Structure of PDB 2nsl Chain A Binding Site BS01

Receptor Information
>2nsl 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]
PARVAIVMGSKSDWATMQFAAEIFEILNVPHHVEVVSANRTPDKLFSFAE
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 chain2nsl 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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PDB2nsl N(5)-CAIR Mutase: Role of a CO(2) Binding Site and Substrate Movement in Catalysis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S16 S18 D19 S43 A44 N45 R46 A70 G71 H75
Binding residue
(residue number reindexed from 1)		S10 S12 D13 S37 A38 N39 R40 A64 G65 H69
Annotation score5
Binding affinityMOAD: Kd=20.9uM
PDBbind-CN: -logKd/Ki=4.68,Kd=20.9uM
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2nsl, PDBe:2nsl, PDBj:2nsl
PDBsum2nsl
PubMed17298082
UniProtP0AG18|PURE_ECOLI N5-carboxyaminoimidazole ribonucleotide mutase (Gene Name=purE)

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