Structure of PDB 6zcy Chain A Binding Site BS01

Receptor Information
>6zcy Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSFGTVKKGYYQMKKVVKTVAVKILKLKDELLAEA
NVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNI
IELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRA
DENYYKAQTHKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKP
YRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAV
ELRLRNYYYDVVNHH
Ligand information
Ligand IDQF8
InChIInChI=1S/C22H26N10O/c1-13-17(26-15-6-8-24-11-15)12-32(29-13)19-7-9-25-22(28-19)27-14-4-5-18-16(10-14)20(21(33)23-2)30-31(18)3/h4-5,7,9-10,12,15,24,26H,6,8,11H2,1-3H3,(H,23,33)(H,25,27,28)/t15-/m1/s1
InChIKeyAPXVIACNUKLHFZ-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[C@@H]5CCNC5)c(C)n4)cc12
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)C(=O)NC)N[C@@H]5CCNC5
CACTVS 3.385CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[CH]5CCNC5)c(C)n4)cc12
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)C(=O)NC)NC5CCNC5
FormulaC22 H26 N10 O
Name~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
ChEMBLCHEMBL4753097
DrugBank
ZINC
PDB chain6zcy Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6zcy SYK Kinase domain in complex with azabenzimidazole inhibitor 16
Resolution1.81 Å
Binding residue
(original residue number in PDB)		L377 G378 A400 M448 M450 A451 G454 P455 R498 N499 L501 D512
Binding residue
(residue number reindexed from 1)		L15 G16 A36 M77 M79 A80 G83 P84 R127 N128 L130 D141
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512
Catalytic site (residue number reindexed from 1) D123 A125 R127 N128 D141
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:6zcy, PDBe:6zcy, PDBj:6zcy
PDBsum6zcy
PubMed
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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