Structure of PDB 6gu5 Chain B Binding Site BS01

Receptor Information
>6gu5 Chain B (length=268) Species: 322710 (Azotobacter vinelandii DJ) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSTAELEELLMQRSLTDPQLQAAAAAAADFRILPDATVIKIGGQSVIDRG
RAAVYPLVDEIVAARKNHKLLIGTGAGTRARHLYSIAAGLGLPAGVLAQL
GSSVADQNAAMLGQLLAKHGIPVVGGAGLSAVPLSLAEVNAVVFSGMPPY
KLWMRPAAEGVIPPYRTDAGCFLLAEQFGCKQMIFVKDEDGLYTANPKTS
KDATFIPRISVDEMKAKGLHDSILEFPVLDLLQSAQHVREVQVVNGLVPG
NLTRALAGEHVGTIITAS
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 chain6gu5 Chain B 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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PDB6gu5 The Molybdenum Storage Protein: A soluble ATP hydrolysis-dependent molybdate pump.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K42 G44 G45 Q46 S47 G79 K189 D190 Y195 A197 N198 P199 K200 S224 I225
Binding residue
(residue number reindexed from 1)		K40 G42 G43 Q44 S45 G77 K187 D188 Y193 A195 N196 P197 K198 S222 I223
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:6gu5, PDBe:6gu5, PDBj:6gu5
PDBsum6gu5
PubMed30367742
UniProtP84253|MOSB_AZOVD Molybdenum storage protein subunit beta (Gene Name=mosB)

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