-->
Receptor
PDB id Resolution Class Description Source Keywords
2VPR 2.49 Å NON-ENZYME: TRANSCRIPT_TRANSLATE TET REPRESSOR CLASS H IN COMPLEX WITH 5A,6- ANHYDROTETRACYCLINE-MG PASTEURELLA MULTOCIDA TRANSCRIPTION METAL-BINDING ANTIBIOTIC RESISTANCE TRANSCRREGULATOR TRANSCRIPTION REGULATION DNA-BINDING
Ref.: TET REPRESSOR INDUCTION BY TETRACYCLINE: A MOLECULA DYNAMICS, CONTINUUM ELECTROSTATICS, AND CRYSTALLOGR STUDY J.MOL.BIOL. V. 378 896 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1207;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
SO4 A:1208;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
TDC A:1206;
Valid;
none;
submit data
426.419 C22 H22 N2 O7 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VPR 2.49 Å NON-ENZYME: TRANSCRIPT_TRANSLATE TET REPRESSOR CLASS H IN COMPLEX WITH 5A,6- ANHYDROTETRACYCLINE-MG PASTEURELLA MULTOCIDA TRANSCRIPTION METAL-BINDING ANTIBIOTIC RESISTANCE TRANSCRREGULATOR TRANSCRIPTION REGULATION DNA-BINDING
Ref.: TET REPRESSOR INDUCTION BY TETRACYCLINE: A MOLECULA DYNAMICS, CONTINUUM ELECTROSTATICS, AND CRYSTALLOGR STUDY J.MOL.BIOL. V. 378 896 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 2VPR - TDC C22 H22 N2 O7 Cc1c2cccc(....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2VPR - TDC C22 H22 N2 O7 Cc1c2cccc(....
2 1ORK Kd = 1.56 nM ATC C25 H30 N4 O8 CN(C)CC(=O....
3 5FKK - TDC C22 H22 N2 O7 Cc1c2cccc(....
4 2TCT Ka ~ 10000000 M^-1 CTC C22 H23 Cl N2 O8 C[C@]1(c2c....
5 5FKN - TDC C22 H22 N2 O7 Cc1c2cccc(....
6 2VKV Ka = 45000000 M^-1 TDC C22 H22 N2 O7 Cc1c2cccc(....
7 2X9D - ITC C22 H23 Cl N2 O8 C[C@@]1(c2....
8 4D7M Ka = 980000000000 M^-1 TDC C22 H22 N2 O7 Cc1c2cccc(....
9 5FKO - TDC C22 H22 N2 O7 Cc1c2cccc(....
10 2FJ1 - CTC C22 H23 Cl N2 O8 C[C@]1(c2c....
11 5FKL - TDC C22 H22 N2 O7 Cc1c2cccc(....
12 2XB5 - I7T C21 H21 I N2 O7 CN(C)[C@H]....
13 2TRT - TAC C22 H24 N2 O8 C[C@]1(c2c....
14 4D7N Ka = 23000000 M^-1 TDC C22 H22 N2 O7 Cc1c2cccc(....
15 5FKM - TDC C22 H22 N2 O7 Cc1c2cccc(....
16 2VKE - TAC C22 H24 N2 O8 C[C@]1(c2c....
17 2O7O - DXT C22 H24 N2 O8 C[C@H]1c2c....
18 3FK7 Kd = 0.75 nM 4DM C20 H17 N O7 Cc1c2cccc(....
19 2X6O - 2TC C22 H21 Cl N2 O7 C[C@@]1(c2....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2VPR - TDC C22 H22 N2 O7 Cc1c2cccc(....
2 1ORK Kd = 1.56 nM ATC C25 H30 N4 O8 CN(C)CC(=O....
3 5FKK - TDC C22 H22 N2 O7 Cc1c2cccc(....
4 2TCT Ka ~ 10000000 M^-1 CTC C22 H23 Cl N2 O8 C[C@]1(c2c....
5 5FKN - TDC C22 H22 N2 O7 Cc1c2cccc(....
6 2VKV Ka = 45000000 M^-1 TDC C22 H22 N2 O7 Cc1c2cccc(....
7 2X9D - ITC C22 H23 Cl N2 O8 C[C@@]1(c2....
8 4D7M Ka = 980000000000 M^-1 TDC C22 H22 N2 O7 Cc1c2cccc(....
9 5FKO - TDC C22 H22 N2 O7 Cc1c2cccc(....
10 2FJ1 - CTC C22 H23 Cl N2 O8 C[C@]1(c2c....
11 5FKL - TDC C22 H22 N2 O7 Cc1c2cccc(....
12 2XB5 - I7T C21 H21 I N2 O7 CN(C)[C@H]....
13 2TRT - TAC C22 H24 N2 O8 C[C@]1(c2c....
14 4D7N Ka = 23000000 M^-1 TDC C22 H22 N2 O7 Cc1c2cccc(....
15 5FKM - TDC C22 H22 N2 O7 Cc1c2cccc(....
16 2VKE - TAC C22 H24 N2 O8 C[C@]1(c2c....
17 2O7O - DXT C22 H24 N2 O8 C[C@H]1c2c....
18 3FK7 Kd = 0.75 nM 4DM C20 H17 N O7 Cc1c2cccc(....
19 2X6O - 2TC C22 H21 Cl N2 O7 C[C@@]1(c2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TDC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TDC 1 1
2 4DM 0.581395 0.762712
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VPR; Ligand: TDC; Similar sites found with APoc: 27
This union binding pocket(no: 1) in the query (biounit: 2vpr.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2QLX RM4 None
2 2JBM SRT 1.93237
3 4OIV XX9 2.89855
4 3DCT 064 2.89855
5 6DIO CIT 3.38164
6 2YN4 39J 3.38164
7 1X8D RNS 3.84615
8 4O08 PO6 3.86473
9 2EAE FUL 3.86473
10 5K8P 6R8 4.83092
11 4LY9 1YY 4.83092
12 3NB0 G6P 5.31401
13 5LX9 OLB 5.7971
14 3B99 U51 6.28019
15 6CB2 OLC 6.76329
16 4TV1 36M 6.76329
17 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 7.72947
18 3RDE OYP 7.72947
19 3WGT FAD 8.21256
20 3WGT QSC 8.21256
21 3KO0 TFP 11.8812
22 6BVL EBY 12.5749
23 6BVK EAV 12.5749
24 6BVI EC4 12.5749
25 6BVM EBV 12.5749
26 6BVJ EAS 12.5749
27 3F3E LEU 14.4928
Pocket No.: 2; Query (leader) PDB : 2VPR; Ligand: TDC; 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: 2vpr.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback