Structure of PDB 6pcc Chain B Binding Site BS02

Receptor Information
>6pcc Chain B (length=398) Species: 160488 (Pseudomonas putida KT2440) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMHDVFICDAIRTPIGRFGGALASVRADDLAAVPLKALIERNPGVQWDQV
DEVFFGCANQAGEDNRNVARMALLLAGLPESIPGVTLNRLCASGMDAVGT
AFRAIASGEMELVIAGGVESMSRAPFVMGKAESAYSRNMKLEDTTIGWRF
INPLMKSQYGVDSMPETADNVADDYQVSRADQDAFALRSQQKAAAAQAAG
FFAEEIVPVRIAHEIIVERDEHLRPETTLEALTKLKPVNGPDKTVTAGNA
SGVNDGAAAMILASAAAVKKHGLTPRARVLGMASGGVAPRVMGIGPVPAV
RKLTERLGIAVSDFDVIELNEAFASQGLAVLRELGVADDAPQVNPNGGAI
ALGAPLGMSGARLVLTALHQLEKSGGRKGLATMCVGVGQGLALAIERV
Ligand information
Ligand IDO8Y
InChIInChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
InChIKeyJARKCYVAAOWBJS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCCCC=O
ACDLabs 12.01C(CC=O)CCC
FormulaC6 H12 O
Namehexanal
ChEMBLCHEMBL280331
DrugBank
ZINCZINC000001641021
PDB chain6pcc Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pcc Structural basis for differentiation between two classes of thiolase: Degradative vs biosynthetic thiolase.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		N58 L89 T143 I145 G146 R148 L358
Binding residue
(residue number reindexed from 1)		N59 L90 T144 I146 G147 R149 L356
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C90 A356 C386 G388
Catalytic site (residue number reindexed from 1) C91 A354 C384 G386
Enzyme Commision number 2.3.1.174: 3-oxoadipyl-CoA thiolase.
Gene Ontology
Molecular Function
GO:0003988 acetyl-CoA C-acyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0033812 3-oxoadipyl-CoA thiolase activity
Biological Process
GO:0006635 fatty acid beta-oxidation
GO:0010124 phenylacetate catabolic process
GO:0019619 3,4-dihydroxybenzoate catabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6pcc, PDBe:6pcc, PDBj:6pcc
PDBsum6pcc
PubMed32647822
UniProtQ88N39

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