7.2 | pKd | 4 | 
| Homo sapiens | c-Jun N-terminal kinase 3 | 7.4 | 7.4 | 7.4 | pKi | 1 | 
| Homo sapiens | Cyclin-dependent kinase 5 | 5.7 | 5.7 | 6.4 | pKd | 3 | 
| Homo sapiens | Cyclin-dependent kinase 7 | 5.5 | 5.5 | 5.5 | pKd | 1 | 
| Homo sapiens | Discoidin domain-containing receptor 2 | 7.9 | 7.2 | 8 | pIC50 | 3 | 
| Homo sapiens | Discoidin domain-containing receptor 2 | 7.5 | 7.5 | 7.7 | pKd | 5 | 
| Homo sapiens | Dual specificity protein kinase TTK | 5.5 | 5.5 | 5.9 | pKd | 3 | 
| Homo sapiens | Ephrin type-A receptor 1 | 6.2 | 6.2 | 6.2 | pIC50 | 1 | 
| Homo sapiens | Ephrin type-A receptor 1 | 5 | 5 | 5 | pKd | 2 | 
| Homo sapiens | Ephrin type-A receptor 2 | 6.8 | 6.8 | 6.8 | pIC50 | 1 | 
| Homo sapiens | Ephrin type-A receptor 2 | 5.2 | 5.2 | 5.5 | pKd | 3 | 
| Homo sapiens | Ephrin type-A receptor 3 | 5.9 | 5.9 | 5.9 | pIC50 | 1 | 
| Homo sapiens | Ephrin type-A receptor 3 | 6.1 | 6.1 | 6.2 | pKd | 3 | 
| Homo sapiens | Ephrin type-A receptor 4 | 7.2 | 7.2 | 7.2 | pIC50 | 1 | 
| Homo sapiens | Ephrin type-A receptor 4 | 5.5 | 5.4 | 5.5 | pKd | 3 | 
| Homo sapiens | Ephrin type-A receptor 5 | 7.1 | 7.1 | 7.1 | pIC50 | 1 | 
| Homo sapiens | Ephrin type-A receptor 5 | 5.9 | 5.9 | 5.9 | pKd | 3 | 
| Homo sapiens | Ephrin type-A receptor 6 | 5.7 | 5.7 | 6.4 | pKd | 3 | 
| Homo sapiens | Ephrin type-A receptor 7 | 6.1 | 6.1 | 6.7 | pKd | 3 | 
| Homo sapiens | Ephrin type-A receptor 8 | 6.6 | 6.6 | 6.9 | pKd | 3 | 
| Homo sapiens | Ephrin type-B receptor 1 | 7 | 7 | 7 | pIC50 | 1 | 
| Homo sapiens | Ephrin type-B receptor 1 | 5.3 | 5.3 | 5.4 | pKd | 3 | 
| Homo sapiens | Ephrin type-B receptor 2 | 6.8 | 6.8 | 6.8 | pIC50 | 1 | 
| Homo sapiens | Ephrin type-B receptor 2 | 6.4 | 6.4 | 6.4 | pKd | 2 | 
| Homo sapiens | Ephrin type-B receptor 3 | 5 | 5 | 5 | pIC50 | 1 | 
| Homo sapiens | Ephrin type-B receptor 4 | 6.1 | 6.1 | 6.1 | pIC50 | 1 | 
| Homo sapiens | Epidermal growth factor receptor erbB1 | 5.4 | 5.4 | 5.4 | pIC50 | 1 | 
| Homo sapiens | Epidermal growth factor receptor erbB1 | 5.2 | 5 | 5.6 | pKd | 12 | 
| Homo sapiens | Epidermal growth factor receptor erbB1 | 6.7 | 6.7 | 6.7 | pKi | 1 | 
| Homo sapiens | Epithelial discoidin domain-containing receptor 1 | 8.7 | 8.7 | 8.7 | pKd | 3 | 
| Homo sapiens | Fibroblast growth factor receptor 1 | 4.8 | 4.8 | 4.8 | pIC50 | 1 | 
| Homo sapiens | Fibroblast growth factor receptor 1 | 5.4 | 5.4 | 5.4 | pKd | 2 | 
| Homo sapiens | Fibroblast growth factor receptor 2 | 4.6 | 4.6 | 4.6 | pIC50 | 1 | 
| Homo sapiens | Fibroblast growth factor receptor 4 | 5.2 | 5.2 | 5.2 | pIC50 | 1 | 
| Homo sapiens | Focal adhesion kinase 1 | 5.7 | 5.7 | 5.7 | pIC50 | 1 | 
| Homo sapiens | Focal adhesion kinase 1 | 5.2 | 5.2 | 5.2 | pKd | 2 | 
| Homo sapiens | Leukocyte tyrosine kinase receptor | 5.9 | 5.9 | 5.9 | pKd | 2 | 
| Homo sapiens | Macrophage colony stimulating factor receptor | 5.1 | 5.1 | 5.1 | pKd | 2 | 
| Homo sapiens | MAP kinase ERK2 | 5 | 5 | 5 | pIC50 | 1 | 
| Homo sapiens | MAP kinase-interacting serine/threonine-protein kinase MNK1 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | MAP kinase p38 alpha | 7.7 | 6.4 | 10 | pIC50 | 18 | 
| Homo sapiens | MAP kinase p38 alpha | 9.6 | 7.9 | 10.3 | pKd | 14 | 
| Homo sapiens | MAP kinase p38 alpha | 8.1 | 7.7 | 10 | pKi | 4 | 
| Mus musculus | MAP kinase p38 alpha | 10.3 | 10.3 | 10.3 | pKd | 1 | 
| Homo sapiens | MAP kinase p38 beta | 8.2 | 8.2 | 8.2 | pIC50 | 1 | 
| Homo sapiens | MAP kinase p38 beta | 6.7 | 5.8 | 8.1 | pKd | 3 | 
| Homo sapiens | MAP kinase p38 delta | 5.7 | 5.7 | 6.5 | pIC50 | 2 | 
| Homo sapiens | MAP kinase p38 delta | 7.1 | 7.1 | 7.1 | pKd | 1 | 
| Homo sapiens | MAP kinase p38 delta | 7.3 | 7.3 | 7.3 | pKi | 1 | 
| Homo sapiens | MAP kinase p38 gamma | 6.5 | 6.5 | 7.5 | pIC50 | 5 | 
| Homo sapiens | MAP kinase p38 gamma | 7.9 | 7.7 | 8.5 | pKd | 3 | 
| Homo sapiens | MAP kinase p38 gamma | 6.3 | 6.3 | 6.3 | pKi | 1 | 
| Homo sapiens | MAP kinase signal-integrating kinase 2 | 5.8 | 5.8 | 6 | pKd | 3 | 
| Homo sapiens | MAP/microtubule affinity-regulating kinase 2 | 4.4 | 4.4 | 4.4 | pIC50 | 1 | 
| Homo sapiens | Misshapen-like kinase 1 | 7.4 | 7.4 | 7.4 | pIC50 | 1 | 
| Homo sapiens | Misshapen-like kinase 1 | 6.5 | 6.5 | 6.5 | pKd | 1 | 
| Homo sapiens | Mitogen-activated protein kinase 15 | 5.5 | 5.5 | 5.5 | pKd | 2 | 
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 7 | 6.8 | 6.8 | 6.8 | pKd | 1 | 
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 4 | 7.1 | 7.1 | 7.1 | pKd | 2 | 
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 4 | 6.8 | 6.8 | 6.8 | pKi | 1 | 
| Homo sapiens | Mixed lineage kinase 7 | 6.1 | 6.1 | 6.1 | pKd | 2 | 
| Homo sapiens | Muscle, skeletal receptor tyrosine protein kinase | 5.7 | 5.7 | 5.7 | pKd | 2 | 
| Homo sapiens | Nerve growth factor receptor Trk-A | 6.8 | 6.8 | 6.8 | pIC50 | 1 | 
| Homo sapiens | Nerve growth factor receptor Trk-A | 6 | 6 | 6.1 | pKd | 3 | 
| Homo sapiens | Neurotrophic tyrosine kinase receptor type 2 | 7.3 | 7.3 | 7.3 | pIC50 | 1 | 
| Homo sapiens | Neurotrophic tyrosine kinase receptor type 2 | 6.2 | 6.2 | 6.2 | pKd | 2 | 
| Homo sapiens | Neurotrophic tyrosine kinase receptor type 2 | 6.1 | 6.1 | 6.1 | pKi | 1 | 
| Homo sapiens | NT-3 growth factor receptor | 6.7 | 6.7 | 6.7 | pKd | 2 | 
| Homo sapiens | NT-3 growth factor receptor | 6.1 | 6.1 | 6.1 | pKi | 1 | 
| Homo sapiens | Platelet-derived growth factor receptor alpha | 5.9 | 5.9 | 5.9 | pKd | 2 | 
| Homo sapiens | Platelet-derived growth factor receptor beta | 5.2 | 5.2 | 5.2 | pIC50 | 1 | 
| Homo sapiens | Platelet-derived growth factor receptor beta | 6 | 6 | 6 | pKd | 3 | 
| Homo sapiens | Platelet-derived growth factor receptor beta | 5.9 | 5.9 | 5.9 | pKi | 1 | 
| Homo sapiens | Protein kinase C beta | 4.4 | 4.4 | 5.2 | pIC50 | 2 | 
| Homo sapiens | Protein kinase C delta | 5.7 | 5.7 | 5.7 | pIC50 | 1 | 
| Homo sapiens | Protein tyrosine kinase 2 beta | 4.9 | 4.9 | 6.4 | pIC50 | 2 | 
| Homo sapiens | Protein tyrosine kinase 2 beta | 6 | 6 | 6 | pKd | 2 | 
| Homo sapiens | Proto-oncogene tyrosine-protein kinase MER | 5.4 | 5.4 | 5.4 | pKd | 2 | 
| Homo sapiens | Serine/threonine-protein kinase 10 | 7.9 | 7.9 | 8.2 | pKd | 3 | 
| Homo sapiens | Serine/threonine-protein kinase 2 | 6.8 | 6.8 | 7.1 | pKd | 3 | 
| Homo sapiens | Serine/threonine-protein kinase B-raf | 7.1 | 7.1 | 7.1 | pIC50 | 1 | 
| Homo sapiens | Serine/threonine-protein kinase B-raf | 5.6 | 5.6 | 5.6 | pKd | 2 | 
| Homo sapiens | Serine/threonine-protein kinase Chk2 | 4.7 | 4.7 | 4.7 | pIC50 | 1 | 
| Homo sapiens | Serine/threonine-protein kinase D2 | 5.5 | 5.5 | 5.5 | pKi | 1 | 
| Homo sapiens | Serine/threonine-protein kinase MRCK-A | 5 | 5 | 5 | pKd | 2 | 
| Homo sapiens | Serine/threonine-protein kinase MRCK beta | 6 | 6 | 6 | pKd | 2 | 
| Homo sapiens | Serine/threonine-protein kinase MRCK gamma | 5.9 | 5.9 | 5.9 | pKd | 2 | 
| Homo sapiens | Serine/threonine protein kinase NLK | 6 | 6 | 6 | pKd | 2 | 
| Homo sapiens | Serine/threonine-protein kinase RAF | 5.9 | 5.9 | 5.9 | pIC50 | 2 | 
| Homo sapiens | Serine/threonine-protein kinase RIPK2 | 5 | 5 | 5 | pIC50 | 1 | 
| Homo sapiens | Serine/threonine-protein kinase RIPK2 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | Stem cell growth factor receptor | 6.6 | 5.6 | 6.8 | pKd | 11 | 
| Homo sapiens | TRAF2- and NCK-interacting kinase | 6.9 | 6.9 | 8 | pKd | 4 | 
| Homo sapiens | Tyrosine-protein kinase ABL | 4.4 | 4.4 | 4.4 | pIC50 | 1 | 
| Homo sapiens | Tyrosine-protein kinase ABL | 5.6 | 5.1 | 7.4 | pKd | 18 | 
| Mus musculus | Tyrosine-protein kinase ABL | 4.8 | 4.8 | 4.8 | pIC50 | 1 | 
| Homo sapiens | Tyrosine-protein kinase ABL2 | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase BLK | 6.2 | 6.2 | 6.2 | pKd | 2 | 
| Homo sapiens | Tyrosine-protein kinase FER | 4.8 | 4.8 | 4.8 | pIC50 | 1 | 
| Homo sapiens | Tyrosine-protein kinase FGR | 5.1 | 5.1 | 5.1 | pIC50 | 1 | 
| Homo sapiens | Tyrosine-protein kinase FRK | 5.9 | 5.9 | 6.4 | pKd | 3 | 
| Homo sapiens | Tyrosine-protein kinase FYN | 4.6 | 4.6 | 4.6 | pIC50 | 1 | 
| Homo sapiens | Tyrosine-protein kinase HCK | 5.8 | 5.8 | 5.8 | pIC50 | 1 | 
| Homo sapiens | Tyrosine-protein kinase LCK | 4.5 | 4.5 | 5.7 | pIC50 | 2 | 
| Homo sapiens | Tyrosine-protein kinase LCK | 5.9 | 5.9 | 6 | pKd | 3 | 
| Homo sapiens | Tyrosine-protein kinase LCK | 5.7 | 5.7 | 5.7 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase Lyn | 6 | 6 | 6 | pIC50 | 1 | 
| Homo sapiens | Tyrosine-protein kinase Lyn | 5.6 | 5.6 | 5.6 | pKd | 2 | 
| Homo sapiens | Tyrosine-protein kinase Lyn | 6.2 | 6.2 | 6.2 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase receptor FLT3 | 5.6 | 5.3 | 6.1 | pKd | 7 | 
| Homo sapiens | Tyrosine-protein kinase receptor RET | 7.5 | 7.5 | 7.5 | pIC50 | 1 | 
| Homo sapiens | Tyrosine-protein kinase receptor RET | 6.3 | 6.3 | 6.6 | pKd | 4 | 
| Homo sapiens | Tyrosine-protein kinase receptor Tie-1 | 8.1 | 8.1 | 8.1 | pKd | 2 | 
| Homo sapiens | Tyrosine-protein kinase receptor TYRO3 | 5.7 | 5.7 | 5.7 | pKi | 1 | 
| Homo sapiens | Tyrosine-protein kinase SRC | 4.5 | 4.5 | 4.5 | pIC50 | 1 | 
| Homo sapiens | Tyrosine-protein kinase TIE-2 | 7.6 | 7.6 | 7.6 | pIC50 | 1 | 
| Homo sapiens | Tyrosine-protein kinase TIE-2 | 7.7 | 7.7 | 8 | pKd | 3 | 
| Homo sapiens | Tyrosine-protein kinase YES | 5.1 | 5.1 | 5.1 | pIC50 | 1 | 
| Homo sapiens | Tyrosine-protein kinase YES | 5.3 | 5.3 | 5.3 | pKd | 2 | 
| Homo sapiens | Vascular endothelial growth factor receptor 1 | 6.6 | 6.6 | 6.6 | pIC50 | 1 | 
| Homo sapiens | Vascular endothelial growth factor receptor 1 | 6.4 | 6.4 | 6.4 | pKd | 2 | 
| Homo sapiens | Vascular endothelial growth factor receptor 1 | 5.6 | 5.6 | 5.6 | pKi | 1 | 
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 6.5 | 6.5 | 6.5 | pIC50 | 1 | 
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 5.4 | 5.4 | 5.5 | pKd | 3 | 
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 6.6 | 6.6 | 6.6 | pKi | 1 | 
| Homo sapiens | Vascular endothelial growth factor receptor 3 | 6.6 | 6.6 | 6.6 | pIC50 | 1 | 
| Homo sapiens | Vascular endothelial growth factor receptor 3 | 5.2 | 5.2 | 5.6 | pKd | 3 | 
| Homo sapiens | Vascular endothelial growth factor receptor 3 | 6 | 6 | 6 | pKi | 1 | 
Kinase-ligand interaction pattern
•  Hydrophobic  •  Aromatic face-to-face  •  Aromatic face-to-edge  •  H-bond donor  •  H-bond acceptor  •  Ionic positive  •  Ionic negative  
| I | g.l | II | III | αC | |||||||||||||||
| 1 K 30 | 2 P 31 | 3 I 32 | 4 G 33 | 5 S 34 | 6 G 35 | 7 A 36 | 8 Q 37 | 9 G 38 | 10 I 39 | 11 V 40 | 12 C 41 | 13 A 42 | 14 V 52 | 15 A 53 | 16 V 54 | 17 K 55 | 18 K 56 | 19 L 57 | 20 R 69 | 
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 A 70 | 22 Y 71 | 23 R 72 | 24 E 73 | 25 L 74 | 26 V 75 | 27 L 76 | 28 L 77 | 29 K 78 | 30 C 79 | 31 V 80 | 32 N 81 | 33 K 83 | 34 N 84 | 35 I 85 | 36 I 86 | 37 S 87 | 38 L 88 | 39 L 89 | 40 N 90 | 
| • | •• | • | • | • | • | • | • | ||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 91 | 42 Y 105 | 43 L 106 | 44 V 107 | 45 M 108 | 46 E 109 | 47 L 110 | 48 M 111 | 49 D 112 | 50 _ _ | 51 A 113 | 52 N 114 | 53 L 115 | 54 C 116 | 55 Q 117 | 56 V 118 | 57 I 119 | 58 H 120 | 59 M 121 | 60 H 141 | 
| • | • | • | • | •• | |||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 142 | 62 H 143 | 63 S 144 | 64 A 145 | 65 G 146 | 66 I 147 | 67 I 148 | 68 H 149 | 69 R 150 | 70 D 151 | 71 L 152 | 72 K 153 | 73 P 154 | 74 S 155 | 75 N 156 | 76 I 157 | 77 V 158 | 78 V 159 | 79 I 167 | 80 L 168 | 
| • | • | • | • | • | • | ||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 169 | 82 F 170 | 83 G 171 | 84 L 172 | 85 A 173 | |||||||||||||||
| •• | •• | ||||||||||||||||||
Interaction pattern search
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