Structure of PDB 5d2j Chain A Binding Site BS02

Receptor Information
>5d2j Chain A (length=263) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRTLTREQVLALAEHIENAELNVHDIGKVTNDFPEMTFADAYDVQWEIRR
RKEARGNKIVGLKMGLTSWAKMAQMGVETPIYGFLADYFSVPDGGVVDCS
KLIHPKIEAEISVVTKAPLHGPGCHLGDVIAAIDYVIPTVEVIDSRYENF
KFDPISVVADNASSTRFITGGRMASLEEVDLRTLGVVMEKNGEVVELGAG
AAVLGHPLSSVAMLANLLAERGEHIPAGTFIMTGGITAAVPVAPGDNITV
RYQGLGSVSARFI
Ligand information
Ligand ID0L1
InChIInChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKeyWNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCCCC(=O)O
OpenEye OEToolkits 1.7.6C(CCC(=O)O)CC(=O)O
CACTVS 3.370OC(=O)CCCCC(O)=O
FormulaC6 H10 O4
Namehexanedioic acid;
Adipic acid
ChEMBLCHEMBL1157
DrugBank
ZINCZINC000001530348
PDB chain5d2j Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5d2j Crystal Structures of Apo and Liganded 4-Oxalocrotonate Decarboxylase Uncover a Structural Basis for the Metal-Assisted Decarboxylation of a Vinylogous beta-Keto Acid.
Resolution1.718 Å
Binding residue
(original residue number in PDB)		K64 G66 S164
Binding residue
(residue number reindexed from 1)		K63 G65 S163
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.77: 2-oxo-3-hexenedioate decarboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008684 2-oxopent-4-enoate hydratase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:5d2j, PDBe:5d2j, PDBj:5d2j
PDBsum5d2j
PubMed27082660
UniProtQ1XGK3

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