Structure of PDB 3fx6 Chain E Binding Site BS02

Receptor Information
>3fx6 Chain E (length=307) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARSTNTFNYATYHTLDEIYDFMDLLVAEHPQLVSKLQIGRSYEGRPIYVL
KFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTEDYGQDPSFTAIL
DSMDIFLEIVTNPDGFAFTHSQNRLWRKTRSVTSSSLCVGVDANRNWDAG
FGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKDHGNFKAFLSIHSYSQ
LLLYPYGYTTQSIPDKTELNQVAKSAVEALKSLYGTSYKYGSIITTIYQA
SGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTI
MEHTVNN
Ligand information
Ligand IDBPX
InChIInChI=1S/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/t10-/m1/s1
InChIKeyCGGNZMVODZPHHK-SNVBAGLBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)[CH](Cc1ccccc1)CC(O)(O)C[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)CC(O)(O)CC(C(=O)O)Cc1ccccc1
CACTVS 3.341OC(=O)[C@H](Cc1ccccc1)CC(O)(O)C[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CC(C[N+](=O)[O-])(O)O)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CC(C[N+](=O)[O-])(O)O)C(=O)O
FormulaC12 H15 N O6
Name(2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid
ChEMBL
DrugBankDB07484
ZINCZINC000039258292
PDB chain3fx6 Chain E Residue 311 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3fx6 Characterization of alpha-nitromethyl ketone as a new zinc-binding group based on structural analysis of its complex with carboxypeptidase A
Resolution1.851 Å
Binding residue
(original residue number in PDB)		H69 R71 E72 R127 N144 R145 I243 Y248 E270 F279
Binding residue
(residue number reindexed from 1)		H69 R71 E72 R127 N144 R145 I243 Y248 E270 F279
Annotation score1
Binding affinityMOAD: Ki=0.16uM
Enzymatic activity
Enzyme Commision number 3.4.17.1: carboxypeptidase A.
Gene Ontology
Molecular Function
GO:0004181 metallocarboxypeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3fx6, PDBe:3fx6, PDBj:3fx6
PDBsum3fx6
PubMed19646864
UniProtP00730|CBPA1_BOVIN Carboxypeptidase A1 (Gene Name=CPA1)

[Back to BioLiP]