Structure of PDB 3lqs Chain B Binding Site BS01

Receptor Information
>3lqs Chain B (length=280) Species: 72579 (Bacillus sp. YM-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYTLWNDQIVKDEEVKIDKEDRGYQFGDGVYEVVKVYNGEMFTVNEHIDR
LYASAEKIRITIPYTKDKFHQLLHELVEKNELNTGHIYFQVTRGTSPRAH
QFPENTVKPVIIGYTKENPRPLENLEKGVKATFVEDIRWLRCDIKSLNLL
GAVLAKQEAHEKGCYEAILHRNNTVTEGSSSNVFGIKDGILYTHPANNMI
LKGITRDVVIACANEINMPVKEIPFTTHEALKMDELFVTSTTSEITPVIE
IDGKLIRDGKVGEWTRKLQKQFETKIPKPL
Ligand information
Ligand IDPSZ
InChIInChI=1S/C13H15N2O7PS/c1-7-12(16)10(8(3-14-7)5-22-23(19,20)21)4-15-9-2-11(13(17)18)24-6-9/h2-3,6,15-16H,4-5H2,1H3,(H,17,18)(H2,19,20,21)
InChIKeySUKBSASAEROGCJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(sc2)C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNc2csc(c2)C(O)=O)c1O
ACDLabs 10.04O=P(O)(O)OCc1c(c(O)c(nc1)C)CNc2cc(sc2)C(=O)O
FormulaC13 H15 N2 O7 P S
Name4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000034553600
PDB chain3lqs Chain B Residue 585 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lqs Chiral discrimination among aminotransferases: inactivation by 4-amino-4,5-dihydrothiophenecarboxylic acid.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V33 R50 E177 S180 S181 N182 L201 G203 I204 T205 S240 T241 T242
Binding residue
(residue number reindexed from 1)		V33 R50 E177 S180 S181 N182 L201 G203 I204 T205 S240 T241 T242
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y31 V33 K145 E177 L201
Catalytic site (residue number reindexed from 1) Y31 V33 K145 E177 L201
Enzyme Commision number 2.6.1.21: D-amino-acid transaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0047810 D-alanine-2-oxoglutarate aminotransferase activity
Biological Process
GO:0019478 D-amino acid catabolic process
GO:0019752 carboxylic acid metabolic process
GO:0046394 carboxylic acid biosynthetic process
GO:0046416 D-amino acid metabolic process
GO:0046437 D-amino acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3lqs, PDBe:3lqs, PDBj:3lqs
PDBsum3lqs
PubMed20192272
UniProtP19938|DAAA_BACYM D-alanine aminotransferase (Gene Name=dat)

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