Structure of PDB 7ops Chain A Binding Site BS01

Receptor Information
>7ops Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDL
VNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYP
PLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLS
SLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLN
GKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFD
IYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQI
KRKIQEFHRTMLNFSSATDLLCQHSLFK
Ligand information
Ligand ID07C
InChIInChI=1S/C12H8N4O2S/c1-19-12-14-6-8-4-7-5-13-3-2-9(7)11(16(17)18)10(8)15-12/h2-6H,1H3
InChIKeyFAEYQDREFVLABR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CSc1ncc2cc3cnccc3c(c2n1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7CSc1ncc2cc3cnccc3c(c2n1)[N+](=O)[O-]
FormulaC12 H8 N4 O2 S
Name2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline
ChEMBLCHEMBL5183366
DrugBank
ZINC
PDB chain7ops 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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PDB7ops Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		F495 V498 A509 I557 E606 F607 G608 L656 I686
Binding residue
(residue number reindexed from 1)		F25 V28 A39 I87 E136 F137 G138 L186 I216
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:7ops, PDBe:7ops, PDBj:7ops
PDBsum7ops
PubMed35447555
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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