Structure of PDB 6wsi Chain B Binding Site BS02

Receptor Information
>6wsi Chain B (length=427) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSVVGTPKSAEQIQQEWDTNPRWKDVTRTYSAEDVVALQGSVVEEHTLAR
RGAEVLWEQLHDLEWVNALGALTGNMAVQQVRAGLKAIYLSGWQVAGDAN
LSGHTYPDQSLYPANSVPQVVRRINNALQRADQIAKIEGDTSVENWLAPI
VADGEAGFGGALNVYELQKALIAAGVAGSHWEDQLASEKKCGHLGGKVLI
PTQQHIRTLTSARLAADVADVPTVVIARTDAEAATLITSDVDERDQPFIT
GERTREGFYRTKNGIEPCIARAKAYAPFADLIWMETGTPDLEAARQFSEA
VKAEYPDQMLAYNCSPSFNWKKHLDDATIAKFQKELAAMGFKFQFITLAG
FHALNYSMFDLAYGYAQNQMSAYVELQEREFAAEERGYTATKHQREVGAG
YFDRIATTVDPNSSTTALTGSTEEGQF
Ligand information
Ligand IDU9S
InChIInChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2+
InChIKeyDCEMCPAKSGRHCN-XIXRPRMCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1O[CH]1C(O)=O
OpenEye OEToolkits 2.0.7[C@@H]1([C@H](O1)C(=O)O)C(=O)O
CACTVS 3.385OC(=O)[C@H]1O[C@H]1C(O)=O
ACDLabs 12.01C(C1C(O1)C(O)=O)(=O)O
OpenEye OEToolkits 2.0.7C1(C(O1)C(=O)O)C(=O)O
FormulaC4 H4 O5
Name(2R,3S)-oxirane-2,3-dicarboxylic acid;
cis-2,3-epoxysuccinic acid
ChEMBLCHEMBL1741775
DrugBank
ZINCZINC000001675960
PDB chain6wsi Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6wsi Covalent Inactivation of Mycobacterium tuberculosis Isocitrate Lyase by cis -2,3-Epoxy-Succinic Acid.
Resolution1.749 Å
Binding residue
(original residue number in PDB)		C191 G192 H193 R228 E285 N313 S315 S317 T347 L348
Binding residue
(residue number reindexed from 1)		C191 G192 H193 R228 E285 N313 S315 S317 T347 L348
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y89 D108 D153 E155 H180 E182 C191 H193 R228 E285 Q308 S315 S317
Catalytic site (residue number reindexed from 1) Y89 D108 D153 E155 H180 E182 C191 H193 R228 E285 Q308 S315 S317
Enzyme Commision number 4.1.3.1: isocitrate lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004451 isocitrate lyase activity
GO:0016829 lyase activity
GO:0035375 zymogen binding
GO:0046421 methylisocitrate lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle
GO:0006102 isocitrate metabolic process
GO:0019752 carboxylic acid metabolic process
GO:0052572 response to host immune response
GO:0071456 cellular response to hypoxia
Cellular Component
GO:0005576 extracellular region
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6wsi, PDBe:6wsi, PDBj:6wsi
PDBsum6wsi
PubMed33688722
UniProtP9WKK7|ACEA_MYCTU Isocitrate lyase (Gene Name=icl)

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