Structure of PDB 3uf6 Chain B Binding Site BS01

Receptor Information
>3uf6 Chain B (length=286) Species: 169963 (Listeria monocytogenes EGD-e) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKSRFFSDVAETSSFVFAVAGADDEVVLETIRLALKQKLGKFLLFGKKED
KTLTANESVTWIQTDTAEAAAQGAILAVKNKEADILVKGFIPTATLMHHV
LKKENGLRTDQLLSQIAIFDIPTYHKPLLITDCAMNVAPKTKEKIAITEN
ALAVAHQIGITNPKIALLSAVEEVTAKMPSTLEAQEVVQHFGNQISVSGP
LALDVAISKEAALHKGITDSSAGEADILIAPNIETGNALYKSLVYFAGAK
VGSAVVGAKVPIVISSRNDSPENKLASFILTVRLVE
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 B 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)		H99 L102 R109 L113 L114 M136
Binding residue
(residue number reindexed from 1)		H98 L101 R108 L112 L113 M135
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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