Structure of PDB 7o4w Chain A Binding Site BS01

Receptor Information
>7o4w Chain A (length=520) Species: 1717 (Corynebacterium diphtheriae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GADDVVDSSKSFVMENFSSYHGTKPGYVDSIQKGIQKPKSGNYDDDWKEF
YSTDNKYDAAGYSVDNENPLSGKAGGVVKVTYPGLTKVLALKVDNAETIK
KELGLSLTEPLMEQVGTEEFIKRFGDGASRVVLSLPFAEGSSSVEYINNW
EQAKALSVELEINFETRGKRGQDAMYEYMAQACLSCINLDWDVIRDKTKT
KIESLKEHGPIKNKMSESPNKTVSEEKAKQYLEEFHQTALEHPELSELKT
VTGTNPVFAGANYAAWAVNVAQVIDSETADNLEKTTAALSILPGIGSVMG
IADGAVHHNTEEIVAQSIALSSLMVAQAIPLVGELVDIGFAAYNFVESII
NLFQVVHNSYNRPAYSPGHKTQPFLHDGYAVSWNTVEDSIIRTGFQGESG
HDIKITAENTPLPIAGVLLPTIPGKLDVNKSKTHISVNGRKIRMRCRAID
GDVTFCRPKSPVYVGNGVHANLHVAFHRSSSEKIHSNEISSDSIGVLGYQ
KTVDHTKVNSKLSLFFEIKS
Ligand information
Ligand ID4Y8
InChIInChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
InChIKeyXLSMFKSTNGKWQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(C)CO
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CC(=O)CO
FormulaC3 H6 O2
Name1-hydroxypropan-2-one
ChEMBL
DrugBank
ZINCZINC000000895664
PDB chain7o4w Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7o4w Retaining the structural integrity of disulfide bonds in diphtheria toxoid carrier protein is crucial for the effectiveness of glycoconjugate vaccine candidates.
Resolution2.03002 Å
Binding residue
(original residue number in PDB)		C186 C201
Binding residue
(residue number reindexed from 1)		C183 C186
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.36: NAD(+)--diphthamide ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity
GO:0042802 identical protein binding
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:7o4w, PDBe:7o4w, PDBj:7o4w
PDBsum7o4w
PubMed35310500
UniProtQ6NK15

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