Structure of PDB 3e7v Chain A Binding Site BS01

Receptor Information
>3e7v 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 IDDZO
InChIInChI=1S/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23)
InChIKeyJDNMRPIWJIDDAY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1cccc(c1)c2cnn3ccc(Nc4cccc(Cl)c4)nc23
ACDLabs 10.04Clc1cccc(c1)Nc2nc3c(cnn3cc2)c4cccc(N)c4
OpenEye OEToolkits 1.5.0c1cc(cc(c1)N)c2cnn3c2nc(cc3)Nc4cccc(c4)Cl
FormulaC18 H14 Cl N5
Name3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
ChEMBL
DrugBankDB07698
ZINCZINC000033943533
PDB chain3e7v Chain A Residue 1 [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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PDB3e7v Crystal Structure of Human Haspin with a pyrazolo-pyrimidine ligand
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I490 G491 A509 F605 E606 G609 L656 I686 D687
Binding residue
(residue number reindexed from 1)		I20 G21 A39 F135 E136 G139 L186 I216 D217
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3e7v, PDBe:3e7v, PDBj:3e7v
PDBsum3e7v
PubMed
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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