Structure of PDB 6z5a Chain A Binding Site BS02

Receptor Information
>6z5a Chain A (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQSMGECSQKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTP
VAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFI
GLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEF
GGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLL
KKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMD
EDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMT
FKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDLLCQHSLFK
Ligand information
Ligand IDQ8B
InChIInChI=1S/C27H35N7O4/c1-33-10-5-11-34(2)24(36)16-38-22-12-20(32-27-25-18(14-33)13-28-26(25)29-17-30-27)8-9-21(22)37-15-23(35)31-19-6-3-4-7-19/h8-9,12-13,17,19H,3-7,10-11,14-16H2,1-2H3,(H,31,35)(H2,28,29,30,32)
InChIKeyMUBFRUUNEUDLMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2OCC(=O)NC5CCCC5
OpenEye OEToolkits 2.0.7CN1CCCN(C(=O)COc2cc(ccc2OCC(=O)NC3CCCC3)Nc4c5c(c[nH]c5ncn4)C1)C
FormulaC27 H35 N7 O4
NameN-cyclopentyl-2-[(11,15-dimethyl-10-oxo-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-6-yl)oxy]acetamide
ChEMBL
DrugBank
ZINC
PDB chain6z5a Chain A Residue 807 [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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PDB6z5a Crystal structure of haspin (GSG2) in complex with macrocycle ODS2002941
Resolution1.55 Å
Binding residue
(original residue number in PDB)		I490 F495 V498 A509 K511 I532 I536 S539 F605 G608 G609 L656 I686 D687
Binding residue
(residue number reindexed from 1)		I33 F38 V41 A52 K54 I75 I79 S82 F148 G151 G152 L199 I229 D230
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:6z5a, PDBe:6z5a, PDBj:6z5a
PDBsum6z5a
PubMed
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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