Structure of PDB 6zcx Chain A Binding Site BS01

Receptor Information
>6zcx Chain A (length=266) 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
ELRLRNYYYDVVNHHH
Ligand information
Ligand IDQFQ
InChIInChI=1S/C23H28N10O/c1-14-18(27-16-5-4-9-25-12-16)13-33(30-14)20-8-10-26-23(29-20)28-15-6-7-19-17(11-15)21(22(34)24-2)31-32(19)3/h6-8,10-11,13,16,25,27H,4-5,9,12H2,1-3H3,(H,24,34)(H,26,28,29)/t16-/m1/s1
InChIKeyCGMCYALTKDQISD-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[C@@H]5CCCNC5)c(C)n4)cc12
CACTVS 3.385CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[CH]5CCCNC5)c(C)n4)cc12
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)C(=O)NC)N[C@@H]5CCCNC5
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)C(=O)NC)NC5CCCNC5
FormulaC23 H28 N10 O
Name~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
ChEMBLCHEMBL4760325
DrugBank
ZINC
PDB chain6zcx Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zcx SYK Kinase domain in complex with azabenzimidazole inhibitor 18
Resolution1.66 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:6zcx, PDBe:6zcx, PDBj:6zcx
PDBsum6zcx
PubMed
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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