Structure of PDB 6gwb Chain A Binding Site BS01

Receptor Information
>6gwb Chain A (length=245) Species: 322710 (Azotobacter vinelandii DJ) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRPIRLLPWLQVVKIGGRVMDRGADAILPLVEELRKLLPEHRLLILTGAG
VRARHVFSVGLDLGLPVGSLAPLAASEAGQNGHILAAMLASEGVSYVEHP
TVADQLAIHLSATRAVVGSAFPPYHHHEFPGSRIPPHRADTGAFLLADAF
GAAGLTIVENVDGIYTADPNGPDRGQARFLPETSATDLAKSEGPLPVDRA
LLDVMATARHIERVQVVNGLVPGRLTAALRGEHVGTLIRTGVRPA
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 chain6gwb Chain A Residue 301 [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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PDB6gwb The molybdenum storage protein - A bionanolab for creating experimentally alterable polyoxomolybdate clusters.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K45 G47 G48 R49 A80 E190 N191 V192 Y196 D199 P200 N201 P225 L226 P227
Binding residue
(residue number reindexed from 1)		K14 G16 G17 R18 A49 E159 N160 V161 Y165 D168 P169 N170 P194 L195 P196
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030151 molybdenum ion binding
GO:0045735 nutrient reservoir activity
GO:0046872 metal ion binding
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6gwb, PDBe:6gwb, PDBj:6gwb
PDBsum6gwb
PubMed30278367
UniProtP84308|MOSA_AZOVD Molybdenum storage protein subunit alpha (Gene Name=mosA)

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