Receptor
PDB id Resolution Class Description Source Keywords
1Y30 2.2 Å EC: 1.-.-.- X-RAY CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PYRIDO PHOSPHATE OXIDASE COMPLEXED WITH FLAVIN MONONUCLEOTIDE AT 2R ESOLUTION MYCOBACTERIUM TUBERCULOSIS FLAVIN MONONUCLEOTIDE STRUCTURAL GENOMICS PSI PROTEIN STRINITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC OXIDO
Ref.: STRUCTURES OF MYCOBACTERIUM TUBERCULOSISPYRIDOXINE 5'-PHOSPHATE OXIDASE AND ITS COMPLEXES WITH FLAVIN MONONUCLEOTIDE AND PYRIDOXAL 5'-PHOSPHATE. ACTA CRYSTALLOGR.,SECT.D V. 61 1492 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:301;
 Valid;
 none;
 submit data
456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QVB 2.3 Å EC: 1.-.-.- MYCOBACTERIUM TUBERCULOSIS PROTEIN RV1155 IN COMPLEX WITH CO F420 MYCOBACTERIUM TUBERCULOSIS OXIDOREDUCTASE
Ref.: MOLECULAR INSIGHTS INTO THE BINDING OF COENZYME F42 CONSERVED PROTEIN RV1155 FROM MYCOBACTERIUM TUBERCU PROTEIN SCI. V. 24 729 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 1Y30 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2AQ6 - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 4QVB Kd = 170 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 1Y30 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2AQ6 - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 4QVB Kd = 170 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 1Y30 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2AQ6 - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 4QVB Kd = 170 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
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 : 4QVB; Ligand: F42; 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: 4qvb.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QVB; Ligand: F42; 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: 4qvb.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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