Structure of PDB 6z5b Chain A Binding Site BS01

Receptor Information
>6z5b Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGP
DLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGS
YPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTK
LSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYT
LNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQ
FDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMK
QIKRKIQEFHRTMLNFSSATDLLCQHSLFK
Ligand information
Ligand IDQ7Z
InChIInChI=1S/C23H30N6O4/c1-28-7-4-8-29(2)20(30)14-33-19-11-17(5-6-18(19)32-10-9-31-3)27-23-21-16(13-28)12-24-22(21)25-15-26-23/h5-6,11-12,15H,4,7-10,13-14H2,1-3H3,(H2,24,25,26,27)
InChIKeyHGGMHYCPDXPSRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCCN(C(=O)COc2cc(ccc2OCCOC)Nc3c4c(c[nH]c4ncn3)C1)C
CACTVS 3.385COCCOc1ccc2Nc3ncnc4[nH]cc(CN(C)CCCN(C)C(=O)COc1c2)c34
FormulaC23 H30 N6 O4
Name6-(2-methoxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
ChEMBLCHEMBL2407901
DrugBank
ZINCZINC000096273715
PDB chain6z5b Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6z5b Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003128
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I490 E492 A509 K511 E535 S539 F605 G608 G609 L656 I686 D687
Binding residue
(residue number reindexed from 1)		I22 E24 A41 K43 E67 S71 F137 G140 G141 L188 I218 D219
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:6z5b, PDBe:6z5b, PDBj:6z5b
PDBsum6z5b
PubMed
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

[Back to BioLiP]