Structure of PDB 7yxm Chain D Binding Site BS01

Receptor Information
>7yxm Chain D (length=392) Species: 269799 (Geobacter metallireducens GS-15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLQREVYIAGVGETKFGKHTVDFDVLGREAALQAMNGSNIDRPDMIQSA
YVGNGMNDMTTGQAVFRGLGMCGPNLPIINVQSACSAGAMAVFCAIKDVA
TGVTDLSIGVGTENHTMHRQSGAAFSAARSDIETMHGAVMTGKYAMRATR
YMHETGATIEDLAMITVKNRKHATHNPYAWFKGAITVEEVVNSRMVAYPM
TLQQCCGIADGAAAVVVGSKEMMKKLGIAKPVKVAGVVVESGPYHNRPRD
ITGDDITETTSEKLYEESGIGPKEVNILELHDAFTIAELLYYECMGLCKK
GDGLKFLRDGQSTYGGQCVVSPRGGLLSYGHPIGASGAAQIAQNVKQLRG
ECGGYQVGPTPKVAMSHVTGGGLSGTEHAACTMHMLVKGWGS
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 chain7yxm Chain D Residue 401 [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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PDB7yxm Finis tolueni: a new type of thiolase with an integrated Zn-finger subunit catalyzes the final step of anaerobic toluene metabolism.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		K19 S121 G122 F125 F181 R194 L202 C205 C206 G207 I208
Binding residue
(residue number reindexed from 1)		K19 S121 G122 F125 F181 R194 L202 C205 C206 G207 I208
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:7yxm, PDBe:7yxm, PDBj:7yxm
PDBsum7yxm
PubMed35313080
UniProtQ39VG1

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