Structure of PDB 2ate Chain A Binding Site BS01

Receptor Information
>2ate Chain A (length=162) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARVAIVMGSKSDWATMQFAAEIFEILNVPHHVEVVSAHRTPDKLFSFAES
AEENGYQVIIAGAGGAAHLPGMIAAKTLVPVLGVPVQSAALSGVDSLYSI
VQMPRGIPVGTLAIGKAGAANAALLAAQILATHDKELHQRLNDWRKAQTD
EVLENPDPRGAA
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 chain2ate Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ate N5-CAIR mutase: role of a CO2 binding site and substrate movement in catalysis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G15 S16 D19 S43 A44 H45 R46 A70 G71
Binding residue
(residue number reindexed from 1)		G8 S9 D12 S36 A37 H38 R39 A63 G64
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=7.07,Kd=86nM
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:2ate, PDBe:2ate, PDBj:2ate
PDBsum2ate
PubMed17298082
UniProtP0AG18|PURE_ECOLI N5-carboxyaminoimidazole ribonucleotide mutase (Gene Name=purE)

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