Structure of PDB 2nsh Chain A Binding Site BS01

Receptor Information
>2nsh Chain A (length=163) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PARVAIVMGSKSDWATMQFAAEIFEILNVPHHVEVVSAQRTPDKLFSFAE
SAEENGYQVIIAGAGGAAHLPGMIAAKTLVPVLGVPVQSAALSGVDSLYS
IVQMPRGIPVGTLAIGKAGAANAALLAAQILATHDKELHQRLNDWRKAQT
DEVLENPDPRGAA
Ligand information
Ligand IDNIA
InChIInChI=1S/C8H13N4O9P/c9-6-7(12(15)16)10-2-11(6)8-5(14)4(13)3(21-8)1-20-22(17,18)19/h2-5,8,13-14H,1,9H2,(H2,17,18,19)/t3-,4-,5-,8-/m1/s1
InChIKeyYVRCVGZPIYHJLU-AFCXAGJDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1n(cnc1[N+]([O-])=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)[N+](=O)[O-]
CACTVS 3.341Nc1n(cnc1[N+]([O-])=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
ACDLabs 10.04[O-][N+](=O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O
FormulaC8 H13 N4 O9 P
Name((2R,3S,4R,5R)-5-(5-AMINO-4-NITRO-1H-IMIDAZOL-1-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE;
4-NITRO-5-AMINOIMIDAZOLE RIBONUCLEOTIDE;
NITRO AIR
ChEMBLCHEMBL538118
DrugBank
ZINCZINC000013514749
PDB chain2nsh Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nsh N(5)-CAIR Mutase: Role of a CO(2) Binding Site and Substrate Movement in Catalysis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G15 S16 D19 S43 A44 Q45 R46 A70 G71 H75
Binding residue
(residue number reindexed from 1)		G9 S10 D13 S37 A38 Q39 R40 A64 G65 H69
Annotation score3
Enzymatic activity
Enzyme Commision number 5.4.99.18: 5-(carboxyamino)imidazole ribonucleotide mutase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016853 isomerase activity
GO:0034023 5-(carboxyamino)imidazole ribonucleotide mutase activity
GO:0042802 identical protein binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2nsh, PDBe:2nsh, PDBj:2nsh
PDBsum2nsh
PubMed17298082
UniProtP0AG18|PURE_ECOLI N5-carboxyaminoimidazole ribonucleotide mutase (Gene Name=purE)

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