Structure of PDB 2cin Chain A Binding Site BS01

Receptor Information
>2cin Chain A (length=435) Species: 83332 (Mycobacterium tuberculosis H37Rv) [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 IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain2cin Chain A Residue 1450 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cin Direct Evidence for a Glutamate Switch Necessary for Substrate Recognition: Crystal Structures of Lysine Epsilon-Aminotransferase (Rv3290C) from Mycobacterium Tuberculosis H37Rv.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		G128 A129 F167 H168 E238 D271 V273 Q274 K300
Binding residue
(residue number reindexed from 1)		G114 A115 F153 H154 E224 D257 V259 Q260 K286
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2cin, PDBe:2cin, PDBj:2cin
PDBsum2cin
PubMed16950391
UniProtP9WQ77|LAT_MYCTU Probable L-lysine-epsilon aminotransferase (Gene Name=lat)

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