PDB-code
| Kinase structure | |
| Kinase: | BTK |
| Family: | Tec |
| Group: | TK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1948 |
| PDB: | 4NWM |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2014-04-02 |
| PubMed: | 24685542 |
| Chain: | B |
| (Alternate) Model: | B |
| Orthosteric ligand: | 2P5 |
 | |
| More entries for 4NWM | |||||
| 4NWM | Alternative model: | A | Chain: | A | |
| 4NWM | Alternative model: | A | Chain: | B | |
| 4NWM | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 57.4° (17Å) |
| G-rich loop rotation: | 68.8° |
| Quality Score: | 7.6 |
| Resolution: | 2.03 Å |
| Missing Residues: | 1 |
| Missing Atoms: | 29 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-II | Cluster I1 I2 I3 I5 I6 | Ligand No No No No Yes | Protein No No Yes Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | KELGTGQFGVVKYVAIKMIEFIEEAKVMMNLSEKLVQLYGVFIITEYMANGCLLNYLREYLESKQFLHRDLAARNCLVVSDFGLS |
| Sequence structure: | KELGTGQFGVVKYVAIKMIEFIEEAKVMMNLSEKLVQLYGVFIITEYMANG_LLNYLREYLESKQFLHRDLAARNCLVVSDFGLS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3263640 |
| Bioaffinities: | 24 records for 14 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Insulin-like growth factor I receptor | 4.8 | 4.8 | 4.8 | pIC50 | 1 |
| Homo sapiens | Insulin receptor | 5 | 5 | 5 | pIC50 | 1 |
| Homo sapiens | MAP kinase-activated protein kinase 2 | 4.9 | 4.9 | 4.9 | pIC50 | 1 |
| Homo sapiens | MAP kinase-activated protein kinase 3 | 6.7 | 6.7 | 6.7 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase BMX | 7.4 | 7.4 | 7.4 | pIC50 | 2 |
| Homo sapiens | Tyrosine-protein kinase BTK | 8.1 | 6.9 | 8.1 | pIC50 | 7 |
| Mus musculus | Tyrosine-protein kinase BTK | 7 | 7 | 7 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase ITK/TSK | 7.3 | 7.3 | 7.3 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase JAK2 | 5.5 | 5.5 | 5.5 | pIC50 | 2 |
| Homo sapiens | Tyrosine-protein kinase JAK3 | 4.5 | 4.5 | 4.5 | pIC50 | 2 |
| Homo sapiens | Tyrosine-protein kinase receptor FLT3 | 6.3 | 6.3 | 6.3 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase SRC | 5.6 | 5.6 | 5.6 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase TEC | 7.9 | 7.9 | 7.9 | pIC50 | 2 |
| Homo sapiens | Tyrosine-protein kinase TXK | 7.3 | 7.3 | 7.3 | 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 K 406 | 2 E 407 | 3 L 408 | 4 G 409 | 5 T 410 | 6 G 411 | 7 Q 412 | 8 F 413 | 9 G 414 | 10 V 415 | 11 V 416 | 12 K 417 | 13 Y 418 | 14 V 427 | 15 A 428 | 16 I 429 | 17 K 430 | 18 M 431 | 19 I 432 | 20 E 441 |
| • | • | • | • | • | •• | • | • | •• | |||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 442 | 22 I 443 | 23 E 444 | 24 E 445 | 25 A 446 | 26 K 447 | 27 V 448 | 28 M 449 | 29 M 450 | 30 N 451 | 31 L 452 | 32 S 453 | 33 E 455 | 34 K 456 | 35 L 457 | 36 V 458 | 37 Q 459 | 38 L 460 | 39 Y 461 | 40 G 462 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 463 | 42 F 471 | 43 I 472 | 44 I 473 | 45 T 474 | 46 E 475 | 47 Y 476 | 48 M 477 | 49 A 478 | 50 N 479 | 51 G 480 | 52 _ _ | 53 L 482 | 54 L 483 | 55 N 484 | 56 Y 485 | 57 L 486 | 58 R 487 | 59 E 488 | 60 Y 511 |
| • | •• | •• | • | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 512 | 62 E 513 | 63 S 514 | 64 K 515 | 65 Q 516 | 66 F 517 | 67 L 518 | 68 H 519 | 69 R 520 | 70 D 521 | 71 L 522 | 72 A 523 | 73 A 524 | 74 R 525 | 75 N 526 | 76 C 527 | 77 L 528 | 78 V 529 | 79 V 537 | 80 S 538 |
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 539 | 82 F 540 | 83 G 541 | 84 L 542 | 85 S 543 | |||||||||||||||
| • | • | • | |||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
