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BioLiP

Structure of PDB 9flq Chain A Binding Site BS01

Receptor Information
>9flq 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 IDA1IDD
InChIInChI=1S/C16H15N7/c1-22-10-12(8-19-22)15-3-5-23-16(21-15)14(9-20-23)11-2-4-18-13(6-11)7-17/h2-6,8-10H,7,17H2,1H3
InChIKeyFVQBDHAVXPEVEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccn3c(n2)c(cn3)c4ccnc(c4)CN
CACTVS 3.385Cn1cc(cn1)c2ccn3ncc(c4ccnc(CN)c4)c3n2
FormulaC16 H15 N7
Name[4-[5-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridin-2-yl]methanamine
ChEMBL
DrugBank
ZINC
PDB chain9flq Chain A Residue 806 [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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PDB9flq Crystal structure of human Haspin (GSG2) kinase bound to MU1959
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I490 A509 K511 F605 F607 G608 G609 D611 G653 L656 I686 D687
Binding residue
(residue number reindexed from 1)		I20 A39 K41 F135 F137 G138 G139 D141 G183 L186 I216 D217
Annotation score1
External links
PDB RCSB:9flq, PDBe:9flq, PDBj:9flq
PDBsum9flq
PubMed
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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