Structure of PDB 6edw Chain D Binding Site BS01

Receptor Information
>6edw Chain D (length=741) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HTPFEQDFEKDVAATQRYFDSSRFAGIIRLYTARQVVEQRGTIPVDHIVA
REAAGAFYERLRELFAARKSITTFGPYSPGQAVSMKRMGIEAIYLGGWAT
SAKGSSTEDPGPDLASYPLSQVPDDAAVLVRALLTADRNQHYLRLQMSER
QRAATPAYDFRPFIIADADTGHGGDPHVRNLIRRFVEVGVPGYHIEDQRP
GTKKCGHQGGKVLVPSDEQIKRLNAARFQLDIMRVPGIIVARTDAEAANL
IDSRADERDQPFLLGATKLDVPSYKSCFLAMVRRFYELGVKELNGHLLYA
LGDSEYAAAGGWLERQGIFGLVSDAVNAWREDGQQSIDGIFDQVESRFVA
AWEDDAGLMTYGEAVADVLEFGQSEGEPIGMAPEEWRAFAARASLHAARA
KAKELGADPPWDCELAKTPEGYYQIRGGIPYAIAKSLAAAPFADILWMET
KTADLADARQFAEAIHAEFPDQMLAYNLSPSFNWDTTGMTDEEMRRFPEE
LGKMGFVFNFITYGGHQIDGVAAEEFATALRQDGMLALARLQRKMRLVES
PYRTPQTLVGGPRSDAALAASSGRTATTKAMGEVPRKLLEEWLAMWSGHY
QLKDKLRVQLRPQRAGSEVLELGIHGESDDKLANVIFQPIQDRRGRTILL
VRDQNTFGALRQKRLMTLIHLWLVHRFKAQAVHYVTPTDDNLYQTSKMKS
HGIFTEVNQEVGEIIVAEVNHPRIAELLTPDRVALRKLITK
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain6edw Chain D Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6edw Acetyl-CoA-mediated activation of Mycobacterium tuberculosis isocitrate lyase 2.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A450 A453 Q482
Binding residue
(residue number reindexed from 1)		A440 A443 Q472
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y104 D123 D177 D179 H204 E206 C215 H217 R252 E459 Q482 S489 S491
Catalytic site (residue number reindexed from 1) Y94 D113 D167 D169 H194 E196 C205 H207 R242 E449 Q472 S479 S481
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:0046872 metal ion binding
Biological Process
GO:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle
GO:0019752 carboxylic acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6edw, PDBe:6edw, PDBj:6edw
PDBsum6edw
PubMed31604954
UniProtQ8VJU4|ACEA2_MYCTO Isocitrate lyase 2 (Gene Name=icl2)

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