Structure of PDB 6rj4 Chain E Binding Site BS01

Receptor Information
>6rj4 Chain E (length=259) Species: 322710 (Azotobacter vinelandii DJ) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTLQDRDLTRPVAGKRPIRLLPWLQVVKIGGRVMDRGADAILPLVEELRK
LLPEHRLLILTGAGVRARHVFSVGLDLGLPVGSLAPLAASEAGQNGHILA
AMLASEGVSYVEHPTVADQLAIHLSATRAVVGSAFPPYHHHEFPGSRIPP
HRADTGAFLLADAFGAAGLTIVENVDGIYTADPNGPDRGQARFLPETSAT
DLAKSEGPLPVDRALLDVMATARHIERVQVVNGLVPGRLTAALRGEHVGT
LIRTGVRPA
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 chain6rj4 Chain E 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)		K45 G47 G48 R49 A80 E190 N191 Y196 D199 P200 N201 P225 L226 P227
Binding residue
(residue number reindexed from 1)		K28 G30 G31 R32 A63 E173 N174 Y179 D182 P183 N184 P208 L209 P210
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
UniProtP84308|MOSA_AZOVD Molybdenum storage protein subunit alpha (Gene Name=mosA)

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