Structure of PDB 6mps Chain A Binding Site BS01

Receptor Information
>6mps Chain A (length=255) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVSLARGEQSVKRIKEFDPGKDSFSVLLLGIDAQARSDANVLVTFNRKEK
TAKMLSIPRDAYVNIPGHGYDKFTHAHAYGGVDLTVKTVEEMLDIPVDYV
VESNFTAFEDVVNELNGVKVTVKSDKVIQQIKKDTKGKVVLQKGTHTLDG
EEALAYVRTRKADSDLLRGQRQMEVLSAIIDKSKSLSSDTMGQNLKMNLS
LKDAIGLFPFITSLKSVESIQLTGYDYEPAGVYYFKLNQQKLQEVKKELQ
NDLGV
Ligand information
Ligand IDJXD
InChIInChI=1S/C46H78N2O17P2/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)25-26-60-66(56,57)65-67(58,59)64-46-40(48-36(9)52)43(55)44(38(28-50)62-46)63-45-39(47-35(8)51)42(54)41(53)37(27-49)61-45/h15,17,19,21,23,25,37-46,49-50,53-55H,10-14,16,18,20,22,24,26-28H2,1-9H3,(H,47,51)(H,48,52)(H,56,57)(H,58,59)/b30-17+,31-19+,32-21-,33-23-,34-25-/t37-,38-,39+,40-,41-,42-,43-,44-,45+,46-/m1/s1
InChIKeyMUXGVGLOWSLCMK-NSGWRCNHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)[CH](O)[CH]1NC(C)=O
ACDLabs 12.01C1(O)C(O)C(C(OC1CO)OC2C(O)C(C(OC2CO)OP(=O)(OP(O)(OC[C@H]=C(CC[C@H]=C(C)CC[C@H]=C(CC\C=C(\CC\C=C(/C)CC[C@H]=C(C)C)C)C)C)=O)O)NC(C)=O)NC(C)=O
OpenEye OEToolkits 2.0.6CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)C
CACTVS 3.385CC(C)=CCC/C(C)=C/CC/C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O
OpenEye OEToolkits 2.0.6CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)NC(=O)C)C)C)C)C)C)C
FormulaC46 H78 N2 O17 P2
Name
ChEMBL
DrugBank
ZINC
PDB chain6mps Chain A Residue 401 [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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PDB6mps Substrate Preferences Establish the Order of Cell Wall Assembly in Staphylococcus aureus.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		L79 G80 D82 D97 R118 S162 N163 F164 F167 R217 R219 R227 Q231
Binding residue
(residue number reindexed from 1)		L29 G30 D32 D38 R59 S103 N104 F105 F108 R158 R160 R168 Q172
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.8.-
External links
PDB RCSB:6mps, PDBe:6mps, PDBj:6mps
PDBsum6mps
PubMed29402087
UniProtQ7WY78|TAGT_BACSU Polyisoprenyl-teichoic acid--peptidoglycan teichoic acid transferase TagT (Gene Name=tagT)

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