Structure of PDB 9flb Chain A Binding Site BS01

Receptor Information
>9flb 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 IDA1IDB
InChIInChI=1S/C16H12N4S/c1-20-9-12(8-18-20)14-2-3-15-16(19-14)13(10-21-15)11-4-6-17-7-5-11/h2-10H,1H3
InChIKeyYILJPZBPSVVVEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc3c(n2)c(cs3)c4ccncc4
CACTVS 3.385Cn1cc(cn1)c2ccc3scc(c4ccncc4)c3n2
FormulaC16 H12 N4 S
Name5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain9flb 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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PDB9flb Crystal structure of haspin (GSG2) in complex with MU1464
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G491 V498 A509 K511 F605 E606 F607 L656 D687
Binding residue
(residue number reindexed from 1)		G21 V28 A39 K41 F135 E136 F137 L186 D217
Annotation score1
External links
PDB RCSB:9flb, PDBe:9flb, PDBj:9flb
PDBsum9flb
PubMed
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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