Receptor
PDB id Resolution Class Description Source Keywords
3D3X 2.25 Å EC: 3.4.25.69 CRYSTAL STRUCTURE OF BOTULINUM NEUROTOXIN SEROTYPE E CATALYT IN COMPLEX WITH SNAP-25 SUBSTRATE PEPTIDE CLOSTRIDIUM BUTYRICUM BONT E SNAP-25 ENZYME-SUBSTRATE COMPLEX HYDROLASE HYDROLHYDROLASE SUBSTRATE COMPLEX
Ref.: SNAP-25 SUBSTRATE PEPTIDE (RESIDUES 180-183) BINDS BYPASSES CLEAVAGE BY CATALYTICALLY ACTIVE CLOSTRIDI BOTULINUM NEUROTOXIN E. J.BIOL.CHEM. V. 283 25944 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARG ILE MET GLU NH2 C:180;
D:180;
 Valid;
Valid;
 none;
none;
 Ki = 69 uM
548.71 n/a S(CCC...
SO4 A:891;
A:892;
A:893;
A:894;
A:896;
A:897;
B:890;
B:895;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
ZN A:428;
B:822;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3D3X 2.25 Å EC: 3.4.25.69 CRYSTAL STRUCTURE OF BOTULINUM NEUROTOXIN SEROTYPE E CATALYT IN COMPLEX WITH SNAP-25 SUBSTRATE PEPTIDE CLOSTRIDIUM BUTYRICUM BONT E SNAP-25 ENZYME-SUBSTRATE COMPLEX HYDROLASE HYDROLHYDROLASE SUBSTRATE COMPLEX
Ref.: SNAP-25 SUBSTRATE PEPTIDE (RESIDUES 180-183) BINDS BYPASSES CLEAVAGE BY CATALYTICALLY ACTIVE CLOSTRIDI BOTULINUM NEUROTOXIN E. J.BIOL.CHEM. V. 283 25944 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3D3X Ki = 69 uM ARG ILE MET GLU NH2 n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3D3X Ki = 69 uM ARG ILE MET GLU NH2 n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3D3X Ki = 69 uM ARG ILE MET GLU NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ARG ILE MET GLU NH2; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG ILE MET GLU NH2 1 1
2 THR ILE MET MET GLN ARG GLY 0.584158 0.875
3 GLN ILE LYS VAL ARG VAL ASP MET VAL 0.521739 0.924528
4 ARG ILE ALA ALA ALA 0.505882 0.836735
5 ARG ARG ALA THR LYS MET NH2 0.504673 0.807018
6 ARG ARG GLY MET NH2 0.5 0.865385
7 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.490741 0.857143
8 GLU ARG GLY MET THR 0.480769 0.90566
9 ARG GLU ALA ALA 0.478261 0.877551
10 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.468254 0.69697
11 ILE GLN GLN SER ILE GLU ARG ILE 0.46789 0.818182
12 GLU LEU LYS ARG LYS MET ILE TYR MET 0.465116 0.816667
13 ARG ARG LEU ILE PHE NH2 0.462963 0.777778
14 GLN ARG ALA THR LYS MET NH2 0.45614 0.839286
15 ALA ILE ARG SER 0.443299 0.826923
16 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.4375 0.737705
17 ALA MET ARG VAL 0.4375 0.9
18 ARG ARG GLY ILE NH2 0.43617 0.843137
19 ARG ILE PHE SER 0.435185 0.781818
20 GLU LEU ASN ARG LYS MET ILE TYR MET 0.434783 0.777778
21 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.433628 0.77193
22 ASN ARG LEU MET LEU THR GLY 0.432432 0.842105
23 ALA THR ILE MET MET GLN ARG GLY 0.431373 0.795918
24 ALA SER ASN GLU ASN ILE GLU THR MET 0.428571 0.724138
25 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.427632 0.644737
26 MET ALA ARG 0.425532 0.959184
27 ARG GLY ASP ILE ASN ASN ASN VAL 0.421053 0.803571
28 HIS MET THR GLU VAL VAL ARG ARG CYS 0.419847 0.727273
29 ARG ARG ARG GLU THR GLN VAL 0.415094 0.754386
30 SER GLU ILE GLU PHE ALA ARG LEU 0.409449 0.775862
31 ARG ASP ALA ALA 0.408602 0.84
32 ARG ARG ALA ALA 0.404255 0.84
33 SER GLU LEU GLU ILE LYS ARG TYR 0.403101 0.703125
34 HIS MET THR GLU VAL VAL ARG HIS CYS 0.40146 0.716418
35 SER SER ILE GLU PHE ALA ARG LEU 0.4 0.762712
36 LYS ILE LYS 0.4 0.745098
Similar Ligands (3D)
Ligand no: 1; Ligand: ARG ILE MET GLU NH2; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3D3X; Ligand: ARG ILE MET GLU NH2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3d3x.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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