Structure of PDB 7rb1 Chain D Binding Site BS03

Receptor Information
>7rb1 Chain D (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 ID54I
InChIInChI=1S/C3H5NO3/c5-3(6)1-2-4-7/h2,7H,1H2,(H,5,6)/b4-2+
InChIKeyXTKKYEXSKPSWOJ-DUXPYHPUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O\N=C\CC(O)=O
OpenEye OEToolkits 2.0.7C(/C=N/O)C(=O)O
ACDLabs 12.01O=C(O)C\C=N\O
CACTVS 3.385ON=CCC(O)=O
OpenEye OEToolkits 2.0.7C(C=NO)C(=O)O
FormulaC3 H5 N O3
Name(3E)-3-(hydroxyimino)propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7rb1 Chain D Residue 504 [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)		W93 C191 G192 H193 R228 S315 S317 T347
Binding residue
(residue number reindexed from 1)		W93 C191 G192 H193 R228 S315 S317 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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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