Structure of PDB 2bet Chain A Binding Site BS01

Receptor Information
>2bet 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 IDDEZ
InChIInChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1
InChIKeyZCZXOHUILRHRQJ-PWNYCUMCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H](CO[P](O)(O)=O)[C@@H](O)C(O)=O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(=O)O
CACTVS 3.341O[CH](CO[P](O)(O)=O)[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(=O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O
FormulaC4 H9 O8 P
Name4-PHOSPHO-D-ERYTHRONATE
ChEMBLCHEMBL1160945
DrugBankDB03108
ZINCZINC000003869897
PDB chain2bet 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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PDB2bet Competitive Inhibitors of Mycobacterium Tuberculosis Ribose-5-Phosphate Isomerase B Reveal New Information About the Reaction Mechanism
Resolution2.2 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 score3
Binding affinityMOAD: Ki=1.7mM
PDBbind-CN: -logKd/Ki=2.77,Ki=1.7mM
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:2bet, PDBe:2bet, PDBj:2bet
PDBsum2bet
PubMed15590681
UniProtP9WKD7|RPIB_MYCTU Ribose-5-phosphate isomerase B (Gene Name=rpiB)

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