Structure of PDB 6epi Chain F Binding Site BS01

Receptor Information
>6epi Chain F (length=395) Species: 485 (Neisseria gonorrhoeae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVKLSSDINLRDFGNNEYLSSVQDEAIRFATEQTDEILSLYSQHADTEGG
RYVCADTFKELFPAFENKEDRATVNNAIHNSAAVLSSTQFDEVLKRDEPQ
KKEVIFVTGIPGSGKTSTVKNMMMQDTTKLLFEGQLARPQSAFRKIEQCL
ERNLEVTIVAVSMRAERASDNTYKRFNEYGRGASIGIMADIQANLPDGLK
QIRDKFGDAVKIVGINQDRNSEFIDKFDDVIKMLSLGSQEQILGRLAEKI
QSDFDSGKISRECFNQAKGSMDLESVFAKKEYSQQRVVTNSKGVTLETKS
ANELWSKVEQIPVTGMKAGIYLLGQAKKAETGQTYSGEIIYKDAAAVFQK
TKNGLVRHNATHNEERLAKLVEIGQNVSIGSNKGKLIVKSLEYSA
Ligand information
Ligand IDBNW
InChIInChI=1S/C20H32N3O22P3/c1-7(18(29)30)40-16-12(21-8(2)25)19(42-9(5-24)15(16)43-46(32,33)34)44-48(37,38)45-47(35,36)39-6-10-13(27)14(28)17(41-10)23-4-3-11(26)22-20(23)31/h3-4,7,9-10,12-17,19,24,27-28H,5-6H2,1-2H3,(H,21,25)(H,29,30)(H,35,36)(H,37,38)(H,22,26,31)(H2,32,33,34)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1
InChIKeyYABLFTRLTDPKPE-MQTLHLSBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C(=O)O)OC1C(C(OC(C1OP(=O)(O)O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
CACTVS 3.385C[C@@H](O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[P](O)(O)=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1OP(=O)(O)O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
CACTVS 3.385C[CH](O[CH]1[CH](NC(C)=O)[CH](O[CH](CO)[CH]1O[P](O)(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=O
FormulaC20 H32 N3 O22 P3
NameUDP-N-acetyl-muramic acid-4'phosphate
ChEMBL
DrugBank
ZINC
PDB chain6epi Chain F Residue 501 [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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PDB6epi The ng_ zeta 1 toxin of the gonococcal epsilon/zeta toxin/antitoxin system drains precursors for cell wall synthesis.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N9 D56 N75 H79 N80 A83 V84 S87 P111 K115 Q135 S141 K145 R175 I187
Binding residue
(residue number reindexed from 1)		N9 D56 N75 H79 N80 A83 V84 S87 P111 K115 Q135 S141 K145 R175 I187
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links