Structure of PDB 2nsj Chain A Binding Site BS01

Receptor Information
>2nsj 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]
PARVAIVMGSKSDWATMQFAAEIFEILNVPHHVEVVSAQRTPDKLFSFAE
SAEENGYQVIIAGAGGAAHLPGMIAAKTLVPVLGVPVQSAALSGVDSLYS
IVQMPRGIPVGTLAIGKAGAANAALLAAQILATHDKELHQRLNDWRKAQT
DEVLENPDPRGA
Ligand information
Ligand IDC2R
InChIInChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1
InChIKeyXFVULMDJZXYMSG-ZIYNGMLESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O
CACTVS 3.341Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
CACTVS 3.341Nc1n(cnc1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)O
ACDLabs 10.04O=C(O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O
FormulaC9 H14 N3 O9 P
Name5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID;
CAIR;
4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE
ChEMBL
DrugBank
ZINC
PDB chain2nsj Chain A Residue 242 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nsj N(5)-CAIR Mutase: Role of a CO(2) Binding Site and Substrate Movement in Catalysis.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		G15 S16 S18 D19 S43 A44 Q45 R46 A70 G71 A74 H75 L76
Binding residue
(residue number reindexed from 1)		G9 S10 S12 D13 S37 A38 Q39 R40 A64 G65 A68 H69 L70
Annotation score5
Binding affinityMOAD: Kd=16.3uM
PDBbind-CN: -logKd/Ki=4.79,Kd=16.3uM
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:2nsj, PDBe:2nsj, PDBj:2nsj
PDBsum2nsj
PubMed17298082
UniProtP0AG18|PURE_ECOLI N5-carboxyaminoimidazole ribonucleotide mutase (Gene Name=purE)

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