PDB-code
| Kinase structure | |
| Kinase: | CDK9 |
| Family: | CDK |
| Group: | CMGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1981 |
| PDB: | 4IMY |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2013-03-13 |
| PubMed: | 23471103 |
| Chain: | E |
| (Alternate) Model: | A |
| Orthosteric ligand: | AMP |
 | |
| More entries for 4IMY | |||||
| 4IMY | Alternative model: | A | Chain: | A | |
| 4IMY | Alternative model: | A | Chain: | C | |
| 4IMY | Alternative model: | B | Chain: | A | |
| 4IMY | Alternative model: | B | Chain: | C | |
| 4IMY | Alternative model: | B | Chain: | E | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 59.3° (18.1Å) |
| G-rich loop rotation: | 73° |
| Quality Score: | 8 |
| Resolution: | 2.94 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate | BP-I-B | |||
| Pocket alignment | |
| Uniprot sequence: | AKIGQGTFGEVFKVALKKVTALREIKILQLLKENVVNLIEIYLVFDFCE-HDLAGLLSNYIHRNKILHRDMKAANVLILADFGLA |
| Sequence structure: | AKIGQGTFGEVFKVALKKVTALREIKILQLLKENVVNLIEIYLVFDFCE_HDLAGLLSNYIHRNKILHRDMKAANVLILADFGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL752 |
| Bioaffinities: | 1 record for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Tyrosine-protein kinase SRC | 7 | 7 | 7 | pIC50 | 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 A 23 | 2 K 24 | 3 I 25 | 4 G 26 | 5 Q 27 | 6 G 28 | 7 T 29 | 8 F 30 | 9 G 31 | 10 E 32 | 11 V 33 | 12 F 34 | 13 K 35 | 14 V 45 | 15 A 46 | 16 L 47 | 17 K 48 | 18 K 49 | 19 V 50 | 20 T 62 |
| • | • | •• | |||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 A 63 | 22 L 64 | 23 R 65 | 24 E 66 | 25 I 67 | 26 K 68 | 27 I 69 | 28 L 70 | 29 Q 71 | 30 L 72 | 31 L 73 | 32 K 74 | 33 E 76 | 34 N 77 | 35 V 78 | 36 V 79 | 37 N 80 | 38 L 81 | 39 I 82 | 40 E 83 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 I 84 | 42 Y 100 | 43 L 101 | 44 V 102 | 45 F 103 | 46 D 104 | 47 F 105 | 48 C 106 | 49 E 107 | 50 _ _ | 51 H 108 | 52 D 109 | 53 L 110 | 54 A 111 | 55 G 112 | 56 L 113 | 57 L 114 | 58 S 115 | 59 N 116 | 60 Y 139 |
| •• | • | •• | |||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I 140 | 62 H 141 | 63 R 142 | 64 N 143 | 65 K 144 | 66 I 145 | 67 L 146 | 68 H 147 | 69 R 148 | 70 D 149 | 71 M 150 | 72 K 151 | 73 A 152 | 74 A 153 | 75 N 154 | 76 V 155 | 77 L 156 | 78 I 157 | 79 L 165 | 80 A 166 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 167 | 82 F 168 | 83 G 169 | 84 L 170 | 85 A 171 | |||||||||||||||
| •• | • | ||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
