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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 291 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 247 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 209 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: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 69Y 1 1
2 GH5 0.418605 0.78125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N7O; Ligand: 69Y; Similar sites found with APoc: 146
This union binding pocket(no: 1) in the query (biounit: 5n7o.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1HBK MYR None
2 4RJD TFP None
3 4WGF HX2 None
4 6CS9 PIO None
5 5CHR 4NC None
6 1HBK COA None
7 3KO0 TFP None
8 1L0I PSR None
9 5NNT DPV None
10 1FK5 OLA None
11 1ZEI CRS None
12 3S0E EOL None
13 3NJQ NJQ 1.5544
14 1VPV PLM 1.80995
15 1MGP PLM 1.80995
16 4O4Z N2O 1.94805
17 2ALG DAO 2.17391
18 2ALG HP6 2.17391
19 1ZED PNP 2.26244
20 4G8R 96P 2.26244
21 3FAX BGC GLC GLC 2.26244
22 2CDC XYS 2.26244
23 4UCC ZKW 2.26244
24 5KAU RHQ 2.42424
25 3E3U NVC 2.53807
26 2YYJ 4HP 2.71493
27 3ZQE DXC 2.71493
28 4OB6 S2T 2.71493
29 5KOD IAC 2.71493
30 6AP8 BNY 2.71493
31 4G86 BNT 2.71493
32 1RL4 BRR 2.71493
33 2Z9I GLY ALA THR VAL 3.16742
34 5KDX GAL TNR 3.16742
35 2XCG XCG 3.16742
36 3NTD COA 3.16742
37 3NTA COA 3.16742
38 4ZAC 4LU 3.16742
39 4IA6 EIC 3.16742
40 3NT6 COA 3.16742
41 4FL3 ANP 3.16742
42 5TUX ECH 3.16742
43 2AX9 BHM 3.51562
44 4OIV XX9 3.53982
45 5NM7 GLY 3.61991
46 2WH8 II2 3.61991
47 3RMK BML 3.61991
48 1EI6 PPF 3.61991
49 5WIU AQD 3.61991
50 2VDY HCY 3.61991
51 6AP6 TLF 3.61991
52 1A05 IPM 3.63128
53 3TDC 0EU 4.0724
54 3AI3 SOE 4.0724
55 6MVU K4V 4.0724
56 3ICS COA 4.0724
57 5OSW DIU 4.0724
58 5HGR 45D 4.0724
59 1ZPD CIT 4.0724
60 1FX8 BOG 4.0724
61 2D5X L35 4.10959
62 5N1X 8HH 4.23729
63 5CSD ACD 4.40252
64 2HZL PYR 4.52489
65 4ZBR NPS 4.52489
66 4ZBR DIF 4.52489
67 3R9C ECL 4.52489
68 1J78 OLA 4.52489
69 1XZ3 ICF 4.5977
70 2R40 EPH 4.97738
71 2ZCQ B65 4.97738
72 4ASJ N6A 4.97738
73 5LX9 OLB 4.97738
74 1BRW URA 4.97738
75 2OI9 GLN LEU SER PRO PHE PRO PHE ASP LEU 5.30973
76 3SP6 IL2 5.42986
77 4IPN 1FT 5.42986
78 4J4H NAI 5.42986
79 4J4H 1J1 5.42986
80 1XX4 BAM 5.88235
81 5FPN KYD 5.88235
82 4ARE FLC 5.88235
83 4UMJ BFQ 5.88235
84 4MRP GSH 5.88235
85 3B6C SDN 5.88235
86 3B9Z CO2 6.33484
87 3KDU NKS 6.33484
88 5UC9 MYR 6.33484
89 5IXK 6EW 6.57895
90 1RDT 570 6.78733
91 5TWO 7MV 6.78733
92 1XVB BHL 6.78733
93 4DO1 ANN 7.23982
94 5NTW 98N 7.23982
95 2BCG GER 7.23982
96 1Q19 SSC 7.23982
97 2P3I MNA 7.45342
98 5LWY OLB 7.56302
99 2UW1 GVM 7.69231
100 2RAB FAD 7.69231
101 6BLD DXJ 7.69231
102 2BHW NEX 7.69231
103 5C1M OLC 7.69231
104 1OW4 2AN 7.75194
105 6H8S FSZ 8.1448
106 1PZO CBT 8.1448
107 1T27 PCW 8.59729
108 1DTL BEP 8.69565
109 5MZI FYK 9.04977
110 4MGA 27L 9.04977
111 6CB2 OLC 9.50226
112 2YFB SIN 9.50226
113 2FHK MFN 9.50226
114 5J32 IPM 9.50226
115 3BRE C2E 9.50226
116 4GPS CIT 9.92908
117 2OBD PCW 9.95475
118 3HYW DCQ 9.95475
119 4CDN FO1 10.4072
120 5JKG 6LF 10.4072
121 4COL DTP 12.2172
122 4JX1 CAM 12.2172
123 1MT1 AG2 12.3894
124 4V3I ASP LEU THR ARG PRO 12.6697
125 2XMY CDK 12.6697
126 3PPM JG1 13.5747
127 2PRG BRL 13.6364
128 5Z84 CHD 13.6986
129 5ZCO CHD 13.6986
130 5W97 CHD 13.6986
131 5ZCO PGV 13.6986
132 5Z84 PGV 13.6986
133 2DYS TGL 13.6986
134 3VVY ET 14.0271
135 5LOF 70R 14.4796
136 1XON PIL 14.4796
137 3LSJ COA PLM 14.4796
138 3VZS NAP 15.8371
139 4DNJ ANN 15.8371
140 3VZS CAA 15.8371
141 4L77 CNL 16.2896
142 2Y69 CHD 17.1053
143 5CX6 CDP 18.0995
144 3AQT RCO 18.552
145 1T0S BML 18.6047
146 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 19.457
Pocket No.: 2; Query (leader) PDB : 5N7O; Ligand: 69Y; Similar sites found with APoc: 64
This union binding pocket(no: 2) in the query (biounit: 5n7o.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1NBU PH2 None
2 2RKN LP3 None
3 5WKR NAR None
4 4F4S EFO None
5 3R9V DXC 0.904977
6 3LN0 52B 1.35747
7 3WUR O4B 1.75439
8 1UVC STE 2.1978
9 3O01 DXC 2.26244
10 4DJA DLZ 2.26244
11 4DJA FAD 2.26244
12 3W5N RAM 2.26244
13 1J6X MET 2.5
14 2R00 OEG 2.71493
15 6GBV FMN 2.73973
16 5WUU 7UU 2.8777
17 6ADI 9UO 3.16742
18 4IAE 1DX 3.1746
19 1M2Z BOG 3.61991
20 5IUY BOG 3.61991
21 2GN2 C5P 3.61991
22 1YKD CMP 3.61991
23 5A8E XTK 3.61991
24 3RET SAL 3.9604
25 3RET PYR 3.9604
26 5UGW GSH 4
27 2A1L PCW 4.0724
28 5WRE 7TL 4.0724
29 2Z9V PXM 4.0724
30 4R38 RBF 4.52489
31 2Z6D FMN 4.61538
32 3T50 FMN 4.6875
33 2J07 HDF 5.42986
34 2J07 FAD 5.42986
35 4DS8 A8S 5.42986
36 4UBS DIF 5.42986
37 4WVO 3UZ 5.42986
38 1LVK MNT BEF 6.33484
39 4DXJ 0M9 6.33484
40 1T9D FAD 6.33484
41 1SR7 MOF 6.33484
42 1K7L 544 6.33484
43 3CH6 NAP 6.78733
44 3CH6 311 6.78733
45 3G4Q MCH 6.84932
46 5NTP 98E 7.23982
47 4QBK 3NZ 7.23982
48 4BXF AKG 7.23982
49 3BJC WAN 7.69231
50 4LHD GLY 7.69231
51 5U97 PIT 8.1448
52 6F3N ADN 9.04977
53 6F3N NAD 9.04977
54 2ZJ1 NAD 9.04977
55 2ZJ1 ARJ 9.04977
56 3KMZ EQO 9.04977
57 2RHQ GAX 9.50226
58 2C3Q GTX 10.4072
59 3HP9 CF1 11.3122
60 4OGQ 1O2 11.3122
61 5OCA 9QZ 11.7647
62 3WFD AXO 12.2172
63 5ZM0 FAD 12.6697
64 1JAY F42 15.8371
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