Structure of PDB 6rj4 Chain B Binding Site BS01

Receptor Information
>6rj4 Chain B (length=269) Species: 322710 (Azotobacter vinelandii DJ) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANSTAELEELLMQRSLTDPQLQAAAAAAADFRILPDATVIKIGGQSVIDR
GRAAVYPLVDEIVAARKNHKLLIGTGAGTRARHLYSIAAGLGLPAGVLAQ
LGSSVADQNAAMLGQLLAKHGIPVVGGAGLSAVPLSLAEVNAVVFSGMPP
YKLWMRPAAEGVIPPYRTDAGCFLLAEQFGCKQMIFVKDEDGLYTANPKT
SKDATFIPRISVDEMKAKGLHDSILEFPVLDLLQSAQHVREVQVVNGLVP
GNLTRALAGEHVGTIITAS
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6rj4 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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PDB6rj4 Molybdate pumping into the molybdenum storage protein via an ATP-powered piercing mechanism.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K42 G44 G45 Q46 S47 K189 L194 Y195 A197 N198 P199 K200 S224
Binding residue
(residue number reindexed from 1)		K41 G43 G44 Q45 S46 K188 L193 Y194 A196 N197 P198 K199 S223
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:6rj4, PDBe:6rj4, PDBj:6rj4
PDBsum6rj4
PubMed31811022
UniProtP84253|MOSB_AZOVD Molybdenum storage protein subunit beta (Gene Name=mosB)

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