Receptor
PDB id Resolution Class Description Source Keywords
6LAA 2.13 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FULL-LENGTH CYP116B46 FROM TEPIDIPHILUS THERMOPHILUS TEPIDIPHILUS THERMOPHILUS ANTIBIOTICS BIOSYNTHESIS HYDROLASE
Ref.: STRUCTURAL INSIGHT INTO THE ELECTRON TRANSFER PATHW SELF-SUFFICIENT P450 MONOOXYGENASE. NAT COMMUN V. 11 2676 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:800;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
EDO A:816;
A:812;
A:815;
A:817;
A:807;
A:805;
A:806;
A:813;
A:808;
A:809;
A:814;
A:810;
A:818;
A:819;
A:811;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
CO3 A:804;
 Invalid;
 none;
 submit data
60.009 C O3 C(=O)...
IMD A:803;
 Invalid;
 none;
 submit data
69.085 C3 H5 N2 c1c[n...
FES A:801;
 Part of Protein;
 none;
 submit data
175.82 Fe2 S2 S1[Fe...
FMN A:802;
 Valid;
 none;
 submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6LAA 2.13 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FULL-LENGTH CYP116B46 FROM TEPIDIPHILUS THERMOPHILUS TEPIDIPHILUS THERMOPHILUS ANTIBIOTICS BIOSYNTHESIS HYDROLASE
Ref.: STRUCTURAL INSIGHT INTO THE ELECTRON TRANSFER PATHW SELF-SUFFICIENT P450 MONOOXYGENASE. NAT COMMUN V. 11 2676 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6LAA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6LAA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6LAA - 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 : 6LAA; Ligand: FMN; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6laa.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5O0X FAD 20.2749
APoc FAQ
Feedback