Receptor
PDB id Resolution Class Description Source Keywords
4D7M 1.55 Å NON-ENZYME: TRANSCRIPT_TRANSLATE TETR(D) IN COMPLEX WITH ANHYDROTETRACYCLINE AND MAGNESIUM ESCHERICHIA COLI TRANSCRIPTION ANTIBIOTIC RESISTANCE TETR
Ref.: TETRACYCLINE REPRESSOR ALLOSTERY DOES NOT DEPEND ON DIVALENT METAL RECOGNITION. BIOCHEMISTRY V. 53 7990 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:223;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
TDC A:222;
Valid;
none;
Ka = 980000000000 M^-1
426.419 C22 H22 N2 O7 Cc1c2...
SO4 A:301;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
CL A:305;
A:304;
A:302;
A:303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4D7M 1.55 Å NON-ENZYME: TRANSCRIPT_TRANSLATE TETR(D) IN COMPLEX WITH ANHYDROTETRACYCLINE AND MAGNESIUM ESCHERICHIA COLI TRANSCRIPTION ANTIBIOTIC RESISTANCE TETR
Ref.: TETRACYCLINE REPRESSOR ALLOSTERY DOES NOT DEPEND ON DIVALENT METAL RECOGNITION. BIOCHEMISTRY V. 53 7990 2014
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 1ORK Kd = 1.56 nM ATC C25 H30 N4 O8 CN(C)CC(=O....
2 5FKK - TDC C22 H22 N2 O7 Cc1c2cccc(....
3 2TCT Ka ~ 10000000 M^-1 CTC C22 H23 Cl N2 O8 C[C@]1(c2c....
4 5FKN - TDC C22 H22 N2 O7 Cc1c2cccc(....
5 2VKV Ka = 45000000 M^-1 TDC C22 H22 N2 O7 Cc1c2cccc(....
6 2X9D - ITC C22 H23 Cl N2 O8 C[C@@]1(c2....
7 4D7M Ka = 980000000000 M^-1 TDC C22 H22 N2 O7 Cc1c2cccc(....
8 5FKO - TDC C22 H22 N2 O7 Cc1c2cccc(....
9 2FJ1 - CTC C22 H23 Cl N2 O8 C[C@]1(c2c....
10 5FKL - TDC C22 H22 N2 O7 Cc1c2cccc(....
11 2XB5 - I7T C21 H21 I N2 O7 CN(C)[C@H]....
12 2TRT - TAC C22 H24 N2 O8 C[C@]1(c2c....
13 4D7N Ka = 23000000 M^-1 TDC C22 H22 N2 O7 Cc1c2cccc(....
14 5FKM - TDC C22 H22 N2 O7 Cc1c2cccc(....
15 2VKE - TAC C22 H24 N2 O8 C[C@]1(c2c....
16 2O7O - DXT C22 H24 N2 O8 C[C@H]1c2c....
17 3FK7 Kd = 0.75 nM 4DM C20 H17 N O7 Cc1c2cccc(....
18 2X6O - 2TC C22 H21 Cl N2 O7 C[C@@]1(c2....
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 : 4D7M; 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: 1) in the query (biounit: 4d7m.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4D7M; 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: 4d7m.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
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