Structure of PDB 4ur8 Chain A Binding Site BS01

Receptor Information
>4ur8 Chain A (length=304) Species: 358 (Agrobacterium tumefaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDPEQIKTALGSGLLSFPVTHFDAEGRFAADSYREHVEWLAGYKAPVLFA
AGGTGEFFSLKPDEIPTIVAAAKEVAGETAIVSGCGYGTEIAVDIARSVE
KVGADGILLLPHYLIDAPQEGLYAHIKKVCQSVGIGVMVYNRDNSVLQAD
TLARLCDECPNLVGFKDGTGDIGLVRQITAKMGDRLMYLGGMPTAELFAE
AYLGAGFTTYSSAVFNFVPGLANEFYAALRAGERATCERILVDFFYPFMA
IRNRAKGYAVSAVKAGVRLQGFNAGPVRAPLKDLTNEEIGMLEALIGTHK
RKAW
Ligand information
Ligand IDOOG
InChIInChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
InChIKeyFGSBNBBHOZHUBO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(CC(=O)C(=O)O)CC(=O)O
ACDLabs 12.01O=C(C(=O)O)CCCC(=O)O
CACTVS 3.385OC(=O)CCCC(=O)C(O)=O
FormulaC6 H8 O5
Name2-OXOADIPIC ACID
ChEMBL
DrugBank
ZINCZINC000001532613
PDB chain4ur8 Chain A Residue 1305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ur8 Structure and Function of a Decarboxylating Agrobacterium Tumefaciens Keto-Deoxy-D-Galactarate Dehydratase.
Resolution2.097 Å
Binding residue
(original residue number in PDB)		F17 G53 T54 Y140 K166
Binding residue
(residue number reindexed from 1)		F17 G53 T54 Y140 K166
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) G53 L114 Y140 K166 S211
Catalytic site (residue number reindexed from 1) G53 L114 Y140 K166 S211
Enzyme Commision number 4.2.1.41: 5-dehydro-4-deoxyglucarate dehydratase.
Gene Ontology
Molecular Function
GO:0008840 4-hydroxy-tetrahydrodipicolinate synthase activity
GO:0016829 lyase activity
GO:0047448 5-dehydro-4-deoxyglucarate dehydratase activity
Biological Process
GO:0016052 carbohydrate catabolic process
GO:0042838 D-glucarate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ur8, PDBe:4ur8, PDBj:4ur8
PDBsum4ur8
PubMed25454257
UniProtQ8UB77|KDGD_AGRFC Probable 5-dehydro-4-deoxyglucarate dehydratase (Gene Name=Atu3140)

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