Structure of PDB 5d2i Chain A Binding Site BS01

Receptor Information
>5d2i 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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain5d2i Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5d2i Crystal Structures of Apo and Liganded 4-Oxalocrotonate Decarboxylase Uncover a Structural Basis for the Metal-Assisted Decarboxylation of a Vinylogous beta-Keto Acid.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		K64 E109 E111 E142
Binding residue
(residue number reindexed from 1)		K63 E108 E110 E141
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:5d2i, PDBe:5d2i, PDBj:5d2i
PDBsum5d2i
PubMed27082660
UniProtQ1XGK3

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