Structure of PDB 2jjg Chain A Binding Site BS02

Receptor Information
>2jjg Chain A (length=435) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTPDRVHEVLGRSMLVDGLDIVLDLTRSGGSYLVDAITGRRYLDMFTFVA
SSALGMNPPALVDDREFHAELMQAALNKPSNSDVYSVAMARFVETFARVL
GDPALPHLFFVEGGALAVENALKAAFDWKSRHNQAHGIDPALGTQVLHLR
GAFHGRSGYTLSLTNTKPTITARFPKFDWPRIDAPYMRPGLDEPAMAALE
AEALRQARAAFETRPHDIACFVAEPIQGEGGDRHFRPEFFAAMRELCDEF
DALLIFDEVQTGCGLTGTAWAYQQLDVAPDIVAFGKKTQVCGVMAGRRVD
EVADNVFAVPSRLNSTWGGNLTDMVRARRILEVIEAEGLFERAVQHGKYL
RARLDELAADFPAVVLDPRGRGLMCAFSLPTTADRDELIRQLWQRAVIVL
PAGADTVRFRPPLTVSTAEIDAAIAAVRSALPVVT
Ligand information
Ligand IDL18
InChIInChI=1S/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/t15-,16+,18-/m0/s1
InChIKeyUEEAJOUBQAEABH-JZXOWHBKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](C[CH](C)c1ccccc1)C[CH]2CCCCN2C
OpenEye OEToolkits 1.5.0C[C@H](C[C@@H]1CCCC[N@]1C)C[C@@H](C)c2ccccc2
OpenEye OEToolkits 1.5.0CC(CC1CCCCN1C)CC(C)c2ccccc2
CACTVS 3.341C[C@@H](C[C@@H](C)c1ccccc1)C[C@@H]2CCCCN2C
ACDLabs 10.04c1ccccc1C(C)CC(CC2N(C)CCCC2)C
FormulaC18 H29 N
Name(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine
ChEMBL
DrugBankDB08071
ZINCZINC000053683354
PDB chain2jjg Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jjg Mutational Analysis of Mycobacterium Tuberculosis Lysine Epsilon-Aminotransferase and Inhibitor Co-Crystal Structures, Reveals Distinct Binding Modes.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A129 F167 G169 R170 K181 I184
Binding residue
(residue number reindexed from 1)		A115 F153 G155 R156 K167 I170
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V20 F167 E238 D271 Q274 K300 T330 R422
Catalytic site (residue number reindexed from 1) V6 F153 E224 D257 Q260 K286 T316 R408
Enzyme Commision number 2.6.1.36: L-lysine 6-transaminase.
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0045484 L-lysine 6-transaminase activity
Biological Process
GO:0009450 gamma-aminobutyric acid catabolic process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2jjg, PDBe:2jjg, PDBj:2jjg
PDBsum2jjg
PubMed26003725
UniProtP9WQ77|LAT_MYCTU Probable L-lysine-epsilon aminotransferase (Gene Name=lat)

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