Structure of PDB 5w40 Chain D Binding Site BS02

Receptor Information
>5w40 Chain D (length=327) Species: 305 (Ralstonia solanacearum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRQAGQQATVDRLRTQVTGFLSGALGKLQALSAQNMDPELAQFRVLDVDR
AIMPLLIVAENARNPGLNLVPLHMDMAEDEEVRTQPPMAGSRHIAEFVAS
ARPGRYRAVIDDGSHTRAADIRKDASGTSVIVVDPLRKEESAYVDYADNV
NMEFGEHAKCAFIPVDIQKSSFDCRILSLSLALKMHDKDDAFAAFHETLR
NGGDPSHHVSRAQQTEGATLVLDGAPLVDARMMKHGQAASSVSRYLGNHP
EQSTVPVNKRNETLGERTTRHLVKRKVRNETKEITFSNSVEQKRIALLNR
AASYVNSAPPPVVMRMAKLLQDSLLDT
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 chain5w40 Chain D Residue 502 [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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PDB5w40 Mechanism of host substrate acetylation by a YopJ family effector.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		K316 S317 S389 K442 I444 F446
Binding residue
(residue number reindexed from 1)		K169 S170 S240 K282 I284 F286
Annotation score3
Enzymatic activity
Enzyme Commision number ?
External links