Structure of PDB 2jdc Chain A Binding Site BS01

Receptor Information
>2jdc Chain A (length=145) Species: 1402 (Bacillus licheniformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEVKPINAEDTYELRHRILRPNQPIEACMFESDLLRGAFHLGGYYGGKLI
SIASFHQAEHSELQGQKQYQLRGMATLEGYREQKAGSSLIKHAEEILRKR
GADLLWCNARTSASGYYKKLGFSEQGEVFDTPPVGPHILMYKRIT
Ligand information
Ligand IDCAO
InChIInChI=1S/C21H36N7O17P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-40)8-42-48(38,39)45-47(36,37)41-7-11-15(44-46(33,34)35)14(30)20(43-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,40H,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
InChIKeyHWMGJMKHOJKGLQ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NCCSO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)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)NCCSO
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)NCCSO)O
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)NCCSO)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)NCCSO
FormulaC21 H36 N7 O17 P3 S
NameOXIDIZED COENZYME A
ChEMBL
DrugBankDB01846
ZINCZINC000098208732
PDB chain2jdc Chain A Residue 1147 [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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PDB2jdc The Molecular Basis of Glyphosate Resistance by an Optimized Microbial Acetyltransferase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		M75 A76 T77 R82 E83 K85 G87 S88 R111 S113 A114 G116 Y117 Y118 K120
Binding residue
(residue number reindexed from 1)		M74 A75 T76 R81 E82 K84 G86 S87 R110 S112 A113 G115 Y116 Y117 K119
Annotation score4
Binding affinityMOAD: Ki=9uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:2jdc, PDBe:2jdc, PDBj:2jdc
PDBsum2jdc
PubMed17272278
UniProtQ65LG7

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