Structure of PDB 3rgg Chain A Binding Site BS01

Receptor Information
>3rgg Chain A (length=156) Species: 158 (Treponema denticola) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPLVIILMGSSSDMGHAEKIASELKTFGIEYAIRIGSAHKTAEHVVSMLK
EYEALDRPKLYITIAGRSNALSGFVDGFVKGATIACPPPSDSFAGADIYS
SLRMPSGISPALVLEPKNAALLAARIFSLYDKEIADSVKSYMESNAQKII
EDDSKL
Ligand information
Ligand IDAIR
InChIInChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1
InChIKeyPDACUKOKVHBVHJ-XVFCMESISA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1cncn1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1c(n(cn1)C2C(C(C(O2)COP(=O)(O)O)O)O)N
OpenEye OEToolkits 1.5.0c1c(n(cn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OCC2OC(n1cncc1N)C(O)C2O
CACTVS 3.341Nc1cncn1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
FormulaC8 H14 N3 O7 P
Name5-AMINOIMIDAZOLE RIBONUCLEOTIDE
ChEMBLCHEMBL1230914
DrugBank
ZINC
PDB chain3rgg Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rgg Treponema denticola PurE Is a Bacterial AIR Carboxylase.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		S11 D14 S38 H40 K41 A66 G67 R68 S69
Binding residue
(residue number reindexed from 1)		S10 D13 S37 H39 K40 A65 G66 R67 S68
Annotation score5
Enzymatic activity
Enzyme Commision number 4.1.1.21: phosphoribosylaminoimidazole carboxylase.
Gene Ontology
Molecular Function
GO:0004638 phosphoribosylaminoimidazole carboxylase activity
GO:0016829 lyase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3rgg, PDBe:3rgg, PDBj:3rgg
PDBsum3rgg
PubMed21548610
UniProtQ73PV9|PURE_TREDE Phosphoribosylaminoimidazole carboxylase (Gene Name=purE)

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