Structure of PDB 1f57 Chain A Binding Site BS02

Receptor Information
>1f57 Chain A (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
LLLYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQA
SGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTI
MEHTVNN
Ligand information
Ligand IDDCY
InChIInChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1
InChIKeyXUJNEKJLAYXESH-UWTATZPHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CS)C(O)=O
ACDLabs 10.04O=C(O)C(N)CS
OpenEye OEToolkits 1.5.0C(C(C(=O)O)N)S
OpenEye OEToolkits 1.5.0C([C@H](C(=O)O)N)S
CACTVS 3.341N[C@H](CS)C(O)=O
FormulaC3 H7 N O2 S
NameD-CYSTEINE
ChEMBLCHEMBL171281
DrugBankDB03201
ZINCZINC000000895347
PDB chain1f57 Chain A Residue 308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1f57 Crystal structure of carboxypeptidase A complexed with D-cysteine at 1.75 A - inhibitor-induced conformational changes.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H69 R127 R145 H196 E270
Binding residue
(residue number reindexed from 1)		H69 R127 R145 H196 E270
Annotation score1
Binding affinityMOAD: Ki=2.3uM
PDBbind-CN: -logKd/Ki=5.64,Ki=2.3uM
BindingDB: Ki=2300nM
Enzymatic activity
Catalytic site (original residue number in PDB) H69 E72 R127 H196 E270
Catalytic site (residue number reindexed from 1) H69 E72 R127 H196 E270
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1f57, PDBe:1f57, PDBj:1f57
PDBsum1f57
PubMed10955996
UniProtP00730|CBPA1_BOVIN Carboxypeptidase A1 (Gene Name=CPA1)

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