Structure of PDB 1d7a Chain C Binding Site BS01

Receptor Information
>1d7a Chain C (length=161) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GARVAIVMGSKSDWATMQFAAEIFEILNVPHHVEVVSAHRTPDKLFSFAE
SAEENGYQVIIAGAGGAAHLPGMIAAKTLVPVLGVPVQSAALSGVDSLYS
IVQMPRGIPVGTLAIGKAGAANAALLAAQILATHDKELHQRLNDWRKAQT
DEVLENPDPRG
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 chain1d7a Chain C Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1d7a Crystal structure of Escherichia coli PurE, an unusual mutase in the purine biosynthetic pathway.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G15 S16 D19 S43 H45 R46 A70 G71
Binding residue
(residue number reindexed from 1)		G9 S10 D13 S37 H39 R40 A64 G65
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:1d7a, PDBe:1d7a, PDBj:1d7a
PDBsum1d7a
PubMed10574791
UniProtP0AG18|PURE_ECOLI N5-carboxyaminoimidazole ribonucleotide mutase (Gene Name=purE)

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