Receptor
PDB id Resolution Class Description Source Keywords
6EGZ 2.17 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CYTOCHROME C IN COMPLEX WITH DI-PEGYLAT SULFONATOCALIX[4]ARENE SACCHAROMYCES CEREVISIAE NON-COVALENT PEGYLATION SULFONATO CALIX[4]ARENE CONE AND PCONE CONFORMATIONS ELECTRON TRANSPORT
Ref.: NONCOVALENT PEGYLATION VIA SULFONATOCALIX[4]ARENE-A CRYSTALLOGRAPHIC PROOF. BIOCONJUG.CHEM. V. 29 3999 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU A:103;
B:103;
 Invalid;
Invalid;
 none;
none;
 submit data
147.129 C5 H9 N O4 C(CC(...
B4X B:203;
B:204;
B:202;
A:202;
 Valid;
Valid;
Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.594;
Atoms found LESS than expected: % Diff = 0.594;
Atoms found LESS than expected: % Diff = 0.891;
Atoms found LESS than expected: % Diff = 0.945;
 submit data
1918.16 C82 H132 O42 S4 COCCO...
NA A:205;
A:204;
 Invalid;
Invalid;
 none;
none;
 submit data
22.99 Na [Na+]
SO4 A:203;
B:205;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
HEC B:201;
A:201;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
618.503 C34 H34 Fe N4 O4 CC=C1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GD6 1.2 Å NON-ENZYME: OTHER CYTOCHROME C IN COMPLEX WITH SULFONATO-CALIX[8]ARENE, H3 FOR AMMONIUM SULFATE SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) CALIXARENE SCAFFOLD SUPRAMOLECULAR ASSEMBLY OXIDOREDUCTA
Ref.: AUTO-REGULATED PROTEIN ASSEMBLY ON A SUPRAMOLECULAR SCAFFOLD. ANGEW. CHEM. INT. ED. ENGL. V. 57 13764 2018
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6GD6 - EVB C56 H48 O32 S8 c1c(cc2c(c....
2 5KLU - 6UZ C23 H42 O11 C=CCCCCCCC....
3 5T7H - ZE7 C12 H24 O C1CCC(CC1)....
4 6S8Y - L0T C82 H44 N16 O34 S8 CC(=O)Nc1c....
5 6GD7 - EVB C56 H48 O32 S8 c1c(cc2c(c....
6 6RSJ - EVB C56 H48 O32 S8 c1c(cc2c(c....
7 6GD8 - EVB C56 H48 O32 S8 c1c(cc2c(c....
8 6RSI - EVB C56 H48 O32 S8 c1c(cc2c(c....
9 6EGZ - B4X C82 H132 O42 S4 COCCOCCOCC....
10 6RSL - EVB C56 H48 O32 S8 c1c(cc2c(c....
11 6RSK - EVB C56 H48 O32 S8 c1c(cc2c(c....
12 6SUY - LVT C36 H32 O24 S4 c1c(cc2c(c....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6GD6 - EVB C56 H48 O32 S8 c1c(cc2c(c....
2 5KLU - 6UZ C23 H42 O11 C=CCCCCCCC....
3 5T7H - ZE7 C12 H24 O C1CCC(CC1)....
4 6S8Y - L0T C82 H44 N16 O34 S8 CC(=O)Nc1c....
5 6GD7 - EVB C56 H48 O32 S8 c1c(cc2c(c....
6 6RSJ - EVB C56 H48 O32 S8 c1c(cc2c(c....
7 6GD8 - EVB C56 H48 O32 S8 c1c(cc2c(c....
8 6RSI - EVB C56 H48 O32 S8 c1c(cc2c(c....
9 6EGZ - B4X C82 H132 O42 S4 COCCOCCOCC....
10 6RSL - EVB C56 H48 O32 S8 c1c(cc2c(c....
11 6RSK - EVB C56 H48 O32 S8 c1c(cc2c(c....
12 6SUY - LVT C36 H32 O24 S4 c1c(cc2c(c....
13 4RSZ - CPT Cl2 H6 N2 Pt [NH3][Pt](....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6GD6 - EVB C56 H48 O32 S8 c1c(cc2c(c....
2 5KLU - 6UZ C23 H42 O11 C=CCCCCCCC....
3 5T7H - ZE7 C12 H24 O C1CCC(CC1)....
4 6S8Y - L0T C82 H44 N16 O34 S8 CC(=O)Nc1c....
5 6GD7 - EVB C56 H48 O32 S8 c1c(cc2c(c....
6 6RSJ - EVB C56 H48 O32 S8 c1c(cc2c(c....
7 6GD8 - EVB C56 H48 O32 S8 c1c(cc2c(c....
8 6RSI - EVB C56 H48 O32 S8 c1c(cc2c(c....
9 6EGZ - B4X C82 H132 O42 S4 COCCOCCOCC....
10 6RSL - EVB C56 H48 O32 S8 c1c(cc2c(c....
11 6RSK - EVB C56 H48 O32 S8 c1c(cc2c(c....
12 6SUY - LVT C36 H32 O24 S4 c1c(cc2c(c....
13 4RSZ - CPT Cl2 H6 N2 Pt [NH3][Pt](....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: B4X; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 B4X 1 1
2 EVB 0.45283 0.716667
3 T3Y 0.45283 0.716667
Similar Ligands (3D)
Ligand no: 1; Ligand: B4X; 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 : 6GD6; Ligand: EVB; 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: 6gd6.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
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