Structure of PDB 6epi Chain B Binding Site BS01

Receptor Information
>6epi Chain B (length=394) Species: 485 (Neisseria gonorrhoeae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKLSSDINLRDFGNNEYLSSVQDEAIRFATEQTDEILSLYSQHADTEGGR
YVCADTFKELFPAFENKEDRATVNNAIHNSAAVLSSTQFDEVLKRDEPQK
KEVIFVTGIPGSGKTSTVKNMMMQDTTKLLFEGQLARPQSAFRKIEQCLE
RNLEVTIVAVSMRAERASDNTYKRFNEYGRGASIGIMADIQANLPDGLKQ
IRDKFGDAVKIVGINQDRNSEFIDKFDDVIKMLSLGSQEQILGRLAEKIQ
SDFDSGKISRECFNQAKGSMDLESVFAKKEYSQQRVVTNSKGVTLETKSA
NELWSKVEQIPVTGMKAGIYLLGQAKKAETGQTYSGEIIYKDAAAVFQKT
KNGLVRHNATHNEERLAKLVEIGQNVSIGSNKGKLIVKSLEYSA
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 B 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 G134 Q135 S141 K145 I187
Binding residue
(residue number reindexed from 1)		N8 D55 N74 H78 N79 A82 V83 S86 P110 K114 G133 Q134 S140 K144 I186
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links