Structure of PDB 9flo Chain A Binding Site BS01

Receptor Information
>9flo Chain A (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ECSQKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAI
EGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCV
QGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQM
RTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKL
HYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDG
DYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTP
AMKQIKRKIQEFHRTMLNFSSATDLLCQHSLF
Ligand information
Ligand IDA1IDC
InChIInChI=1S/C15H13N5S2/c1-9-7-20(2)19-15(9)18-13-4-3-12-14(17-13)10(8-21-12)11-5-6-16-22-11/h3-8H,1-2H3,(H,17,18,19)
InChIKeyZESZPGWEQAVONG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(C)c(Nc2ccc3scc(c4sncc4)c3n2)n1
OpenEye OEToolkits 2.0.7Cc1cn(nc1Nc2ccc3c(n2)c(cs3)c4ccns4)C
FormulaC15 H13 N5 S2
Name~{N}-(1,4-dimethylpyrazol-3-yl)-3-(1,2-thiazol-5-yl)thieno[3,2-b]pyridin-5-amine
ChEMBL
DrugBank
ZINC
PDB chain9flo Chain A Residue 802 [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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PDB9flo Crystal structure of human Haspin (GSG2) kinase bound to MU2181
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I490 V498 A509 F605 F607 G608 L656 I686 D687 Y688
Binding residue
(residue number reindexed from 1)		I25 V33 A44 F140 F142 G143 L191 I221 D222 Y223
Annotation score1
External links
PDB RCSB:9flo, PDBe:9flo, PDBj:9flo
PDBsum9flo
PubMed
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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