Structure of PDB 6g36 Chain A Binding Site BS01

Receptor Information
>6g36 Chain A (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQSMGECSQKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAI
KIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLN
SVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGI
DLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKT
SLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDL
FTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKT
KCNTPAMKQIKRKIQEFHRTMLNFSSATDLLCQHSLFK
Ligand information
Ligand IDEKH
InChIInChI=1S/C11H13ClN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKeyWUHZZVWKGCJQHU-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cc(Cl)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)Cl
OpenEye OEToolkits 2.0.6c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)Cl
CACTVS 3.385Nc1ncnc2n(cc(Cl)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
FormulaC11 H13 Cl N4 O4
Name 5-chlorotubercidin
ChEMBLCHEMBL98933
DrugBank
ZINC
PDB chain6g36 Chain A Residue 401 [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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PDB6g36 Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		I49 A68 F164 F166 G167 D170 G212 L215 I245
Binding residue
(residue number reindexed from 1)		I30 A49 F145 F147 G148 D151 G193 L196 I226
Annotation score2
Binding affinityMOAD: Kd=16.3nM
PDBbind-CN: -logKd/Ki=7.79,Kd=16.3nM
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:6g36, PDBe:6g36, PDBj:6g36
PDBsum6g36
PubMed29601130
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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