 
		
	                PDB-code
	                
	                        
	                
	        
		| More entries for 3GP0 | |||||
| 3GP0 | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | out | 
| αC-helix conformation: | in | 
| G-rich loop angle (distance): | - | 
| G-rich loop rotation: | - | 
| Quality Score: | 6.4 | 
| Resolution: | 1.9 Å | 
| Missing Residues: | 7 | 
| Missing Atoms: | 8 | 
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-A BP-I-B BP-II-out BP-III BP-V | Cluster I3 O1 | Ligand No Yes | Protein Yes No | 
| Pocket alignment | |
| Uniprot sequence: | RPVGSGAYGSVCSVAVKKLRTYRELRLLKHLKENVIGLLDVYLVTTLMG-ADLNNIVKCYIHSAGIIHRDLKPSNVAVILDFGLA | 
| Sequence structure: | RPVGS_____VCSVAVKKLRTYRELRLLKHLKENVIGLLDVYLVTTLMG_ADLNNIVKCYIHSAGIIHRDLKPSNVAVILDFG__ | 
| Ligand affinity | |
| ChEMBL ID: | CHEMBL255863 | 
| Bioaffinities: | 113 records for 53 kinases | 
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records | 
|---|---|---|---|---|---|---|
| Plasmodium falciparum (isolate 3D7) | Calcium-dependent protein kinase 1 | 6.1 | 6.1 | 6.1 | pKd | 1 | 
| Homo sapiens | c-Jun N-terminal kinase 1 | 6.4 | 6.4 | 6.4 | pKd | 1 | 
| Homo sapiens | c-Jun N-terminal kinase 2 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | c-Jun N-terminal kinase 3 | 5.7 | 5.7 | 5.7 | pKd | 1 | 
| Homo sapiens | Discoidin domain-containing receptor 2 | 7.8 | 7 | 8.7 | pIC50 | 5 | 
| Homo sapiens | Discoidin domain-containing receptor 2 | 7.5 | 7.1 | 8.2 | pKd | 4 | 
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 5 | 6.7 | 6.7 | 6.7 | pKd | 1 | 
| Homo sapiens | Dual specificity protein kinase CLK4 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | Dual specificty protein kinase CLK1 | 5.7 | 5.7 | 5.7 | pKd | 2 | 
| Homo sapiens | Ephrin type-A receptor 1 | 6.2 | 6.2 | 6.2 | pKd | 1 | 
| Homo sapiens | Ephrin type-A receptor 2 | 6.6 | 6.6 | 6.6 | pKd | 1 | 
| Homo sapiens | Ephrin type-A receptor 3 | 7 | 7 | 7 | pKd | 1 | 
| Homo sapiens | Ephrin type-A receptor 4 | 6.5 | 6.5 | 6.5 | pKd | 1 | 
| Homo sapiens | Ephrin type-A receptor 5 | 5.7 | 5.7 | 5.7 | pKd | 1 | 
| Homo sapiens | Ephrin type-A receptor 6 | 6.2 | 6.2 | 6.2 | pKd | 1 | 
| Homo sapiens | Ephrin type-A receptor 8 | 7.4 | 7.4 | 7.4 | pKd | 1 | 
| Homo sapiens | Ephrin type-B receptor 1 | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Homo sapiens | Ephrin type-B receptor 2 | 6.2 | 6.2 | 6.2 | pKd | 1 | 
| Homo sapiens | Ephrin type-B receptor 3 | 6 | 6 | 6 | pKd | 1 | 
| Homo sapiens | Ephrin type-B receptor 4 | 6.1 | 6.1 | 6.1 | pKd | 1 | 
| Homo sapiens | Epithelial discoidin domain-containing receptor 1 | 7.5 | 7.4 | 8.4 | pIC50 | 3 | 
| Homo sapiens | Epithelial discoidin domain-containing receptor 1 | 9 | 9 | 9 | pKd | 1 | 
| Homo sapiens | Macrophage colony stimulating factor receptor | 6.2 | 6.2 | 6.2 | pIC50 | 1 | 
| Homo sapiens | Macrophage colony stimulating factor receptor | 7.4 | 7.4 | 7.4 | pKd | 1 | 
| Homo sapiens | MAP kinase p38 alpha | 6.3 | 6.3 | 6.3 | pKd | 2 | 
| Homo sapiens | MAP kinase p38 beta | 7.4 | 7.4 | 7.4 | pKd | 1 | 
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 1 | 6.1 | 6.1 | 6.1 | pKd | 1 | 
| Homo sapiens | Mixed lineage kinase 7 | 8 | 8 | 8 | pKd | 1 | 
| Homo sapiens | Neurotrophic tyrosine kinase receptor type 2 | 6.3 | 6.3 | 6.3 | pKd | 1 | 
| Homo sapiens | NT-3 growth factor receptor | 6.2 | 6.2 | 6.2 | pKd | 1 | 
| Homo sapiens | Platelet-derived growth factor receptor alpha | 7.2 | 7.2 | 7.2 | pIC50 | 1 | 
| Homo sapiens | Platelet-derived growth factor receptor alpha | 6.8 | 6.8 | 7.1 | pKd | 2 | 
| Homo sapiens | Platelet-derived growth factor receptor beta | 7.2 | 7.2 | 7.2 | pIC50 | 2 | 
| Homo sapiens | Platelet-derived growth factor receptor beta | 7.1 | 7.1 | 7.8 | pKd | 2 | 
| Homo sapiens | Serine/threonine-protein kinase 10 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase B-raf | 5.8 | 5.8 | 6.2 | pKd | 2 | 
| Homo sapiens | Serine/threonine-protein kinase MRCK beta | 6 | 6 | 6 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase RAF | 6 | 6 | 6 | pIC50 | 1 | 
| Homo sapiens | Serine/threonine-protein kinase RAF | 5.4 | 5.4 | 5.4 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase TAO1 | 5.3 | 5.3 | 5.3 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase TAO3 | 5.8 | 5.8 | 5.8 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase TNNI3K | 6.4 | 6.4 | 6.4 | pKd | 1 | 
| Homo sapiens | Stem cell growth factor receptor | 6.8 | 6.7 | 7.8 | pIC50 | 3 | 
| Homo sapiens | Stem cell growth factor receptor | 7.3 | 6.1 | 7.8 | pKd | 9 | 
| Homo sapiens | Tyrosine-protein kinase ABL | 7.5 | 6.2 | 7.9 | pIC50 | 10 | 
| Homo sapiens | Tyrosine-protein kinase ABL | 7.9 | 6.2 | 8.4 | pKd | 15 | 
| Homo sapiens | Tyrosine-protein kinase ABL2 | 7.6 | 7.6 | 7.6 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase BLK | 6.3 | 6.3 | 6.3 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase CSK | 5.6 | 5.6 | 5.6 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase FGR | 6.5 | 6.5 | 6.5 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase FRK | 7.1 | 7.1 | 7.1 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase FYN | 5.8 | 5.8 | 5.8 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase HCK | 6.4 | 6.4 | 6.4 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase LCK | 7 | 7 | 7 | pIC50 | 1 | 
| Homo sapiens | Tyrosine-protein kinase LCK | 7.3 | 7.3 | 7.3 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase Lyn | 5.9 | 5.9 | 5.9 | pIC50 | 1 | 
| Homo sapiens | Tyrosine-protein kinase Lyn | 7 | 7 | 7 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase receptor FLT3 | 5 | 5 | 5 | pIC50 | 1 | 
| Homo sapiens | Tyrosine-protein kinase receptor FLT3 | 4.4 | 4.4 | 4.4 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase receptor RET | 6 | 6 | 6.1 | pKd | 2 | 
| Homo sapiens | Tyrosine-protein kinase receptor Tie-1 | 6 | 6 | 6 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase SRC | 5.7 | 5.7 | 5.7 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase TIE-2 | 6 | 6 | 6 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase YES | 6 | 6 | 6 | pKd | 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 R 28 | 2 P 29 | 3 V 30 | 4 G 31 | 5 S 37 | 6 _ _ | 7 _ _ | 8 _ _ | 9 _ _ | 10 _ _ | 11 V 38 | 12 C 39 | 13 S 40 | 14 V 50 | 15 A 51 | 16 V 52 | 17 K 53 | 18 K 54 | 19 L 55 | 20 R 67 | 
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 T 68 | 22 Y 69 | 23 R 70 | 24 E 71 | 25 L 72 | 26 R 73 | 27 L 74 | 28 L 75 | 29 K 76 | 30 H 77 | 31 L 78 | 32 K 79 | 33 E 81 | 34 N 82 | 35 V 83 | 36 I 84 | 37 G 85 | 38 L 86 | 39 L 87 | 40 D 88 | 
| • | •• | • | • | • | • | • | |||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 89 | 42 Y 103 | 43 L 104 | 44 V 105 | 45 T 106 | 46 T 107 | 47 L 108 | 48 M 109 | 49 G 110 | 50 _ _ | 51 A 111 | 52 D 112 | 53 L 113 | 54 N 114 | 55 N 115 | 56 I 116 | 57 V 117 | 58 K 118 | 59 C 119 | 60 Y 140 | 
| • | •• | • | •• | • | |||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I 141 | 62 H 142 | 63 S 143 | 64 A 144 | 65 G 145 | 66 I 146 | 67 I 147 | 68 H 148 | 69 R 149 | 70 D 150 | 71 L 151 | 72 K 152 | 73 P 153 | 74 S 154 | 75 N 155 | 76 V 156 | 77 A 157 | 78 V 158 | 79 I 166 | 80 L 167 | 
| • | • | • | • | • | |||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 168 | 82 F 169 | 83 G 170 | 84 _ _ | 85 _ _ | |||||||||||||||
| •• | •• | ||||||||||||||||||
Interaction pattern search
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