Structure of PDB 6zc0 Chain A Binding Site BS01

Receptor Information
>6zc0 Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSFGTVKKGYYQMKKVVKTVAVKILKLKDELLAEA
NVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNI
IELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRA
DENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQK
PYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAA
VELRLRNYYYDVVNHHH
Ligand information
Ligand IDQDZ
InChIInChI=1S/C21H21N7/c1-26(2)12-14-11-23-28(13-14)18-7-9-22-21-19(18)24-20(25-21)16-5-4-6-17-15(16)8-10-27(17)3/h4-11,13H,12H2,1-3H3,(H,22,24,25)
InChIKeyTVDTXKARIOKJSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1ccc2c1cccc2c3[nH]c4c(n3)c(ccn4)n5cc(cn5)CN(C)C
CACTVS 3.385CN(C)Cc1cnn(c1)c2ccnc3[nH]c(nc23)c4cccc5n(C)ccc45
FormulaC21 H21 N7
Name~{N},~{N}-dimethyl-1-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
ChEMBLCHEMBL4747780
DrugBank
ZINC
PDB chain6zc0 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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PDB6zc0 SYK Kinase domain in complex with azabenzimidazole inhibitor 2b
Resolution1.97 Å
Binding residue
(original residue number in PDB)		L377 V385 A400 K402 M448 E449 M450 A451 E452 G454 P455 L501 D512
Binding residue
(residue number reindexed from 1)		L15 V21 A36 K38 M77 E78 M79 A80 E81 G83 P84 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:6zc0, PDBe:6zc0, PDBj:6zc0
PDBsum6zc0
PubMed
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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