Structure of PDB 9flc Chain A Binding Site BS01

Receptor Information
>9flc 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 IDA1IDA
InChIInChI=1S/C16H12N4S/c1-20-9-6-14(19-20)13-2-3-15-16(18-13)12(10-21-15)11-4-7-17-8-5-11/h2-10H,1H3
InChIKeyLXGOVQVQBLFWHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1ccc(n1)c2ccc3c(n2)c(cs3)c4ccncc4
CACTVS 3.385Cn1ccc(n1)c2ccc3scc(c4ccncc4)c3n2
FormulaC16 H12 N4 S
Name5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain9flc 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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PDB9flc Crystal structure of haspin (GSG2) in complex with MU1668
Resolution2.18 Å
Binding residue
(original residue number in PDB)		V498 A509 K511 E535 F605 F607 G608 L656 I686 D687
Binding residue
(residue number reindexed from 1)		V28 A39 K41 E65 F135 F137 G138 L186 I216 D217
Annotation score1
External links
PDB RCSB:9flc, PDBe:9flc, PDBj:9flc
PDBsum9flc
PubMed
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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