Receptor
PDB id Resolution Class Description Source Keywords
4ZZD 2.35 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF MULTIDRUG RESISTANCE REGULATOR LMRR BOU RIBOFLAVIN LACTOCOCCUS LACTIS SUBSP. CREMORIS MG1ORGANISM_TAXID: 416870 WINGED HELIX TURN HELIX TRANSCRIPTION REGULATOR MULTIDRUG INTRACELLULAR TRANSCRIPTION
Ref.: BINDING OF THE LACTOCOCCAL DRUG DEPENDENT TRANSCRIP REGULATOR LMRR TO ITS LIGANDS AND RESPONSIVE PROMOT REGIONS. PLOS ONE V. 10 35467 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RBF A:201;
 Valid;
 Atoms found MORE than expected: % Diff = 2;
 Kd = 0.25 uM
376.364 C17 H20 N4 O6 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3F8C 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF MULTIDRUG BINDING TRANSCRIPTIONAL REGUL COMPLEXED WITH HOECHST 33342 LACTOCOCCUS LACTIS SUBSP. CREMORIS WINGED HELIX TURN HELIX TRANSCRIPTION REGULATOR
Ref.: STRUCTURE OF THE TRANSCRIPTIONAL REGULATOR LMRR AND MECHANISM OF MULTIDRUG RECOGNITION. EMBO J. V. 28 156 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 3F8C Kd = 21 nM HT1 C27 H28 N6 O CCOc1ccc(c....
2 4ZZD Kd = 0.25 uM RBF C17 H20 N4 O6 Cc1cc2c(cc....
3 3F8F Kd = 236 nM DM1 C27 H29 N O10 C[C@H]1[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 3F8C Kd = 21 nM HT1 C27 H28 N6 O CCOc1ccc(c....
2 4ZZD Kd = 0.25 uM RBF C17 H20 N4 O6 Cc1cc2c(cc....
3 3F8F Kd = 236 nM DM1 C27 H29 N O10 C[C@H]1[C@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 3F8C Kd = 21 nM HT1 C27 H28 N6 O CCOc1ccc(c....
2 4ZZD Kd = 0.25 uM RBF C17 H20 N4 O6 Cc1cc2c(cc....
3 3F8F Kd = 236 nM DM1 C27 H29 N O10 C[C@H]1[C@....
4 5H20 - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RBF; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 RBF 1 1
2 FMN 0.75641 0.876712
3 RS3 0.74026 0.942029
4 DLZ 0.546667 0.885714
5 1VY 0.525641 0.871429
6 C3F 0.523256 0.816901
7 LFN 0.513889 0.712121
8 CF4 0.511364 0.805556
9 FAS 0.460938 0.790123
10 FAD 0.460938 0.790123
11 FAE 0.457364 0.780488
12 UBG 0.443609 0.780488
13 RLP 0.438202 0.833333
14 HDF 0.423913 0.871429
15 FO1 0.423913 0.871429
16 9O9 0.40404 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: RBF; Similar ligands found: 36
No: Ligand Similarity coefficient
1 FNR 0.9203
2 E2X 0.9078
3 5UU 0.9037
4 E2L 0.9035
5 E2F 0.9010
6 5DD 0.8959
7 5UV 0.8939
8 RDL 0.8932
9 GDW 0.8928
10 5UX 0.8928
11 1WK 0.8924
12 NE8 0.8911
13 C1L 0.8901
14 E2R 0.8854
15 9HJ 0.8814
16 AFQ 0.8785
17 2Q8 0.8780
18 3NG 0.8743
19 CQO 0.8734
20 NEZ 0.8714
21 FEF 0.8713
22 6FV 0.8707
23 O74 0.8690
24 7L6 0.8676
25 AEK 0.8642
26 74U 0.8634
27 FQW 0.8628
28 CRM 0.8617
29 AAQ 0.8607
30 8OW 0.8606
31 7AA 0.8603
32 Z80 0.8598
33 6FQ 0.8585
34 4X4 0.8569
35 7CK 0.8560
36 CRZ 0.8544
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3F8C; Ligand: HT1; 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: 3f8c.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3F8C; Ligand: HT1; 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: 3f8c.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback