Structure of PDB 3vx4 Chain A Binding Site BS01

Receptor Information
>3vx4 Chain A (length=239) Species: 210007 (Streptococcus mutans UA159) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFLDGDISFENLSYKYGFGRDTLSDINLSIKKGSKVSLVGASGSGKTTLA
KLIVNFYEPNKGIVRINGNDLKVIDKTALRRHISYLPQQAYVFSGSIMDN
LVLGAKEGTSQEDIIRACEIAEIRSDIEQMPQGYQTELSDGAGISGGQKQ
RIALARALLTQAPVLILDAATSSLDILTEKKIISNLLQMTEKTIIFVAHR
LSISQRTDEVIVMDQGKIVEQGTHKELLAKQGFYYNLFN
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3vx4 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vx4 Boundary of the Nucleotide-Binding Domain of Streptococcus ComA Based on Functional and Structural Analysis
Resolution2.69 Å
Binding residue
(original residue number in PDB)		Y537 T543 S563 G564 G566 K567 T568 T569 Q609 H720
Binding residue
(residue number reindexed from 1)		Y16 T22 S42 G43 G45 K46 T47 T48 Q88 H199
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3vx4, PDBe:3vx4, PDBj:3vx4
PDBsum3vx4
PubMed23534432
UniProtQ8DW05

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