Structure of PDB 6ee1 Chain A Binding Site BS02

Receptor Information
>6ee1 Chain A (length=719) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPFEQDFEKDVAATQRYFDSSRFAGIIRLYTARQVVEQRGTIPVDHIVAR
EAAGAFYERLRELFAARKSITTFGPYSPGQAVSMKRMGIEAIYLGGWATS
AKGSSTEDPGPDLASYPLSQVPDDAAVLVRALLTADRNQHYLRLQMSERQ
RAATPAYDFRPFIIADADTGHGGDPHVRNLIRRFVEVGVPGYHIEDQRPG
TKKCGGKVLVPSDEQIKRLNAARFQLDIMRVPGIIVARTDAEAANLIDSR
ADERDQPFLLGATKLDVPSYKSCFLAMVRRFYELGVKELNGHLLYALGDS
EYAAAGGWLERQGIFGLVSDAVNAWREDGSIDGIFDQVESRFVAAWEDDA
GLMTYGEAVADVLEAPEEWRAFAARASLHAARAKAKELGDPPWDCELAKT
PEGYYQIRGGIPYAIAKSLAAAPFADILWMETKTADLADARQFAEAIHAE
FPDQMLAYNLSPSFNWDTTGMTDEEMRRFPEELGKMGFVFNFITYGGHQI
DGVAAEEFATALRQDGMLALARLQRKMRLVESPYRTPQTLVGGPRSDAAL
AASSGRTATVQTEVPRKLLEEWLAMWSGHYQLKLRVQLRPQRAGSEVLEL
GIHGESDKLANVIFQPIQDRRGRTILLVRDQNTFGAELRQKRLMTLIHLW
LVHRFKAQAVHYVTPTDDNLYQTSKMKSHGIFTEVNQEVGEIIVAEVNHP
RIAELLTPDRVALRKLITK
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 chain6ee1 Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ee1 Acetyl-CoA-mediated activation of Mycobacterium tuberculosis isocitrate lyase 2.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		A450 A453 Q482
Binding residue
(residue number reindexed from 1)		A422 A425 Q454
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y104 D123 D177 D179 H204 E206 C215 R252 E459 Q482 S489 S491
Catalytic site (residue number reindexed from 1) Y93 D112 D166 D168 H193 E195 C204 R238 E431 Q454 S461 S463
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:6ee1, PDBe:6ee1, PDBj:6ee1
PDBsum6ee1
PubMed31604954
UniProtQ8VJU4|ACEA2_MYCTO Isocitrate lyase 2 (Gene Name=icl2)

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