Structure of PDB 8x5k Chain A Binding Site BS01

Receptor Information
>8x5k Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKVVKTVAVKILKNEANDPAL
KDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQN
RHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDF
GLSKALRADENYYKAQPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSY
GQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPG
FAAVELRLRNYYYD
Ligand information
Ligand ID3YT
InChIInChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1
InChIKeyTXGKRVFSSHPBAJ-JKSUJKDBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)n2nccn2)Nc3c(cnc(n3)NC4CCCCC4N)C(=O)N
ACDLabs 12.01O=C(N)c1cnc(nc1Nc2cccc(c2)n3nccn3)NC4CCCCC4N
CACTVS 3.385N[C@H]1CCCC[C@H]1Nc2ncc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)n2nccn2)Nc3c(cnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N
CACTVS 3.385N[CH]1CCCC[CH]1Nc2ncc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2
FormulaC19 H23 N9 O
Name2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide
ChEMBLCHEMBL2177736
DrugBank
ZINCZINC000095572830
PDB chain8x5k 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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PDB8x5k The Crystal Structure of SYK from Biortus.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L377 G378 A400 M448 E449 A451 G454 P455 R498 L501 D512
Binding residue
(residue number reindexed from 1)		L15 G16 A37 M85 E86 A88 G91 P92 R135 L138 D149
Annotation score1
Enzymatic activity
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:8x5k, PDBe:8x5k, PDBj:8x5k
PDBsum8x5k
PubMed
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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