PDB-code
| Kinase structure | |
| Kinase: | KIT |
| Family: | PDGFR |
| Group: | TK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1805 |
| PDB: | 4U0I |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2014-10-08 |
| PubMed: | 25239608 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | 0LI |
 | |
| More entries for 4U0I | |||||
| 4U0I | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | out |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 58.9° (18.6Å) |
| G-rich loop rotation: | 47.1° |
| Quality Score: | 7.6 |
| Resolution: | 2 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-IV | Cluster I1 I7 | Ligand No No | Protein Yes No |
| Pocket alignment | |
| Uniprot sequence: | KTLGAGAFGKVVEVAVKMLALMSELKVLSYLGMNIVNLLGALVITEYCCYGDLLNFLRRFLASKNCIHRDLAARNILLICDFGLA |
| Sequence structure: | KTLGAGAFGKVVEVAVKMLALMSELKVLSYLGMNIVNLLGALVITEYCCYGDLLNFLRRFLASKNCIHRDLAARNILLICDFGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL1171837 |
| Bioaffinities: | 47 records for 16 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Fibroblast growth factor receptor 1 | 8.9 | 8.7 | 9.2 | pIC50 | 4 |
| Homo sapiens | Fibroblast growth factor receptor 2 | 8.9 | 8.9 | 8.9 | pIC50 | 1 |
| Homo sapiens | Fibroblast growth factor receptor 3 | 8 | 8 | 8 | pIC50 | 1 |
| Homo sapiens | Fibroblast growth factor receptor 4 | 8.2 | 8.2 | 8.2 | pIC50 | 1 |
| Homo sapiens | Platelet-derived growth factor receptor alpha | 8.6 | 8.6 | 8.6 | pIC50 | 1 |
| Homo sapiens | Platelet-derived growth factor receptor beta | 8.9 | 8.9 | 8.9 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase RIPK2 | 8.2 | 8.2 | 8.2 | pIC50 | 1 |
| Homo sapiens | Stem cell growth factor receptor | 8.8 | 8.3 | 8.8 | pIC50 | 3 |
| Homo sapiens | Tyrosine-protein kinase ABL | 9 | 8.1 | 9.5 | pIC50 | 18 |
| Homo sapiens | Tyrosine-protein kinase Lyn | 9.6 | 9.6 | 9.6 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor FLT3 | 9.5 | 9.5 | 9.5 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor RET | 7.6 | 7.5 | 9.5 | pIC50 | 4 |
| Gallus gallus | Tyrosine-protein kinase SRC | 9.1 | 9.1 | 9.1 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase SRC | 8.5 | 8.5 | 8.6 | pIC50 | 2 |
| Homo sapiens | Vascular endothelial growth factor receptor 1 | 7.7 | 7.7 | 7.7 | pIC50 | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 8.7 | 8.4 | 8.8 | pIC50 | 6 |
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 593 | 2 T 594 | 3 L 595 | 4 G 596 | 5 A 597 | 6 G 598 | 7 A 599 | 8 F 600 | 9 G 601 | 10 K 602 | 11 V 603 | 12 V 604 | 13 E 605 | 14 V 620 | 15 A 621 | 16 V 622 | 17 K 623 | 18 M 624 | 19 L 625 | 20 A 636 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 L 637 | 22 M 638 | 23 S 639 | 24 E 640 | 25 L 641 | 26 K 642 | 27 V 643 | 28 L 644 | 29 S 645 | 30 Y 646 | 31 L 647 | 32 G 648 | 33 M 651 | 34 N 652 | 35 I 653 | 36 V 654 | 37 N 655 | 38 L 656 | 39 L 657 | 40 G 658 |
| •• | • | • | • | • | • | ||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 659 | 42 L 667 | 43 V 668 | 44 I 669 | 45 T 670 | 46 E 671 | 47 Y 672 | 48 C 673 | 49 C 674 | 50 Y 675 | 51 G 676 | 52 D 677 | 53 L 678 | 54 L 679 | 55 N 680 | 56 F 681 | 57 L 682 | 58 R 683 | 59 R 684 | 60 F 782 |
| • | • | • | •• | •• | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 783 | 62 A 784 | 63 S 785 | 64 K 786 | 65 N 787 | 66 C 788 | 67 I 789 | 68 H 790 | 69 R 791 | 70 D 792 | 71 L 793 | 72 A 794 | 73 A 795 | 74 R 796 | 75 N 797 | 76 I 798 | 77 L 799 | 78 L 800 | 79 I 808 | 80 C 809 |
| • | • | •• | •• | • | • | • | • | ||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 810 | 82 F 811 | 83 G 812 | 84 L 813 | 85 A 814 | |||||||||||||||
| •• | •• | ||||||||||||||||||
Interaction pattern search
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