Structure of PDB 6g38 Chain A Binding Site BS01

Receptor Information
>6g38 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 IDTBN
InChIInChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
InChIKeyHDZZVAMISRMYHH-KCGFPETGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CO)O)O
CACTVS 3.341Nc1ncnc2n(ccc12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
CACTVS 3.341Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
ACDLabs 10.04OCC3OC(n2ccc1c(ncnc12)N)C(O)C3O
FormulaC11 H14 N4 O4
Name'2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
7-DEAZAADENOSINE
ChEMBLCHEMBL267099
DrugBankDB03172
ZINCZINC000003832269
PDB chain6g38 Chain A Residue 800 [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]
PDB6g38 Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times.
Resolution1.47 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 score2
Binding affinityMOAD: Kd=239.2nM
PDBbind-CN: -logKd/Ki=6.62,Kd=239.2nM
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:6g38, PDBe:6g38, PDBj:6g38
PDBsum6g38
PubMed29601130
UniProtQ8TF76|HASP_HUMAN Serine/threonine-protein kinase haspin (Gene Name=HASPIN)

[Back to BioLiP]