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 257 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 222 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 185 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: 111
This union binding pocket(no: 1) in the query (biounit: 4d7m.bio1) has 51 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QLX RM4 0.004823 0.44392 None
2 3BY8 MLT 0.03305 0.40379 None
3 2XBP ATP 0.003351 0.40095 None
4 1XX4 BAM 0.008261 0.41857 1.38249
5 1N9L FMN 0.0006732 0.42631 1.83486
6 1I2L DCS 0.0004009 0.42982 1.84332
7 1MZV AMP 0.00784 0.40772 1.84332
8 4OB6 S2T 0.003911 0.40698 1.84332
9 3T31 DCQ 0.004529 0.40434 1.84332
10 3DGB MUC 0.0003603 0.45605 2.30415
11 3I0O SMI 0.003308 0.43889 2.30415
12 4E28 9MZ 0.008123 0.42706 2.30415
13 2NCD ADP 0.006357 0.42626 2.30415
14 3QV9 QV7 0.009201 0.41909 2.30415
15 4E28 0MZ 0.01953 0.40447 2.30415
16 3I0O ADP 0.01209 0.40008 2.30415
17 2F01 BTN 0.002972 0.41548 2.3622
18 2F01 BTQ 0.004079 0.41076 2.3622
19 1XE7 GUN 0.02057 0.42608 2.46305
20 1ZJ6 G3D 0.007909 0.40335 2.6738
21 2FR6 URI 0.0001226 0.45231 2.73973
22 4COQ SAN 0.000186 0.50255 2.76498
23 1EYE PMM 0.0006301 0.44653 2.76498
24 4CCO OGA 0.009629 0.41317 2.76498
25 3F3E LEU 0.0009364 0.40986 2.76498
26 1XIU REA 0.003552 0.40462 2.76498
27 3LTW HLZ 0.0301 0.40069 2.76498
28 4IXW IXW 0.01499 0.40043 2.76498
29 1YOA FMN 0.0455 0.42179 3.14465
30 1DR1 NAP 0.001468 0.40373 3.1746
31 1DR1 HBI 0.001468 0.40373 3.1746
32 2Z9V PXM 0.002256 0.44034 3.22581
33 1CKM GTP 0.00187 0.43821 3.22581
34 1DBT U5P 0.003265 0.40218 3.22581
35 3SHR CMP 0.01215 0.4 3.22581
36 3S9K CIT 0.001525 0.51873 3.38983
37 1QY1 PRZ 0.00007331 0.41276 3.44828
38 1SJW NGV 0.000906 0.43056 3.47222
39 3U7Y FLC 0.008246 0.46959 3.68664
40 1Z44 NPO 0.009615 0.46032 3.68664
41 4M5P 23W 0.004886 0.45068 3.68664
42 1WDA BAG 0.001114 0.44758 3.68664
43 4M5P MLA 0.01305 0.44406 3.68664
44 1F1V DHY 0.003897 0.42491 3.68664
45 1K6M AGS 0.0005234 0.42174 3.68664
46 1Z44 FMN 0.005458 0.40553 3.68664
47 1SS4 CIT 0.01093 0.49458 3.92157
48 1SS4 GSH 0.002919 0.49188 3.92157
49 1ULE GLA GAL NAG 0.01444 0.42728 4
50 2Q8H TF4 0.0005167 0.50878 4.14747
51 1I0Z OXM 0.003318 0.46713 4.14747
52 1Q11 TYE 0.004545 0.42724 4.14747
53 1C1L GAL BGC 0.001912 0.46311 4.37956
54 1H82 GZZ 0.0009689 0.42921 4.60829
55 1H82 FAD 0.0008247 0.42921 4.60829
56 1Y42 TYR 0.004778 0.42631 4.60829
57 3QDT A2G GAL 0.0008433 0.48849 4.8951
58 1NNU TCT 0.008503 0.40722 5
59 1NNU NAD 0.01164 0.40238 5
60 2QCX PF1 0.001168 0.45899 5.06912
61 3P3N AKG 0.002822 0.44823 5.06912
62 2WA4 069 0.001972 0.42707 5.06912
63 1V7R CIT 0.01394 0.44251 5.37634
64 3F81 STT 0.02709 0.41985 5.46448
65 1O9U ADZ 0.004309 0.46126 5.52995
66 3NFZ 3NF 0.003127 0.4192 5.52995
67 3ZPG 5GP 0.01087 0.44048 5.99078
68 2R5T ANP 0.0009473 0.41313 5.99078
69 3RF4 FUN 0.01682 0.40269 6.03448
70 1V6A TRE 0.01549 0.40898 6.62651
71 4IAE 1DX 0.002912 0.40807 6.87831
72 4F8L GAL 0.006147 0.47132 6.89655
73 2V5E SCR 0.0009582 0.50524 6.93069
74 1RKD ADP 0.0008692 0.40448 7.11974
75 1RKD RIB 0.0008692 0.40448 7.11974
76 1RZM E4P 0.0007427 0.48269 7.37327
77 1RZM PEP 0.0004416 0.47082 7.37327
78 1SQ5 PAU 0.005536 0.42355 7.37327
79 4Q0A 4OA 0.001222 0.4172 7.37327
80 1SQ5 ADP 0.007269 0.40479 7.37327
81 4K30 NLG 0.004706 0.42659 7.5
82 1MXI SAH 0.00149 0.41417 7.5
83 2PR5 FMN 0.002478 0.4064 7.57576
84 2Q37 3AL 0.009106 0.4193 7.73481
85 2J07 FAD 0.0003731 0.43445 7.8341
86 2J07 HDF 0.0003731 0.43445 7.8341
87 3CF6 SP1 0.002442 0.41458 7.8341
88 3MAG 3MA 0.02792 0.42611 8.29493
89 4OYA 1VE 0.01122 0.40953 8.29493
90 1UF5 CDT 0.001224 0.44038 8.75576
91 5OCA 9QZ 0.03263 0.43321 8.75576
92 4FFS BIG 0.001084 0.40398 8.75576
93 4L7I SAM 0.004678 0.40029 8.75576
94 3UEC ALA ARG TPO LYS 0.0088 0.43144 8.90411
95 4JWX 1N4 0.006133 0.42163 9.21659
96 3I8P 840 0.003628 0.40819 10.1382
97 4RJK PYR 0.03216 0.40987 10.5991
98 3KMT SAH 0.0002402 0.4573 10.9244
99 1H0C AOA 0.03221 0.40433 11.0599
100 3KJQ B94 0.003378 0.41788 11.5854
101 2F2U M77 0.006185 0.4119 11.9816
102 2E1A MSE 0.01441 0.40114 12
103 4KCT PYR 0.006531 0.41554 13.3641
104 3DER ALA LYS 0.002568 0.40218 13.3641
105 1T0S BML 0.0004823 0.50051 15.1163
106 2XDQ MGX 0.00374 0.46444 15.2074
107 4F4S EFO 0.01257 0.40817 15.7895
108 1BTN I3P 0.02172 0.44126 16.9811
109 2YPO PHE 0.0001454 0.42508 25.3456
110 1TUV VK3 0.0005003 0.5095 26.3158
111 3R35 4CO 0.0009212 0.40232 29.8013
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