Structure of PDB 6z5e Chain A Binding Site BS01

Receptor Information
>6z5e 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 IDQ8K
InChIInChI=1S/C22H24N6O2/c29-13-12-27-11-10-26(18-4-5-18)9-7-23-22(30)17-3-1-2-16(14-17)19-15-24-28-8-6-20(27)25-21(19)28/h1-3,6,8,10-11,14-15,18,29H,4-5,7,9,12-13H2,(H,23,30)/b11-10+
InChIKeyKDPZCAWIEDVXCS-ZHACJKMWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCN1/C=C/N(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)C(=O)NCCN(C=CN(c3ccn4c(c2cn4)n3)CCO)C5CC5
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)C(=O)NCCN(/C=C/N(c3ccn4c(c2cn4)n3)CCO)C5CC5
CACTVS 3.385OCCN1C=CN(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5
FormulaC22 H24 N6 O2
Name11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one
ChEMBL
DrugBank
ZINC
PDB chain6z5e Chain A Residue 806 [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]
PDB6z5e Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004093
Resolution1.5 Å
Binding residue
(original residue number in PDB)		I490 E492 F495 A509 K511 I557 F605 E606 F607 G608 G609 D611 L656 I686 D687
Binding residue
(residue number reindexed from 1)		I20 E22 F25 A39 K41 I87 F135 E136 F137 G138 G139 D141 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
View graph for
Biological Process
External links
PDB RCSB:6z5e, PDBe:6z5e, PDBj:6z5e
PDBsum6z5e
PubMed
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

[Back to BioLiP]