Structure of PDB 3pcn Chain N Binding Site BS02
Receptor Information
>3pcn Chain N (length=233) Species:
303
(Pseudomonas putida) [
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PAQDNSRFVIRDRNWHPKALTPDYKTSIARSPRQALVSIPQSISETTGPN
FSHLGFGAHDHDLLLNFGLPIGERIIVAGRVVDQYGKPVPNTLVEMWQAN
AGGRYRHKNDRYLAPLDPNFGGVGRCLTDSDGYYSFRTIKPGPYPWRNGP
NDWRPAHIHFGISGPSIATKLITQLYFEGDPLIPMCPIVKSIANPEAVQQ
LIAKLDMNNANPMDCLAYRFDIVLRGQRKTHFE
Ligand information
Ligand ID
DHY
InChI
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKey
CFFZDZCDUFSOFZ-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1cc(c(cc1CC(=O)O)O)O
CACTVS 3.341
OC(=O)Cc1ccc(O)c(O)c1
ACDLabs 10.04
O=C(O)Cc1cc(O)c(O)cc1
Formula
C8 H8 O4
Name
2-(3,4-DIHYDROXYPHENYL)ACETIC ACID
ChEMBL
CHEMBL1284
DrugBank
DB01702
ZINC
ZINC000000388555
PDB chain
3pcn Chain N Residue 550 [
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Receptor-Ligand Complex Structure
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PDB
3pcn
Crystal structure and resonance Raman studies of protocatechuate 3,4-dioxygenase complexed with 3,4-dihydroxyphenylacetate.
Resolution
2.4 Å
Binding residue
(original residue number in PDB)
Y324 Y408 Y447 W449 R457 H462 I491
Binding residue
(residue number reindexed from 1)
Y24 Y105 Y144 W146 R154 H159 I188
Annotation score
1
Binding affinity
MOAD
: Kd=220uM
Enzymatic activity
Catalytic site (original residue number in PDB)
Y408 Y447 R457 H460 H462
Catalytic site (residue number reindexed from 1)
Y105 Y144 R154 H157 H159
Enzyme Commision number
1.13.11.3
: protocatechuate 3,4-dioxygenase.
Gene Ontology
Molecular Function
GO:0003824
catalytic activity
GO:0005506
iron ion binding
GO:0008199
ferric iron binding
GO:0016702
oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0018578
protocatechuate 3,4-dioxygenase activity
GO:0046872
metal ion binding
GO:0051213
dioxygenase activity
Biological Process
GO:0009056
catabolic process
GO:0019619
3,4-dihydroxybenzoate catabolic process
GO:0042952
beta-ketoadipate pathway
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:3pcn
,
PDBe:3pcn
,
PDBj:3pcn
PDBsum
3pcn
PubMed
9298971
UniProt
P00437
|PCXB_PSEPU Protocatechuate 3,4-dioxygenase beta chain (Gene Name=pcaH)
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