Structure of PDB 9flt Chain A Binding Site BS01

Receptor Information

>9flt Chain A (length=320) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGQKT
FEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWD
HYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSI
LHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPS
CGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKE
NNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFH
RTMLNFSSATDLLCQHSLFK

Ligand information

Ligand ID

A1IDF

InChI

InChI=1S/C17H15N5S/c1-11-9-22(2)21-17(11)20-15-4-3-14-16(19-15)13(10-23-14)12-5-7-18-8-6-12/h3-10H,1-2H3,(H,19,20,21)

InChIKey

WEAHBTIIZJSGDN-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cn(nc1Nc2ccc3c(n2)c(cs3)c4ccncc4)C
CACTVS 3.385	Cn1cc(C)c(Nc2ccc3scc(c4ccncc4)c3n2)n1

Formula

C17 H15 N5 S

Name

~{N}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine

ChEMBL

DrugBank

ZINC

PDB chain

9flt Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9flt Crystal structure of human Haspin (GSG2) kinase bound to chemical probe MU1920
Resolution	2.4 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)	I20 V28 A39 F127 F129 G130 L178 I208 D209 Y210
Annotation score	1

External links

PDB	RCSB:9flt, PDBe:9flt, PDBj:9flt
PDBsum	9flt
PubMed
UniProt	Q8TF76\|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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