Structure of PDB 8rdk Chain A Binding Site BS02

Receptor Information
>8rdk 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 IDYQT
InChIInChI=1S/C16H11N3/c1-4-17-5-2-11(1)15-10-19-16-8-13-9-18-6-3-12(13)7-14(15)16/h1-10,19H
InChIKeyDFIYULDPYGDCHT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[nH]1cc(c2ccncc2)c3cc4ccncc4cc13
OpenEye OEToolkits 2.0.7c1cnccc1c2c[nH]c3c2cc4ccncc4c3
FormulaC16 H11 N3
Name3-pyridin-4-yl-1~{H}-pyrrolo[3,2-g]isoquinoline
ChEMBL
DrugBank
ZINC
PDB chain8rdk Chain A Residue 803 [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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PDB8rdk Crystal structure of human Haspin (GSG2) kinase bound to MD420
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I490 E492 V498 A509 E606 F607 G608 L656 I686
Binding residue
(residue number reindexed from 1)		I20 E22 V28 A39 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:8rdk, PDBe:8rdk, PDBj:8rdk
PDBsum8rdk
PubMed39067440
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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