Structure of PDB 6z57 Chain A Binding Site BS01

Receptor Information
>6z57 Chain A (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPD
LVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSY
PPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKL
SSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTL
NGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQF
DIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQ
IKRKIQEFHRTMLNFSSATDLLCQHSLFK
Ligand information
Ligand IDQ8W
InChIInChI=1S/C22H26N6O2/c1-2-18-16-19(3-1)30-15-12-26(8-9-27-10-13-29-14-11-27)7-5-23-21-4-6-28-22(25-21)20(18)17-24-28/h1-4,6,12,15-17H,5,7-11,13-14H2,(H,23,25)/b15-12+
InChIKeyBNIVJTOABGYPDF-NTCAYCPXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1CN(CCN2CCOCC2)C=COc3cccc(c3)c4cnn5C=CC(=Nc45)N1
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)O/C=C/N(CCNc3ccn4c(c2cn4)n3)CCN5CCOCC5
CACTVS 3.385C1CN(CCN2CCOCC2)/C=C/Oc3cccc(c3)c4cnn5C=CC(=Nc45)N1
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)OC=CN(CCNc3ccn4c(c2cn4)n3)CCN5CCOCC5
FormulaC22 H26 N6 O2
Name10-(2-morpholin-4-ylethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
ChEMBL
DrugBank
ZINC
PDB chain6z57 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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PDB6z57 Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004078
Resolution1.5 Å
Binding residue
(original residue number in PDB)		I490 E492 A509 K511 F605 E606 F607 G609 L656 I686 D687
Binding residue
(residue number reindexed from 1)		I21 E23 A40 K42 F136 E137 F138 G140 L187 I217 D218
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
View graph for
Biological Process
External links
PDB RCSB:6z57, PDBe:6z57, PDBj:6z57
PDBsum6z57
PubMed
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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