Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT B:204;
A:302;
A:301;
B:203;
A:303;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
46.025 C H2 O2 C(=O)...
F42 B:202;
B:201;
 Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.321;
Atoms found LESS than expected: % Diff = 0.17;
 Kd = 170 uM
773.593 C29 H36 N5 O18 P C[C@@...
EDO A:307;
A:308;
A:309;
A:306;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
PDO A:304;
A:305;
B:205;
B:206;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
76.094 C3 H8 O2 C(CO)...
NA B:207;
 Invalid;
 none;
 submit data
22.99 Na [Na+]
PGO A:310;
 Invalid;
 none;
 submit data
76.094 C3 H8 O2 C[C@@...
View in 3D viewer
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: F42; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 F42 1 1
2 6J4 1 1
3 QMD 0.634146 0.935897
4 HDF 0.508333 0.833333
5 FO1 0.508333 0.833333
6 9O9 0.431818 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: F42; 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 : 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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