Structure of PDB 6g35 Chain A Binding Site BS01

Receptor Information
>6g35 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 IDEKK
InChIInChI=1S/C11H13BrN4O4/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
InChIKeyZWTPRQXZXQEKFT-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)Br
CACTVS 3.385Nc1ncnc2n(cc(Br)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.385Nc1ncnc2n(cc(Br)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)Br
FormulaC11 H13 Br N4 O4
Name5-bromotubercidin
ChEMBLCHEMBL62099
DrugBank
ZINCZINC000005161614
PDB chain6g35 Chain A Residue 802 [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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PDB6g35 Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		I490 A509 F605 F607 G608 D611 G653 L656 I686
Binding residue
(residue number reindexed from 1)		I30 A49 F145 F147 G148 D151 G193 L196 I226
Annotation score1
Binding affinityMOAD: Kd=17.5nM
PDBbind-CN: -logKd/Ki=7.76,Kd=17.5nM
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:6g35, PDBe:6g35, PDBj:6g35
PDBsum6g35
PubMed29601130
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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