Structure of PDB 8g0g Chain B Binding Site BS01
Receptor Information
>8g0g Chain B (length=510) Species:
1717
(Corynebacterium diphtheriae) [
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ADDVVDSSKSFVMENFSSYHGTKPGYVDSIQKGIQKPDDWEGFYSTDNKY
DAAGYSVDNENPLSGKAGGVVKVTYPGLTKVLALKVDNAETIKKELGLSL
TEPLMEQVGTEEFIKRFGDGASRVVLSLPFAEGSSSVKYINNWEQAKALS
VELEINFETRGKRGQDAMYEYMAQACASCINLDWDVIRDKTKTKIESLKE
QGPIKNKMSESPNKTVSEEKAKQYLEEFHQTALEQPELSELKTVTGTNPV
FAGANYAAWAVNVAQVIDSETADNLEKTTAALSILPGIGSVMGIADGAVH
HNTEEIVAQSIALSSLMVAQAIPLVGELVDGFAAYNFVESIINLFQVVHN
SYNRPAYSPGHKTQPFLHDGYAVSWNTVEDSIIRTGFQGESGHDIKITAE
NTPLPIAGVLLPTIPGKLDVNKSKTHISVNGRKIRMRCRAIDGDVTFCRP
KSPVYVGNGVHANLHVAFHRSSSEKIHSNEISSDSIGVLGYQKTKVNSKL
SLFFEIKSMA
Ligand information
Ligand ID
APU
InChI
InChI=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
InChIKey
FZCSEXOMUJFOHQ-KPKSGTNCSA-N
SMILES
Software
SMILES
CACTVS 3.341
Nc1ncnc2n(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 10.04
O=C1C=CN(C(=O)N1)C2OC(C(OP(=O)(O)O)C2O)COP(=O)(O)OC5C(OC(n4cnc3c(ncnc34)N)C5O)CO
OpenEye OEToolkits 1.5.0
c1nc(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 1.5.0
c1nc(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 3.341
Nc1ncnc2n(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
Formula
C19 H25 N7 O15 P2
Name
ADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE
ChEMBL
DrugBank
DB01792
ZINC
ZINC000024469737
PDB chain
8g0g Chain B Residue 601 [
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Receptor-Ligand Complex Structure
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PDB
8g0g
Histidine Protonation and Conformational Switching in Diphtheria Toxin Translocation Domain.
Resolution
2.1 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 score
2
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
View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:8g0g
,
PDBe:8g0g
,
PDBj:8g0g
PDBsum
8g0g
PubMed
37505680
UniProt
Q5PY51
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