Structure of PDB 6rkd Chain E Binding Site BS02

Receptor Information
>6rkd Chain E (length=271) Species: 322710 (Azotobacter vinelandii DJ) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSIKHVISPLARQTLQDRDLTRPVAGKRPIRLLPWLQVVKIGGRVMDRGA
DAILPLVEELRKLLPEHRLLILTGAGVRARHVFSVGLDLGLPVGSLAPLA
ASEAGQNGHILAAMLASEGVSYVEHPTVADQLAIHLSATRAVVGSAFPPY
HHHEFPGSRIPPHRADTGAFLLADAFGAAGLTIVENVDGIYTADPNGPDR
GQARFLPETSATDLAKSEGPLPVDRALLDVMATARHIERVQVVNGLVPGR
LTAALRGEHVGTLIRTGVRPA
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 chain6rkd Chain E Residue 302 [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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PDB6rkd Molybdate pumping into the molybdenum storage protein via an ATP-powered piercing mechanism.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		K45 G47 G48 R49 G79 A80 E190 N191 V192 Y196 A198 D199 P200 P225 L226 P227
Binding residue
(residue number reindexed from 1)		K40 G42 G43 R44 G74 A75 E185 N186 V187 Y191 A193 D194 P195 P220 L221 P222
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:6rkd, PDBe:6rkd, PDBj:6rkd
PDBsum6rkd
PubMed31811022
UniProtP84308|MOSA_AZOVD Molybdenum storage protein subunit alpha (Gene Name=mosA)

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