Structure of PDB 7sqm Chain A Binding Site BS01

Receptor Information
>7sqm Chain A (length=346) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNKKASDAEKVYGECSQKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTI
ADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNR
TEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIV
LEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHW
GNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFC
DVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKM
LKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDLLCQHSLFK
Ligand information
Ligand IDA5G
InChIInChI=1S/C16H17F2N5S/c1-16(19)4-6-22(7-5-16)15-21-23-13(9-20-14(23)24-15)11-3-2-10(17)8-12(11)18/h2-3,8-9H,4-7,19H2,1H3
InChIKeyZGROGDMIGGHZAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccc(c2cnc3sc(nn23)N2CCC(C)(N)CC2)c(F)c1
CACTVS 3.385CC1(N)CCN(CC1)c2sc3ncc(n3n2)c4ccc(F)cc4F
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2nn3c(cnc3s2)c4ccc(cc4F)F)N
FormulaC16 H17 F2 N5 S
Name1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylpiperidin-4-amine;
INE963
ChEMBLCHEMBL5201780
DrugBank
ZINC
PDB chain7sqm Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7sqm Towards automated crystallographic structure refinement with phenix.refine.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		I490 A509 K511 I557 F605 F607 D611 G653 L656 I686
Binding residue
(residue number reindexed from 1)		I38 A57 K59 I105 F153 F155 D159 G201 L204 I234
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7sqm, PDBe:7sqm, PDBj:7sqm
PDBsum7sqm
PubMed
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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