Structure of PDB 2bes Chain A Binding Site BS01

Receptor Information
>2bes Chain A (length=157) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIA
AATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREH
NNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTH
EAPPVPG
Ligand information
Ligand IDRES
InChIInChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1
InChIKeyJJQQOJRGUHNREK-PWNYCUMCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341ONC(=O)[CH](O)[CH](O)CO[P](O)(O)=O
CACTVS 3.341ONC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(=O)NO)O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(=O)NO
OpenEye OEToolkits 1.5.0C([C@H]([C@H](C(=O)NO)O)O)OP(=O)(O)O
FormulaC4 H10 N O8 P
Name4-PHOSPHO-D-ERYTHRONOHYDROXAMIC ACID
ChEMBLCHEMBL116018
DrugBankDB04496
ZINC
PDB chain2bes Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bes Competitive Inhibitors of Mycobacterium Tuberculosis Ribose-5-Phosphate Isomerase B Reveal New Information About the Reaction Mechanism.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D11 H12 G70 S71 G74 E75
Binding residue
(residue number reindexed from 1)		D9 H10 G68 S69 G72 E73
Annotation score2
Binding affinityMOAD: Ki=0.057mM
PDBbind-CN: -logKd/Ki=4.24,Ki=57uM
BindingDB: Ki=57000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D11 G69 S71 H102 H138
Catalytic site (residue number reindexed from 1) D9 G67 S69 H100 H136
Enzyme Commision number 5.3.1.6: ribose-5-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004751 ribose-5-phosphate isomerase activity
GO:0005515 protein binding
GO:0016853 isomerase activity
GO:0016861 intramolecular oxidoreductase activity, interconverting aldoses and ketoses
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006098 pentose-phosphate shunt
GO:0009052 pentose-phosphate shunt, non-oxidative branch
GO:0019316 D-allose catabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2bes, PDBe:2bes, PDBj:2bes
PDBsum2bes
PubMed15590681
UniProtP9WKD7|RPIB_MYCTU Ribose-5-phosphate isomerase B (Gene Name=rpiB)

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