Structure of PDB 5dql Chain B Binding Site BS01

Receptor Information
>5dql Chain B (length=427) Species: 652616 (Mycobacterium tuberculosis str. Erdman = ATCC 35801) [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 IDVGX
InChIInChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h5H,1-2H2,(H,7,8)
InChIKeyPUWWONYMIXRVQF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(CC(=O)C(O)=O)O
OpenEye OEToolkits 2.0.5C(CO)C(=O)C(=O)O
CACTVS 3.385OCCC(=O)C(O)=O
FormulaC4 H6 O4
Name4-hydroxy-2-oxobutanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5dql Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dql Mechanism-based inactivator of isocitrate lyases 1 and 2 from Mycobacterium tuberculosis.
Resolution1.782 Å
Binding residue
(original residue number in PDB)		W93 D108 C191 H193 S315 S317 T347 L348
Binding residue
(residue number reindexed from 1)		W93 D108 C191 H193 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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5dql, PDBe:5dql, PDBj:5dql
PDBsum5dql
PubMed28679637
UniProtP9WKK7|ACEA_MYCTU Isocitrate lyase (Gene Name=icl)

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