Structure of PDB 5w3y Chain B Binding Site BS02

Receptor Information
>5w3y Chain B (length=327) Species: 305 (Ralstonia solanacearum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAGRQAGQQATVDRLRTQVTGFLSGALGKLQALSAQNMDPELAQFRVLDV
DRAIMPLLIVAENARNPGLNLVPLHMDMAEDEEVRTQPPMAGSRHIAEFV
ASARPGRYRAVIDDGSHTRAADIRDASGTSVIVVDPLRKEESAYVDYADN
VNMEFGEHAKCAFIPVDIQKSFFDARILSLSLALKMHDKDDAFAAFHENG
GDPSHHVSRAQQTEELGATLVLDGAPLVDARMMKHGQAASSVSRYLGNHP
EQSTVPVNKRNETLGERTTRHLVKRKVRNRETKEITFSNSVEQKRIALLN
RAASYVNSAPPPVVMRMAKLLQDSLLD
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain5w3y Chain B 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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PDB5w3y Mechanism of host substrate acetylation by a YopJ family effector.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K316 A387 A388 S389 I444 T445 F446
Binding residue
(residue number reindexed from 1)		K170 A238 A239 S240 I285 T286 F287
Annotation score4
Binding affinityMOAD: Kd=57.2uM
Enzymatic activity
Enzyme Commision number ?
External links