Structure of PDB 6xpp Chain C Binding Site BS01

Receptor Information
>6xpp Chain C (length=425) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVVGTPKSAEQIQQEWDTNPRWKDVTRTYSAEDVVALQGSVVEEHTLARR
GAEVLWEQLHDLEWVNALGALTGNMAVQQVRAGLKAIYLSGWQVAGDANL
SGHTYPDQSLYPANSVPQVVRRINNALQRADQIAKIEGDTSVENWLAPIV
ADGEAGFGGALNVYELQKALIAAGVAGSHWEDQLASEKKCGHLGGKVLIP
TQQHIRTLTSARLAADVADVPTVVIARTDAEAATLITSDVDERDQPFITR
TREGFYRTKNGIEPCIARAKAYAPFADLIWMETGTPDLEAARQFSEAVKA
EYPDQMLAYNCSPSFNWKKHLDDATIAKFQKELAAMGFKFQFITLAGFHA
LNYSMFDLAYGYAQNQMSAYVELQEREFAAEERGYTATKHQREVGAGYFD
RIATTVDPNSSTTALTGSTEEGQFH
Ligand information
Ligand IDITN
InChIInChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
InChIKeyLVHBHZANLOWSRM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CC(=C)C(O)=O
OpenEye OEToolkits 2.0.5C=C(CC(=O)O)C(=O)O
FormulaC5 H6 O4
Name2-methylidenebutanedioic acid
ChEMBLCHEMBL359159
DrugBank
ZINCZINC000000895261
PDB chain6xpp Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xpp Itaconate is a covalent inhibitor of the Mycobacterium tuberculosis isocitrate lyase.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		W93 C191 H193 R228 S315 S317 T347
Binding residue
(residue number reindexed from 1)		W92 C190 H192 R227 S312 S314 T344
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) Y88 D107 D152 E154 H179 E181 C190 H192 R227 E282 Q305 S312 S314
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:6xpp, PDBe:6xpp, PDBj:6xpp
PDBsum6xpp
PubMed34046597
UniProtP9WKK7|ACEA_MYCTU Isocitrate lyase (Gene Name=icl)

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