Structure of PDB 6pcb Chain D Binding Site BS01

Receptor Information
>6pcb Chain D (length=402) Species: 160488 (Pseudomonas putida KT2440) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMHDVFICDAIRTPIGRFGGALASVRADDLAAVPLKALIERNPGVQWDQ
VDEVFFGCANQAGEDNRNVARMALLLAGLPESIPGVTLNRLCASGMDAVG
TAFRAIASGEMELVIAGGVESMSRAPFVMGKAESAYSRNMKLEDTTIGWR
FINPLMKSQYGVDSMPETADNVADDYQVSRADQDAFALRSQQKAAAAQAA
GFFAEEIVPVRIAHKKGEIIVERDEHLRPETTLEALTKLKPVNGPDKTVT
AGNASGVNDGAAAMILASAAAVKKHGLTPRARVLGMASGGVAPRVMGIGP
VPAVRKLTERLGIAVSDFDVIELNEAFASQGLAVLRELGVADDAPQVNPN
GGAIALGAPLGMSGARLVLTALHQLEKSGGRKGLATMCVGVGQGLALAIE
RV
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain6pcb Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6pcb Structural basis for differentiation between two classes of thiolase: Degradative vs biosynthetic thiolase.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		C90 I145 R226 T229 A249 S253 N322 F325
Binding residue
(residue number reindexed from 1)		C92 I147 R228 T231 A251 S255 N324 F327
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C90 A356 C386 G388
Catalytic site (residue number reindexed from 1) C92 A358 C388 G390
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6pcb, PDBe:6pcb, PDBj:6pcb
PDBsum6pcb
PubMed32647822
UniProtQ88N39

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