Structure of PDB 6hm7 Chain A Binding Site BS01

Receptor Information
>6hm7 Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPA
LKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQ
NRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISD
FGLSKALRADENYYKAQTWPVKWYAPECINYYKFSSKSDVWSFGVLMWEA
FSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVEN
RPGFAAVELRLRNYYYDV
Ligand information
Ligand IDGDH
InChIInChI=1S/C24H26N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,25H,9-12,16H2,1-2H3
InChIKeyKYANYGKXMNYFBX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccnc(c1)COc2cccc(c2c3ccc4c(c3)CCNCC4)OC
CACTVS 3.385COc1cccc(OCc2cc(C)ccn2)c1c3ccc4CCNCCc4c3
FormulaC24 H26 N2 O2
Name7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{H}-3-benzazepine
ChEMBLCHEMBL4291402
DrugBank
ZINC
PDB chain6hm7 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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PDB6hm7 Discovery of potent and selective Spleen Tyrosine Kinase inhibitors for the topical treatment of inflammatory skin disease.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		V385 A400 A451 G454 P455 L501 D512
Binding residue
(residue number reindexed from 1)		V23 A38 A89 G92 P93 L139 D150
Annotation score1
Binding affinityMOAD: ic50=79.4nM
PDBbind-CN: -logKd/Ki=7.10,IC50=79.4nM
BindingDB: IC50=79nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 R498 N499 D512
Catalytic site (residue number reindexed from 1) D132 R136 N137 D150
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:6hm7, PDBe:6hm7, PDBj:6hm7
PDBsum6hm7
PubMed30249354
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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