Structure of PDB 8g0g Chain B Binding Site BS01

Receptor Information
>8g0g Chain B (length=510) Species: 1717 (Corynebacterium diphtheriae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADDVVDSSKSFVMENFSSYHGTKPGYVDSIQKGIQKPDDWEGFYSTDNKY
DAAGYSVDNENPLSGKAGGVVKVTYPGLTKVLALKVDNAETIKKELGLSL
TEPLMEQVGTEEFIKRFGDGASRVVLSLPFAEGSSSVKYINNWEQAKALS
VELEINFETRGKRGQDAMYEYMAQACASCINLDWDVIRDKTKTKIESLKE
QGPIKNKMSESPNKTVSEEKAKQYLEEFHQTALEQPELSELKTVTGTNPV
FAGANYAAWAVNVAQVIDSETADNLEKTTAALSILPGIGSVMGIADGAVH
HNTEEIVAQSIALSSLMVAQAIPLVGELVDGFAAYNFVESIINLFQVVHN
SYNRPAYSPGHKTQPFLHDGYAVSWNTVEDSIIRTGFQGESGHDIKITAE
NTPLPIAGVLLPTIPGKLDVNKSKTHISVNGRKIRMRCRAIDGDVTFCRP
KSPVYVGNGVHANLHVAFHRSSSEKIHSNEISSDSIGVLGYQKTKVNSKL
SLFFEIKSMA
Ligand information
Ligand IDAPU
InChIInChI=1S/C19H25N7O15P2/c20-15-10-16(22-5-21-15)26(6-23-10)18-11(29)13(7(3-27)38-18)41-43(35,36)37-4-8-14(40-42(32,33)34)12(30)17(39-8)25-2-1-9(28)24-19(25)31/h1-2,5-8,11-14,17-18,27,29-30H,3-4H2,(H,35,36)(H2,20,21,22)(H,24,28,31)(H2,32,33,34)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
InChIKeyFZCSEXOMUJFOHQ-KPKSGTNCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O)N5C=CC(=O)NC5=O)[C@H]3O
ACDLabs 10.04O=C1C=CN(C(=O)N1)C2OC(C(OP(=O)(O)O)C2O)COP(=O)(O)OC5C(OC(n4cnc3c(ncnc34)N)C5O)CO
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=O)NC5=O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O[P](O)(O)=O)N5C=CC(=O)NC5=O)[CH]3O
FormulaC19 H25 N7 O15 P2
NameADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE
ChEMBL
DrugBankDB01792
ZINCZINC000024469737
PDB chain8g0g Chain B Residue 601 [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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PDB8g0g Histidine Protonation and Conformational Switching in Diphtheria Toxin Translocation Domain.
Resolution2.1 Å
Binding residue
(original residue number in PDB)
H21 G22 K24 Y27 I31 Q36 Y54 Y65 W153
Binding residue
(residue number reindexed from 1)
H20 G21 K23 Y26 I30 Q35 Y44 Y55 W143
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0047286 NAD+-diphthamide ADP-ribosyltransferase activity
GO:0090729 toxin activity
Biological Process
GO:0035821 modulation of process of another organism
Cellular Component
GO:0005615 extracellular space

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:8g0g, PDBe:8g0g, PDBj:8g0g
PDBsum8g0g
PubMed37505680
UniProtQ5PY51

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