Structure of PDB 6g37 Chain A Binding Site BS01

Receptor Information
>6g37 Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLV
NGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPP
LLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSS
LATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNG
KSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDI
YRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIK
RKIQEFHRTMLNFSSATDLLCQHSLFK
Ligand information
Ligand IDFTU
InChIInChI=1S/C11H13FN4O4/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
InChIKeyKRRZKBNCONNKPI-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)F
OpenEye OEToolkits 2.0.6c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)F
CACTVS 3.385Nc1ncnc2n(cc(F)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.385Nc1ncnc2n(cc(F)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
FormulaC11 H13 F N4 O4
Name5-fluorotubercidin
ChEMBLCHEMBL4587788
DrugBank
ZINCZINC000034441457
PDB chain6g37 Chain A Residue 801 [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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PDB6g37 Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		A509 F607 G608 D611 G653 L656 I686
Binding residue
(residue number reindexed from 1)		A38 F136 G137 D140 G182 L185 I215
Annotation score1
Binding affinityMOAD: Kd=42.7nM
PDBbind-CN: -logKd/Ki=7.37,Kd=42.7nM
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6g37, PDBe:6g37, PDBj:6g37
PDBsum6g37
PubMed29601130
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

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