Receptor
PDB id Resolution Class Description Source Keywords
6GRH 1.85 Å NON-ENZYME: OTHER E. COLI MICROCIN SYNTHETASE MCBBCD COMPLEX WITH TRUNCATED PR BOUND ESCHERICHIA COLI STR. K-12 SUBSTR. MG1ORGANISM_TAXID: 511145 MICROCIN DNA GYRASE HETEROCYCLIZATION POSTTRANSLATIONAL MODIFICATION BIOSYNTHETIC PROTEIN
Ref.: ARCHITECTURE OF MICROCIN B17 SYNTHETASE: AN OCTAMER PROTEIN COMPLEX CONVERTING A RIBOSOMALLY SYNTHESIZE INTO A DNA GYRASE POISON. MOL. CELL V. 73 749 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO C:402;
2:403;
2:404;
1:404;
2:402;
D:701;
1:405;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
FMN C:401;
 Valid;
 none;
 submit data
456.344 C17 H21 N4 O9 P Cc1cc...
SO4 1:402;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
CL 1:403;
D:702;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
ZN 1:401;
2:401;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
GOL D:703;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GRH 1.85 Å NON-ENZYME: OTHER E. COLI MICROCIN SYNTHETASE MCBBCD COMPLEX WITH TRUNCATED PR BOUND ESCHERICHIA COLI STR. K-12 SUBSTR. MG1ORGANISM_TAXID: 511145 MICROCIN DNA GYRASE HETEROCYCLIZATION POSTTRANSLATIONAL MODIFICATION BIOSYNTHETIC PROTEIN
Ref.: ARCHITECTURE OF MICROCIN B17 SYNTHETASE: AN OCTAMER PROTEIN COMPLEX CONVERTING A RIBOSOMALLY SYNTHESIZE INTO A DNA GYRASE POISON. MOL. CELL V. 73 749 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6GRH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6GRG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 6GOS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 6GRH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6GRG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 6GOS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 6GRH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 9O9 0.574468 0.934211
4 RS3 0.571429 0.831169
5 FAD 0.543307 0.876543
6 FAS 0.543307 0.876543
7 FAE 0.539062 0.865854
8 UBG 0.534351 0.888889
9 5DD 0.475248 0.972603
10 LFN 0.475 0.643836
11 C3F 0.473684 0.74359
12 CF4 0.463918 0.734177
13 FAY 0.446043 0.864198
14 FNR 0.444444 0.909091
15 RFL 0.442857 0.845238
16 4LS 0.411215 0.875
17 1VY 0.406593 0.769231
18 DLZ 0.404494 0.782051
Similar Ligands (3D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 10
No: Ligand Similarity coefficient
1 7O6 0.9670
2 4X4 0.8996
3 4LU 0.8884
4 E2U 0.8865
5 HDF 0.8834
6 AFQ 0.8817
7 E2X 0.8805
8 E89 0.8698
9 1WJ 0.8673
10 FZZ 0.8606
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GRH; Ligand: FMN; 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: 6grh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6GRH; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6grh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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