PDB-code
| Kinase structure | |
| Kinase: | IKBKB (IKKb) |
| Family: | IKK |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2039 |
| PDB: | 4KIK |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2013-06-26 |
| PubMed: | 23792959 |
| Chain: | B |
| (Alternate) Model: | A |
| Orthosteric ligand: | KSA |
 | |
| More entries for 4KIK | |||||
| 4KIK | Alternative model: | A | Chain: | A | |
| 4KIK | Alternative model: | B | Chain: | A | |
| 4KIK | Alternative model: | B | Chain: | B | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 57.8° (17.8Å) |
| G-rich loop rotation: | 61.1° |
| Quality Score: | 8 |
| Resolution: | 2.83 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front | ||||
| Pocket alignment | |
| Uniprot sequence: | ERLGTGGFGNVIRIAIKQCRWCLEIQIMRRLTPNVVAARDVLLAMEYCQGGDLRKYLNQYLHENRIIHRDLKPENIVLIIDLGYA |
| Sequence structure: | ERLGTGGFGNVIRIAIKQCRWCLEIQIMRRLTPNVVAARDVLLAMEYCQGGDLRKYLNQYLHENRIIHRDLKPENIVLIIDLGYA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL281948 |
| Bioaffinities: | 10 records for 6 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | cAMP-dependent protein kinase alpha-catalytic subunit | 10.8 | 10.8 | 10.8 | pIC50 | 1 |
| Gallus gallus | Myosin light chain kinase, smooth muscle | 10.7 | 10.7 | 10.7 | pIC50 | 1 |
| Homo sapiens | Myosin light chain kinase, smooth muscle | 7.7 | 7.7 | 7.7 | pIC50 | 1 |
| Homo sapiens | Myosin light chain kinase, smooth muscle | 7.7 | 7.7 | 7.7 | pKi | 1 |
| Homo sapiens | Nerve growth factor receptor Trk-A | 7.9 | 7.9 | 8.6 | pIC50 | 3 |
| Rattus norvegicus | Protein kinase C gamma | 6.3 | 6.3 | 6.3 | pIC50 | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 7.4 | 7.4 | 7.4 | pIC50 | 2 |
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 E 19 | 2 R 20 | 3 L 21 | 4 G 22 | 5 T 23 | 6 G 24 | 7 G 25 | 8 F 26 | 9 G 27 | 10 N 28 | 11 V 29 | 12 I 30 | 13 R 31 | 14 I 41 | 15 A 42 | 16 I 43 | 17 K 44 | 18 Q 45 | 19 C 46 | 20 R 57 |
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 W 58 | 22 C 59 | 23 L 60 | 24 E 61 | 25 I 62 | 26 Q 63 | 27 I 64 | 28 M 65 | 29 R 66 | 30 R 67 | 31 L 68 | 32 T 69 | 33 P 71 | 34 N 72 | 35 V 73 | 36 V 74 | 37 A 75 | 38 A 76 | 39 R 77 | 40 D 78 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 79 | 42 L 93 | 43 L 94 | 44 A 95 | 45 M 96 | 46 E 97 | 47 Y 98 | 48 C 99 | 49 Q 100 | 50 G 101 | 51 G 102 | 52 D 103 | 53 L 104 | 54 R 105 | 55 K 106 | 56 Y 107 | 57 L 108 | 58 N 109 | 59 Q 110 | 60 Y 135 |
| • | • | •• | •• | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 136 | 62 H 137 | 63 E 138 | 64 N 139 | 65 R 140 | 66 I 141 | 67 I 142 | 68 H 143 | 69 R 144 | 70 D 145 | 71 L 146 | 72 K 147 | 73 P 148 | 74 E 149 | 75 N 150 | 76 I 151 | 77 V 152 | 78 L 153 | 79 I 164 | 80 I 165 |
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 166 | 82 L 167 | 83 G 168 | 84 Y 169 | 85 A 170 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
