Structure of PDB 4pxd Chain A Binding Site BS02

Receptor Information
>4pxd Chain A (length=411) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MITHFRQAIEETLPWLSSFGADPAGGMTRLLYSPEWLETQQQFKKRMAAS
GLETRFDEVGNLYGRLNGTEYPQEVVLSGSHIDTVVNGGNLDGQFGALAA
WLAIDWLKTQYGAPLRTVEVVAMAEAEGSRFPYVFWGSKNIFGLANPDDV
RNICDAKGNSFVDAMKACGFTLPNAPLTPRQDIKAFVELHIEQGCVLESN
GQSIGVVNAIVGQRRYTVTLNGESNHAGTTPMGYRRDTVYAFSRICHQSV
EKAKRMGDPLVLTFGKVEPRPNTVNVVPGKTTFTIDCRHTDAAVLRDFTQ
QLENDMRAICDEMDIGIDIDLWMDEEPVPMNKELVATLTELCEREKLNYR
VMHSGAGHDAQIFAPRVPTCMIFIPSINGISHNPAERTNITDLAEGVKTL
ALMLYQLAWQK
Ligand information
Ligand ID1AL
InChIInChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1
InChIKeyNUCLJNSWZCHRKL-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC(C([O-])=O)NC(=O)N)N
OpenEye OEToolkits 1.5.0C(C(=O)[O-])(NC(=O)N)NC(=O)N
CACTVS 3.341NC(=O)NC(NC(N)=O)C([O-])=O
FormulaC4 H7 N4 O4
NameALLANTOATE ION;
DIUREIDO-ACETATE
ChEMBL
DrugBankDB04380
ZINC
PDB chain4pxd Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pxd Structural insights into the substrate specificity of (s)-ureidoglycolate amidohydrolase and its comparison with allantoate amidohydrolase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A126 E127 F135 Q193 R215 R288 A356 G357 H358 H382
Binding residue
(residue number reindexed from 1)		A126 E127 F135 Q193 R215 R288 A356 G357 H358 H382
Annotation score5
Enzymatic activity
Enzyme Commision number 3.5.3.9: allantoate deiminase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016813 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines
GO:0030145 manganese ion binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0047652 allantoate deiminase activity
Biological Process
GO:0000256 allantoin catabolic process
GO:0006144 purine nucleobase metabolic process
GO:0009442 allantoin assimilation pathway
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pxd, PDBe:4pxd, PDBj:4pxd
PDBsum4pxd
PubMed25020232
UniProtP77425|ALLC_ECOLI Allantoate amidohydrolase (Gene Name=allC)

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