Structure of PDB 1yni Chain D Binding Site BS01

Receptor Information
>1yni Chain D (length=440) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAWEVNFDGLVGLTHHYAGLSFGNEASTRHRFQVSNPRLAAKQGLLKMKA
LADAGFPQAVIPPHERPFIPVLRQLGFSGSDEQVLEKVARQAPHWLSSVS
SASPMWVANAATIAPSADTLDGKVHLTVANLNNKFHRSLEAPVTESLLKA
IFNDEEKFSVHSALPQVALLGDEGAANHNRLGGHYGEPGMQLFVYGREEG
NDTRPSRYPARQTREASEAVARLNQVNPQQVIFAQQNPDVIDQGVFHNDV
IAVSNRQVLFCHQQAFARQSQLLANLRARVNGFMAIEVPATQVSVSDTVS
TYLFNSQLLSRDDGSMMLVLPQECREHAGVWGYLNELLAADNPISELKVF
DLRESMANGGGPASLRLRVVLTEEERRAVNPAVMMNDTLFNALNDWVDRY
YRDRLTAADLADPQLLREGREALDVLSQLLNLGSVYPFQR
Ligand information
Ligand IDSUG
InChIInChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1
InChIKeyUMOXFSXIFQOWTD-LURJTMIESA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)NCCC[CH](NC(=O)CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CNC(=N)N
OpenEye OEToolkits 1.5.0C(CC(C(=O)O)NC(=O)CCC(=O)O)CNC(=N)N
CACTVS 3.341NC(=N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)O)CCCNC(=[N@H])N)CCC(=O)O
FormulaC10 H18 N4 O5
NameN~2~-(3-CARBOXYPROPANOYL)-L-ARGININE;
N~2~-SUCCINYLARGININE
ChEMBL
DrugBankDB02501
ZINCZINC000001529628
PDB chain1yni Chain D Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1yni Crystal structure of N-succinylarginine dihydrolase AstB, bound to substrate and product, an enzyme from the arginine catabolic pathway of Escherichia coli.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G20 S22 N25 S28 W107 N110 H137 R212 F247 H248 D250 N359 S365
Binding residue
(residue number reindexed from 1)		G19 S21 N24 S27 W106 N109 H136 R211 F246 H247 D249 N358 S364
Annotation score3
Enzymatic activity
Enzyme Commision number 3.5.3.23: N-succinylarginine dihydrolase.
Gene Ontology
Molecular Function
GO:0009015 N-succinylarginine dihydrolase activity
GO:0016787 hydrolase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0006525 arginine metabolic process
GO:0006527 arginine catabolic process
GO:0019544 arginine catabolic process to glutamate
GO:0019545 arginine catabolic process to succinate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1yni, PDBe:1yni, PDBj:1yni
PDBsum1yni
PubMed15703173
UniProtP76216|ASTB_ECOLI N-succinylarginine dihydrolase (Gene Name=astB)

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