Structure of PDB 6zcs Chain A Binding Site BS01

Receptor Information
>6zcs Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKPALKDEL
LAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVK
DKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSK
ALRADENYYKAQTHKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSY
GQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPG
FAAVELRLRNYYYDVVNHH
Ligand information
Ligand IDQFE
InChIInChI=1S/C23H24N8O/c1-30-9-6-15-16(3-2-4-19(15)30)22-28-21-20(5-8-25-23(21)29-22)31-12-14(11-26-31)27-18-7-10-32-13-17(18)24/h2-6,8-9,11-12,17-18,27H,7,10,13,24H2,1H3,(H,25,28,29)/t17-,18+/m0/s1
InChIKeyMXZJNQSPLXUEQL-ZWKOTPCHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1ccc2c1cccc2c3[nH]c4nccc(n5cc(N[C@@H]6CCOC[C@@H]6N)cn5)c4n3
OpenEye OEToolkits 2.0.7Cn1ccc2c1cccc2c3[nH]c4c(n3)c(ccn4)n5cc(cn5)N[C@@H]6CCOC[C@@H]6N
OpenEye OEToolkits 2.0.7Cn1ccc2c1cccc2c3[nH]c4c(n3)c(ccn4)n5cc(cn5)NC6CCOCC6N
CACTVS 3.385Cn1ccc2c1cccc2c3[nH]c4nccc(n5cc(N[CH]6CCOC[CH]6N)cn5)c4n3
FormulaC23 H24 N8 O
Name(3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine
ChEMBLCHEMBL4740065
DrugBank
ZINC
PDB chain6zcs 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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PDB6zcs SYK Kinase domain in complex with azabenzimidazole inhibitor 3
Resolution1.47 Å
Binding residue
(original residue number in PDB)		L377 A400 M448 M450 A451 G454 P455 R498 L501 S511 D512
Binding residue
(residue number reindexed from 1)		L15 A38 M81 M83 A84 G87 P88 R131 L134 S144 D145
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145
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:6zcs, PDBe:6zcs, PDBj:6zcs
PDBsum6zcs
PubMed
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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