Structure of PDB 6z59 Chain A Binding Site BS01

Receptor Information
>6z59 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 IDQ98
InChIInChI=1S/C17H17N5O2/c23-17-13-3-1-2-12(10-13)14-11-20-22-7-4-15(21-16(14)22)18-5-8-24-9-6-19-17/h1-4,7,10-11H,5-6,8-9H2,(H,18,21)(H,19,23)
InChIKeySOQJGMPMKVQEAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NCCOCCNc2ccn3ncc(c4cccc1c4)c3n2
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)C(=O)NCCOCCNc3ccn4c(c2cn4)n3
FormulaC17 H17 N5 O2
Name11-oxa-8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one
ChEMBL
DrugBank
ZINC
PDB chain6z59 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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PDB6z59 Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003816
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I490 A509 K511 F605 E606 F607 G608 G609 L656 I686 D687
Binding residue
(residue number reindexed from 1)		I20 A39 K41 F135 E136 F137 G138 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6z59, PDBe:6z59, PDBj:6z59
PDBsum6z59
PubMed
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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