Structure of PDB 2efx Chain A Binding Site BS01

Receptor Information
>2efx Chain A (length=362) Species: 529 (Brucella anthropi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDLNNAIQGILDDHVARGVVGVSLALCLPGEETSLYQSGYADKFNKMPMT
GDHLFRIASCTKSFIATGLHLLVQDGTVDLDEPITRWFPDLPKAAQMPVR
ILLNHRSGLPDFETSMPMISDKSWTAQEIVDFSFRHGVQKEPWHGMEYSN
TGYVLAGMIIAHETGKPYSDHLRSRIFAPLGMKDTWVGTHETFPIEREAR
GYMHAAADDENPQWDVSGAGDPVDGVWDSTEWFPLSGANAAGDMVSTPRD
IVKFLNALFDGRILDQKRLWEMKDNIKPAFFPGSNTVANGHGLLLMRYGS
SELKGHLGQIPGHTSIMGRDEETGAALMLIQNSGAGDFESFYLKGVNEPV
DRVLEAIKNSRS
Ligand information
Ligand IDNFA
InChIInChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1
InChIKeyOBSIQMZKFXFYLV-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](Cc1ccccc1)C(N)=O
CACTVS 3.341N[C@@H](Cc1ccccc1)C(N)=O
ACDLabs 10.04O=C(N)C(N)Cc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)N)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)N)N
FormulaC9 H12 N2 O
NamePHENYLALANINE AMIDE
ChEMBLCHEMBL350320
DrugBankDB04029
ZINCZINC000016051972
PDB chain2efx Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2efx Structures of D-amino-acid amidase complexed with L-phenylalanine and with L-phenylalanine amide: insight into the D-stereospecificity of D-amino-acid amidase from Ochrobactrum anthropi SV3.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S60 E114 F234 A239 G309 Q310
Binding residue
(residue number reindexed from 1)		S59 E113 F233 A238 G308 Q309
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S60 K63 D112 E114 I120 Y149 S150 V155 S218 G313
Catalytic site (residue number reindexed from 1) S59 K62 D111 E113 I119 Y148 S149 V154 S217 G312
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:2efx, PDBe:2efx, PDBj:2efx
PDBsum2efx
PubMed18323628
UniProtQ9LCC8

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