Structure of PDB 1uf5 Chain A Binding Site BS01

Receptor Information
>1uf5 Chain A (length=303) Species: 361 (Agrobacterium sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRQMILAVGQQGPIARAETREQVVVRLLDMLTKAASRGANFIVFPELALT
TFFPRWHFTDEAELDSFYETEMPGPVVRPLFEKAAELGIGFNLGYAELVV
EGGVKRRFNTSILVDKSGKIVGKYRKIHLPGHKEYEAYRPFQHLEKRYFE
PGDLGFPVYDVDAAKMGMFIANDRRWPEAWRVMGLRGAEIICGGYNTPTH
NPPVPQHDHLTSFHHLLSMQAGSYQNGAWSAAAGKAGMEENCMLLGHSCI
VAPTGEIVALTTTLEDEVITAAVDLDRCRELREHIFNFKQHRQPQHYGLI
AEL
Ligand information
Ligand IDCDT
InChIInChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1
InChIKeyDEWDMTSMCKXBNP-SCSAIBSYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)O)CCSC)N
OpenEye OEToolkits 1.5.0CSCCC(C(=O)O)NC(=O)N
OpenEye OEToolkits 1.5.0CSCC[C@H](C(=O)O)NC(=O)N
CACTVS 3.341CSCC[C@@H](NC(N)=O)C(O)=O
CACTVS 3.341CSCC[CH](NC(N)=O)C(O)=O
FormulaC6 H12 N2 O3 S
Name4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID;
N-CARBAMYL-D-METHIONINE
ChEMBL
DrugBankDB03364
ZINCZINC000002087309
PDB chain1uf5 Chain A Residue 998 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1uf5 Crystal structure of C171A/V236A mutant of N-carbamyl-D-amino acid amidohydrolase
Resolution1.6 Å
Binding residue
(original residue number in PDB)		E46 K126 P130 E145 A171 N172 R175 N196 T197
Binding residue
(residue number reindexed from 1)		E46 K126 P130 E145 A171 N172 R175 N196 T197
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E46 N109 K126 E145 A171 N196
Catalytic site (residue number reindexed from 1) E46 N109 K126 E145 A171 N196
Enzyme Commision number 3.5.1.77: N-carbamoyl-D-amino-acid hydrolase.
Gene Ontology
Molecular Function
GO:0003837 beta-ureidopropionase activity
GO:0016787 hydrolase activity
GO:0047417 N-carbamoyl-D-amino acid hydrolase activity
Biological Process
GO:0033396 beta-alanine biosynthetic process via 3-ureidopropionate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1uf5, PDBe:1uf5, PDBj:1uf5
PDBsum1uf5
PubMed
UniProtP60327|DCAS_AGRSK N-carbamoyl-D-amino acid hydrolase

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