 
		
	                PDB-code
	                
	                        
	                
	        
		| Structural information | |
| DFG conformation: | in | 
| αC-helix conformation: | in | 
| G-rich loop angle (distance): | 52.6° (16.1Å) | 
| G-rich loop rotation: | 46.3° | 
| Quality Score: | 9.4 | 
| Resolution: | 2.1 Å | 
| Missing Residues: | 0 | 
| Missing Atoms: | 6 | 
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-I FP-II | Cluster I4 I5 I11 | Ligand No No No | Protein Yes Yes Yes | 
| Pocket alignment | |
| Uniprot sequence: | RTIGDGNFAVVKEYALKIIMIQNEVSILRRVKPNIVLLIEEYLVMELVKGGDLFDAITSYLHSLNIVHRDIKPENLLVLGDFGLA | 
| Sequence structure: | RTIGDGNFAVVKEYALKIIMIQNEVSILRRVKPNIVLLIEEYLVMELVKGGDLFDAITSYLHSLNIVHRDIKPENLLVLGDFGLA | 
| Ligand affinity | |
| ChEMBL ID: | CHEMBL1789941 | 
| Bioaffinities: | 274 records for 117 kinases | 
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records | 
|---|---|---|---|---|---|---|
| Homo sapiens | Adaptor-associated kinase | 6.9 | 6.9 | 6.9 | pKd | 1 | 
| Homo sapiens | ALK tyrosine kinase receptor | 5.8 | 5.8 | 5.8 | pKd | 1 | 
| Homo sapiens | Ankyrin repeat and protein kinase domain-containing protein 1 | 6.4 | 6.4 | 6.4 | pKd | 1 | 
| Homo sapiens | BMP-2-inducible protein kinase | 6.7 | 6.7 | 6.7 | pKd | 1 | 
| Homo sapiens | Bone morphogenetic protein receptor type-1B | 5.8 | 5.8 | 5.8 | pKd | 1 | 
| Homo sapiens | Bone morphogenetic protein receptor type-2 | 6 | 6 | 6 | pKd | 1 | 
| Homo sapiens | CaM kinase I alpha | 6.3 | 6.3 | 6.3 | pKd | 1 | 
| Homo sapiens | CaM kinase I delta | 6.9 | 6.9 | 6.9 | pKd | 1 | 
| Homo sapiens | CaM kinase I gamma | 5.7 | 5.7 | 5.7 | pKd | 1 | 
| Homo sapiens | CaM kinase II alpha | 7.3 | 7.3 | 7.3 | pKd | 1 | 
| Homo sapiens | CaM kinase II beta | 6.5 | 6.5 | 6.5 | pKd | 1 | 
| Homo sapiens | CaM kinase II delta | 7.1 | 7.1 | 7.1 | pKd | 1 | 
| Homo sapiens | CaM kinase II gamma | 7 | 7 | 7 | pKd | 1 | 
| Homo sapiens | Casein kinase I alpha | 5.8 | 5.8 | 5.8 | pKd | 1 | 
| Homo sapiens | Casein kinase II alpha | 5.4 | 5.4 | 5.4 | pKd | 1 | 
| Homo sapiens | Casein kinase II alpha (prime) | 5.5 | 5.5 | 5.5 | pKd | 1 | 
| Homo sapiens | cGMP-dependent protein kinase 2 | 6.2 | 6.2 | 6.2 | pKd | 1 | 
| Homo sapiens | c-Jun N-terminal kinase 1 | 5.3 | 5.3 | 5.3 | pKd | 1 | 
| Homo sapiens | Cyclin-dependent kinase 7 | 5.5 | 5.5 | 5.5 | pKd | 1 | 
| Homo sapiens | Death-associated protein kinase 1 | 7.1 | 7.1 | 7.1 | pKd | 1 | 
| Homo sapiens | Death-associated protein kinase 2 | 7 | 7 | 7 | pKd | 1 | 
| Homo sapiens | Death-associated protein kinase 3 | 7.1 | 7.1 | 7.1 | pKd | 1 | 
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 1 | 5.7 | 5.7 | 5.7 | pKd | 1 | 
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 2 | 5.4 | 5.4 | 5.4 | pKd | 1 | 
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 3 | 6.3 | 6.3 | 6.3 | pKd | 1 | 
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 4 | 5.8 | 5.8 | 5.8 | pKd | 1 | 
| Homo sapiens | Dual specificity protein kinase CLK2 | 6.3 | 6.3 | 6.3 | pKd | 2 | 
| Homo sapiens | Dual specificity protein kinase CLK4 | 5.8 | 5.8 | 5.8 | pKd | 2 | 
| Homo sapiens | Dual specificity protein kinase TTK | 6.3 | 6.3 | 6.3 | pKd | 1 | 
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 6 | 6 | 6 | pKd | 1 | 
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 2 | 5.4 | 5.4 | 5.4 | pKd | 1 | 
| Homo sapiens | Ephrin type-A receptor 3 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | G protein-coupled receptor kinase 4 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | G protein-coupled receptor kinase 7 | 6.3 | 6.3 | 6.3 | pKd | 1 | 
| Homo sapiens | Homeodomain-interacting protein kinase 1 | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Homo sapiens | Homeodomain-interacting protein kinase 2 | 6 | 6 | 6 | pKd | 1 | 
| Homo sapiens | Homeodomain-interacting protein kinase 3 | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Homo sapiens | Inhibitor of nuclear factor kappa B kinase beta subunit | 5.6 | 5.6 | 5.6 | pKd | 1 | 
| Homo sapiens | Inhibitor of nuclear factor kappa B kinase epsilon subunit | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Homo sapiens | Interleukin-1 receptor-associated kinase 1 | 6.5 | 6.5 | 6.5 | pKd | 1 | 
| Homo sapiens | Leucine-rich repeat serine/threonine-protein kinase 2 | 6.5 | 6.5 | 7.1 | pKd | 2 | 
| Homo sapiens | Leukocyte tyrosine kinase receptor | 6.4 | 6.4 | 6.4 | pKd | 1 | 
| Homo sapiens | MAP kinase signal-integrating kinase 2 | 6.7 | 6.7 | 6.7 | pKd | 1 | 
| Homo sapiens | MAP/microtubule affinity-regulating kinase 2 | 6.2 | 6.2 | 6.2 | pKd | 1 | 
| Homo sapiens | Maternal embryonic leucine zipper kinase | 5.7 | 5.7 | 5.7 | pKd | 1 | 
| Homo sapiens | Microtubule-associated serine/threonine-protein kinase 1 | 6.3 | 6.3 | 6.3 | pKd | 1 | 
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 1 | 5.4 | 5.4 | 5.4 | pKd | 1 | 
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 15 | 6 | 6 | 6 | pKd | 1 | 
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 2 | 7.4 | 7.4 | 7.4 | pKd | 1 | 
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 3 | 6.8 | 6.8 | 6.8 | pKd | 1 | 
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 7 | 6.1 | 6.1 | 6.1 | pKd | 1 | 
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 2 | 5.7 | 5.7 | 5.7 | pKd | 1 | 
| Homo sapiens | Myosin light chain kinase, smooth muscle | 6.4 | 6.4 | 6.4 | pKd | 1 | 
| Homo sapiens | Myotonin-protein kinase | 5.5 | 5.5 | 5.5 | pKd | 1 | 
| Homo sapiens | Nerve growth factor receptor Trk-A | 5.8 | 5.8 | 5.8 | pKd | 1 | 
| Homo sapiens | Neurotrophic tyrosine kinase receptor type 2 | 6.4 | 6.4 | 6.4 | pKd | 1 | 
| Homo sapiens | NT-3 growth factor receptor | 6.5 | 6.5 | 6.5 | pKd | 1 | 
| Homo sapiens | NUAK family SNF1-like kinase 2 | 6.5 | 6.5 | 6.5 | pKd | 1 | 
| Homo sapiens | Phosphorylase kinase gamma subunit 1 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | Phosphorylase kinase gamma subunit 2 | 6 | 6 | 6 | pKd | 1 | 
| Homo sapiens | Protein kinase C epsilon | 6.3 | 6.3 | 6.3 | pKd | 1 | 
| Homo sapiens | Putative uncharacterized serine/threonine-protein kinase SgK110 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | Receptor-interacting serine/threonine-protein kinase 4 | 5.7 | 5.7 | 5.7 | pKd | 1 | 
| Homo sapiens | Rho-associated protein kinase 1 | 7.2 | 7.2 | 7.2 | pKd | 1 | 
| Homo sapiens | Rho-associated protein kinase 2 | 7.3 | 7.3 | 7.3 | pKd | 1 | 
| Homo sapiens | Rhodopsin kinase | 6.1 | 6.1 | 6.1 | pKd | 1 | 
| Homo sapiens | Ribosomal protein S6 kinase alpha 1 | 6.9 | 6.9 | 6.9 | pKd | 2 | 
| Homo sapiens | Ribosomal protein S6 kinase alpha 2 | 6.8 | 6.8 | 6.8 | pKd | 2 | 
| Homo sapiens | Ribosomal protein S6 kinase alpha 4 | 6.5 | 6.5 | 6.5 | pKd | 2 | 
| Homo sapiens | Ribosomal protein S6 kinase alpha 5 | 6.9 | 6.9 | 6.9 | pKd | 2 | 
| Homo sapiens | Ribosomal protein S6 kinase alpha 6 | 5.9 | 5.9 | 6.8 | pKd | 4 | 
| Homo sapiens | Serine/threonine-protein kinase 16 | 6.3 | 6.3 | 6.3 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase 17A | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase 17B | 5.5 | 5.5 | 5.5 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase 25 | 5.2 | 5.2 | 5.2 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase Aurora-C | 5.1 | 5.1 | 5.1 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase B-raf | 5.4 | 5.4 | 5.7 | pKd | 2 | 
| Homo sapiens | Serine/threonine-protein kinase DCLK1 | 7.2 | 7.2 | 7.2 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase DCLK2 | 6.1 | 6.1 | 6.1 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase DCLK3 | 6.6 | 6.6 | 6.6 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase GAK | 7 | 7 | 7 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase MST4 | 5.5 | 5.5 | 5.5 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase Nek3 | 6 | 6 | 6 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase NEK7 | 5.3 | 5.3 | 5.3 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase OSR1 | 5.6 | 5.6 | 5.6 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase PAK 4 | 5.8 | 5.8 | 5.8 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase PAK6 | 5.5 | 5.5 | 5.5 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase PAK7 | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Mycobacterium tuberculosis | Serine/threonine-protein kinase pknB | 5.4 | 5.4 | 5.4 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase PLK1 | 6.9 | 6.9 | 6.9 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase PLK2 | 5.8 | 5.8 | 5.8 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase PLK3 | 6.2 | 6.2 | 6.2 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase PLK4 | 6.7 | 6.7 | 6.7 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase RIO1 | 5.6 | 5.6 | 5.6 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase RIO2 | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase RIO3 | 5.7 | 5.7 | 5.7 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase SBK1 | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase SIK3 | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase SRPK1 | 5.7 | 5.7 | 5.7 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase SRPK3 | 5.5 | 5.5 | 5.5 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase TAO1 | 5.9 | 5.9 | 5.9 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase TAO2 | 6.5 | 6.5 | 6.5 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase TAO3 | 6.2 | 6.2 | 6.2 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase TBK1 | 5.8 | 5.8 | 5.8 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase ULK1 | 6.5 | 6.5 | 6.5 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase ULK2 | 6.7 | 6.7 | 6.7 | pKd | 1 | 
| Homo sapiens | Serine/threonine-protein kinase ULK3 | 5.6 | 5.6 | 5.6 | pKd | 1 | 
| Homo sapiens | SPS1/STE20-related protein kinase YSK4 | 6.6 | 6.6 | 6.6 | pKd | 1 | 
| Homo sapiens | STE20/SPS1-related proline-alanine-rich protein kinase | 5.7 | 5.7 | 5.7 | pKd | 1 | 
| Homo sapiens | Stem cell growth factor receptor | 5.2 | 5.2 | 5.2 | pKd | 3 | 
| Homo sapiens | Tyrosine kinase non-receptor protein 2 | 5.6 | 5.6 | 5.6 | pKd | 1 | 
| Homo sapiens | Tyrosine-protein kinase ABL | 5.5 | 5 | 6 | pKd | 8 | 
| Homo sapiens | Tyrosine-protein kinase JAK1 | 7.6 | 7.6 | 7.6 | pEC50 | 4 | 
| Homo sapiens | Tyrosine-protein kinase JAK1 | 8.5 | 6 | 9.4 | pIC50 | 28 | 
| Homo sapiens | Tyrosine-protein kinase JAK1 | 8.5 | 8.5 | 8.5 | pKd | 2 | 
| Homo sapiens | Tyrosine-protein kinase JAK1 | 9.7 | 9.7 | 10.1 | pKi | 6 | 
| Homo sapiens | Tyrosine-protein kinase JAK2 | 7.9 | 7.9 | 7.9 | pEC50 | 4 | 
| Homo sapiens | Tyrosine-protein kinase JAK2 | 8.2 | 5.3 | 10.3 | pIC50 | 38 | 
| Homo sapiens | Tyrosine-protein kinase JAK2 | 10.4 | 10.4 | 10.4 | pKd | 2 | 
| Homo sapiens | Tyrosine-protein kinase JAK2 | 10 | 9.6 | 10 | pKi | 6 | 
| Homo sapiens | Tyrosine-protein kinase JAK3 | 6.4 | 5.7 | 8.6 | pIC50 | 16 | 
| Homo sapiens | Tyrosine-protein kinase JAK3 | 8.7 | 8.7 | 8.7 | pKd | 2 | 
| Homo sapiens | Tyrosine-protein kinase JAK3 | 8.5 | 8.5 | 8.5 | pKi | 6 | 
| Homo sapiens | Tyrosine-protein kinase receptor RET | 6.2 | 6.1 | 6.7 | pKd | 4 | 
| Homo sapiens | Tyrosine-protein kinase TYK2 | 8 | 8 | 8 | pEC50 | 2 | 
| Homo sapiens | Tyrosine-protein kinase TYK2 | 7.7 | 7.5 | 9.4 | pIC50 | 10 | 
| Homo sapiens | Tyrosine-protein kinase TYK2 | 5.9 | 5.9 | 9.1 | pKd | 4 | 
| Homo sapiens | Tyrosine-protein kinase TYK2 | 9.3 | 9.3 | 9.3 | pKi | 8 | 
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 394 | 2 T 395 | 3 I 396 | 4 G 397 | 5 D 398 | 6 G 399 | 7 N 400 | 8 F 401 | 9 A 402 | 10 V 403 | 11 V 404 | 12 K 405 | 13 E 406 | 14 Y 416 | 15 A 417 | 16 L 418 | 17 K 419 | 18 I 420 | 19 I 421 | 20 M 432 | 
| • | • | • | • | • | • | • | • | ||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 I 433 | 22 Q 434 | 23 N 435 | 24 E 436 | 25 V 437 | 26 S 438 | 27 I 439 | 28 L 440 | 29 R 441 | 30 R 442 | 31 V 443 | 32 K 444 | 33 P 446 | 34 N 447 | 35 I 448 | 36 V 449 | 37 L 450 | 38 L 451 | 39 I 452 | 40 E 453 | 
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 E 454 | 42 Y 462 | 43 L 463 | 44 V 464 | 45 M 465 | 46 E 466 | 47 L 467 | 48 V 468 | 49 K 469 | 50 G 470 | 51 G 471 | 52 D 472 | 53 L 473 | 54 F 474 | 55 D 475 | 56 A 476 | 57 I 477 | 58 T 478 | 59 S 479 | 60 Y 501 | 
| • | • | • | •• | ||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 502 | 62 H 503 | 63 S 504 | 64 L 505 | 65 N 506 | 66 I 507 | 67 V 508 | 68 H 509 | 69 R 510 | 70 D 511 | 71 I 512 | 72 K 513 | 73 P 514 | 74 E 515 | 75 N 516 | 76 L 517 | 77 L 518 | 78 V 519 | 79 L 531 | 80 G 532 | 
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 533 | 82 F 534 | 83 G 535 | 84 L 536 | 85 A 537 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
							
				
  
			 
 




