Structure of PDB 7rb1 Chain A Binding Site BS01

Receptor Information
>7rb1 Chain A (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 ID48J
InChIInChI=1S/C2H4O4/c3-1(4)2(5)6/h1,3-4H,(H,5,6)
InChIKeyGOCCREQJUBABAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(O)O
OpenEye OEToolkits 2.0.7C(C(=O)O)(O)O
CACTVS 3.385OC(O)C(O)=O
FormulaC2 H4 O4
Namedihydroxyacetic acid;
glyoxylate hydrate
ChEMBL
DrugBank
ZINCZINC000006660936
PDB chain7rb1 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rb1 Mechanism-Based Inactivation of Mycobacterium tuberculosis Isocitrate Lyase 1 by (2 R ,3 S )-2-Hydroxy-3-(nitromethyl)succinic acid.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y89 S91 W93 D153 R228 T347
Binding residue
(residue number reindexed from 1)		Y89 S91 W93 D153 R228 T347
Annotation score1
Enzymatic activity
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:7rb1, PDBe:7rb1, PDBj:7rb1
PDBsum7rb1
PubMed34664502
UniProtP9WKK7|ACEA_MYCTU Isocitrate lyase (Gene Name=icl)

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