Structure of PDB 3uf6 Chain A Binding Site BS01

Receptor Information
>3uf6 Chain A (length=285) Species: 169963 (Listeria monocytogenes EGD-e) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSRFFSDVAETSSFVFAVAGADDEVVLETIRLALKQKLGKFLLFGKKEDK
TLTANESVTWIQTDTAEAAAQGAILAVKNKEADILVKGFIPTATLMHHVL
KKENGLRTDQLLSQIAIFDIPTYHKPLLITDCAMNVAPKTKEKIAITENA
LAVAHQIGITNPKIALLSAVEEVTAKMPSTLEAQEVVQHFGNQISVSGPL
ALDVAISKEAALHKGITDSSAGEADILIAPNIETGNALYKSLVYFAGAKV
GSAVVGAKVPIVISSRNDSPENKLASFILTVRLVE
Ligand information
Ligand IDCOD
InChIInChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyKDTSHFARGAKYJN-IBOSZNHHSA-N
SMILES
SoftwareSMILES
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)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)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
CACTVS 3.341CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(C(=O)NCCC(=O)NCCS)O
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC21 H35 N7 O13 P2 S
NameDEPHOSPHO COENZYME A
ChEMBL
DrugBankDB03170
ZINCZINC000008551261
PDB chain3uf6 Chain A Residue 289 [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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PDB3uf6 The crystal structure of a possible phosphate acetyl/butaryl transferase (from Listeria monocytogenes EGD-e) in complex with CoD (3'-dephosphocoenzyme A)
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T94 A135 M136 Y241 K242 S254 I265 S267
Binding residue
(residue number reindexed from 1)		T92 A133 M134 Y239 K240 S252 I263 S265
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:3uf6, PDBe:3uf6, PDBj:3uf6
PDBsum3uf6
PubMed
UniProtQ8Y7B7

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