Receptor
PDB id Resolution Class Description Source Keywords
5N7O 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ETHR2 IN COMPLEX WITH SMART-420 COMPOUND MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) REPRESSOR COMPLEX INHIBITOR TRANSCRIPTION
Ref.: STRUCTURAL ANALYSIS OF THE INTERACTION BETWEEN SPIROISOXAZOLINE SMART-420 AND THE MYCOBACTERIUM TUBERCULOSIS REPRESSOR ETHR2. BIOCHEM. BIOPHYS. RES. V. 487 403 2017 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
69Y B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
340.34 C17 H19 F3 N2 O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N7O 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ETHR2 IN COMPLEX WITH SMART-420 COMPOUND MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) REPRESSOR COMPLEX INHIBITOR TRANSCRIPTION
Ref.: STRUCTURAL ANALYSIS OF THE INTERACTION BETWEEN SPIROISOXAZOLINE SMART-420 AND THE MYCOBACTERIUM TUBERCULOSIS REPRESSOR ETHR2. BIOCHEM. BIOPHYS. RES. V. 487 403 2017 COMMUN.
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 5ICJ - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
2 5N7O - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 5ICJ - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
2 5N7O - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 5ICJ - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
2 5N7O - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 69Y; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 69Y 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N7O; Ligand: 69Y; Similar sites found: 51
This union binding pocket(no: 1) in the query (biounit: 5n7o.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CHR 4NC 0.01444 0.4131 None
2 1L0I PSR 0.01335 0.40871 None
3 3S0E EOL 0.01083 0.4004 None
4 4O4Z N2O 0.002644 0.42076 1.94805
5 4G8R 96P 0.01616 0.40848 2.26244
6 3FAX BGC GLC GLC 0.02912 0.40543 2.26244
7 4UCC ZKW 0.01996 0.40222 2.26244
8 3ZQE DXC 0.005651 0.43614 2.71493
9 5KOD IAC 0.008194 0.4196 2.71493
10 1RL4 BRR 0.02103 0.40257 2.71493
11 2Z9I GLY ALA THR VAL 0.006487 0.42568 3.16742
12 5KDX GAL TNR 0.01046 0.42254 3.16742
13 3NTD COA 0.008974 0.41787 3.16742
14 4IA6 EIC 0.02202 0.40602 3.16742
15 2WH8 II2 0.00762 0.42015 3.61991
16 1EI6 PPF 0.01424 0.41391 3.61991
17 2VDY HCY 0.02491 0.40072 3.61991
18 1A05 IPM 0.01715 0.40991 3.63128
19 3TDC 0EU 0.003277 0.44387 4.0724
20 1ZPD CIT 0.01311 0.41045 4.0724
21 5N1X 8HH 0.00001971 0.59313 4.23729
22 1XZ3 ICF 0.03079 0.40597 4.5977
23 1BRW URA 0.02522 0.40015 4.97738
24 3SP6 IL2 0.001689 0.42243 5.42986
25 5FPN KYD 0.01488 0.41964 5.88235
26 4ARE FLC 0.01395 0.41674 5.88235
27 4UMJ BFQ 0.01803 0.41206 5.88235
28 3KDU NKS 0.009733 0.42893 6.33484
29 5UC9 MYR 0.02331 0.40263 6.33484
30 5TWO 7MV 0.003494 0.40376 6.78733
31 4DO1 ANN 0.004657 0.437 7.23982
32 2BCG GER 0.01535 0.40511 7.23982
33 1Q19 SSC 0.02847 0.40022 7.23982
34 2P3I MNA 0.006057 0.40734 7.45342
35 1OW4 2AN 0.0128 0.40479 7.75194
36 4UY1 TJM 0.01538 0.40094 8.39695
37 4MGA 27L 0.02581 0.40428 9.04977
38 2YFB SIN 0.008549 0.40744 9.50226
39 5J32 IPM 0.02339 0.40238 9.50226
40 3HYW DCQ 0.02405 0.40197 9.95475
41 4COL DTP 0.004443 0.41409 12.2172
42 4JX1 CAM 0.01275 0.40066 12.2172
43 4V3I ASP LEU THR ARG PRO 0.02069 0.40654 12.6697
44 2PRG BRL 0.002852 0.41867 13.6364
45 3VVY ET 0.00082 0.40823 14.0271
46 3LSJ COA PLM 0.009457 0.40625 14.4796
47 4DNJ ANN 0.01233 0.41306 15.8371
48 4L77 CNL 0.004623 0.43596 16.2896
49 5CX6 CDP 0.0247 0.40237 18.0995
50 3AQT RCO 0.001755 0.45624 18.552
51 1T0S BML 0.0009921 0.47083 18.6047
Pocket No.: 2; Query (leader) PDB : 5N7O; Ligand: 69Y; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5n7o.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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