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Receptor
PDB id Resolution Class Description Source Keywords
4IBF 2.29 Å EC: 7.-.-.- EBOLA VIRUS VP35 BOUND TO SMALL MOLECULE EBOLA VIRUS STRUCTURAL GENOMICS NIAID NATIONAL INSTITUTE OF ALLERGY ANINFECTIOUS DISEASES CENTER FOR STRUCTURAL GENOMICS OF INFEDISEASES CSGID INTERFERON INHIBITOR DOMAIN TRANSCRIPTIONTRANSCRIPTION INHIBITOR COMPLEX
Ref.: IN SILICO DERIVED SMALL MOLECULES BIND THE FILOVIRU PROTEIN AND INHIBIT ITS POLYMERASE COFACTOR ACTIVIT J.MOL.BIOL. V. 426 2045 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1D5 A:401;
B:401;
Valid;
Valid;
none;
none;
Kd = 36.8 uM
538.819 C21 H13 Br Cl N O5 S2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IBF 2.29 Å EC: 7.-.-.- EBOLA VIRUS VP35 BOUND TO SMALL MOLECULE EBOLA VIRUS STRUCTURAL GENOMICS NIAID NATIONAL INSTITUTE OF ALLERGY ANINFECTIOUS DISEASES CENTER FOR STRUCTURAL GENOMICS OF INFEDISEASES CSGID INTERFERON INHIBITOR DOMAIN TRANSCRIPTIONTRANSCRIPTION INHIBITOR COMPLEX
Ref.: IN SILICO DERIVED SMALL MOLECULES BIND THE FILOVIRU PROTEIN AND INHIBIT ITS POLYMERASE COFACTOR ACTIVIT J.MOL.BIOL. V. 426 2045 2014
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 4IBG Kd = 108 uM 1D6 C27 H20 Cl N O7 Cc1cccc(c1....
2 4IBD Kd = 214.6 uM 1DL C23 H16 Br N O5 S Cc1ccc(cc1....
3 4IBF Kd = 36.8 uM 1D5 C21 H13 Br Cl N O5 S2 c1cc(ccc1C....
4 4IBE Kd = 70.6 uM 11Y C22 H13 Br Cl N O5 S c1ccc(cc1)....
5 4IBB Kd = 270.7 uM 1DK C26 H23 N O5 S Cc1cc(c(cc....
6 4IBK Kd = 50.4 uM 1DE C23 H13 Cl2 N O7 S c1cc(cc(c1....
7 4IBJ Kd = 47 uM 1D9 C26 H15 F6 N O5 c1cc(cc(c1....
8 4IBC Kd ~ 1049 uM 12G C25 H17 Cl2 N O5 c1ccc(c(c1....
9 4IBI Kd = 73 uM 1D8 C26 H15 Cl F3 N O7 c1cc(cc(c1....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4IBG Kd = 108 uM 1D6 C27 H20 Cl N O7 Cc1cccc(c1....
2 4IBD Kd = 214.6 uM 1DL C23 H16 Br N O5 S Cc1ccc(cc1....
3 4IBF Kd = 36.8 uM 1D5 C21 H13 Br Cl N O5 S2 c1cc(ccc1C....
4 4IBE Kd = 70.6 uM 11Y C22 H13 Br Cl N O5 S c1ccc(cc1)....
5 4IBB Kd = 270.7 uM 1DK C26 H23 N O5 S Cc1cc(c(cc....
6 4IBK Kd = 50.4 uM 1DE C23 H13 Cl2 N O7 S c1cc(cc(c1....
7 4IBJ Kd = 47 uM 1D9 C26 H15 F6 N O5 c1cc(cc(c1....
8 4IBC Kd ~ 1049 uM 12G C25 H17 Cl2 N O5 c1ccc(c(c1....
9 4IBI Kd = 73 uM 1D8 C26 H15 Cl F3 N O7 c1cc(cc(c1....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 4IBG Kd = 108 uM 1D6 C27 H20 Cl N O7 Cc1cccc(c1....
2 4IBD Kd = 214.6 uM 1DL C23 H16 Br N O5 S Cc1ccc(cc1....
3 4IBF Kd = 36.8 uM 1D5 C21 H13 Br Cl N O5 S2 c1cc(ccc1C....
4 4IBE Kd = 70.6 uM 11Y C22 H13 Br Cl N O5 S c1ccc(cc1)....
5 4IBB Kd = 270.7 uM 1DK C26 H23 N O5 S Cc1cc(c(cc....
6 4IBK Kd = 50.4 uM 1DE C23 H13 Cl2 N O7 S c1cc(cc(c1....
7 4IBJ Kd = 47 uM 1D9 C26 H15 F6 N O5 c1cc(cc(c1....
8 4IBC Kd ~ 1049 uM 12G C25 H17 Cl2 N O5 c1ccc(c(c1....
9 4IBI Kd = 73 uM 1D8 C26 H15 Cl F3 N O7 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1D5; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 1D5 1 1
2 11Y 0.459184 0.913793
3 1DL 0.443299 0.881356
4 1DK 0.43299 0.85
5 12G 0.421053 0.87931
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IBF; Ligand: 1D5; Similar sites found with APoc: 230
This union binding pocket(no: 1) in the query (biounit: 4ibf.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1HBK MYR None
2 1DTL BEP None
3 4DE3 DN8 None
4 4V1F BQ1 None
5 4B7P 9UN None
6 5DEY 59T None
7 3KPE TM3 None
8 3KP6 SAL None
9 2ALG DAO None
10 4POJ 2VP None
11 4M8E 29V None
12 5XJ7 87O None
13 4QC6 30N None
14 4I67 G G G RPC None
15 4DXJ IPE None
16 4DXJ 0M9 None
17 2FHE GSH None
18 5F1R 42O None
19 3B6C SDN None
20 3WDM ADN None
21 1YC4 43P None
22 4WG0 CHD None
23 2BW7 ECS None
24 5TVI MYR None
25 1V0C KNC None
26 1V0C ACO None
27 4G31 0WH None
28 5UC4 83S None
29 2YI0 YI0 None
30 1TIQ COA None
31 6MDE MEV None
32 5V4R MGT 1.55039
33 5BQI GSH 1.55039
34 5BQI 4UL 1.55039
35 4AFH L0B 1.55039
36 2CB8 MYA 2.29885
37 1TV5 N8E 2.32558
38 2QE4 JJ3 2.32558
39 4MGA 27L 2.32558
40 5AAV GW5 2.32558
41 4TV1 36M 2.32558
42 2BJ4 OHT 2.32558
43 4WZ8 3W7 2.32558
44 2WOR 2AN 3
45 1HK8 DGT 3.10078
46 5AZC PGT 3.10078
47 2GJ5 VD3 3.10078
48 5OLK DTP 3.10078
49 4OPC PGT 3.10078
50 1T27 PCW 3.10078
51 2OBF SAH 3.10078
52 3ETG NDP 3.10078
53 3ETG GLU 3.10078
54 2OBF F83 3.10078
55 1SR7 MOF 3.10078
56 6FS0 E4W 3.10078
57 4COL DTP 3.10078
58 1Y7P RIP 3.10078
59 3E85 BSU 3.10078
60 5IF4 6AK 3.10078
61 5LOF 70R 3.10078
62 3GWN FAD 3.50877
63 1RV1 IMZ 3.52941
64 5N26 CPT 3.87597
65 4LPG 1MV 3.87597
66 4V3I ASP LEU THR ARG PRO 3.87597
67 5YJF SAH 3.87597
68 5YJF 8WO 3.87597
69 1ZED PNP 3.87597
70 1AUA BOG 3.87597
71 3SFI 3SF 3.87597
72 4XB4 45D 3.87597
73 6ARJ BW4 3.87597
74 4P6X HCY 3.87597
75 6ARJ SAH 3.87597
76 2J07 FAD 3.87597
77 2J07 HDF 3.87597
78 3EYK EYK 4.65116
79 4LY9 1YY 4.65116
80 4LY9 S6P 4.65116
81 4RW3 TDA 4.65116
82 4OYA 1VE 4.65116
83 2E2R 2OH 4.65116
84 3IPQ 965 4.65116
85 3BRE C2E 4.65116
86 4XU6 TDA 4.65116
87 3NB0 G6P 4.65116
88 2I0G I0G 4.65116
89 3QCP FAD 4.65116
90 3WR7 COA 4.65116
91 1UKW FAD 4.65116
92 3T6E UQ9 4.65116
93 2H7C COA 4.65116
94 2RH1 CLR 4.65116
95 2YLD CMO 4.72441
96 3AI3 SOE 5.42636
97 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.42636
98 2BHW NEX 5.42636
99 2FXU BID 5.42636
100 3VRV YSD 5.42636
101 1MJT ITU 5.42636
102 3E7S AT2 5.42636
103 1M5B BN1 5.42636
104 4XIZ LPP 5.42636
105 3G5N PB2 5.42636
106 3L0E G58 5.42636
107 1ZDT PEF 5.42636
108 6GNO XDI 5.42636
109 4Y30 49L 5.42636
110 4Y30 SAH 5.42636
111 3D9F FAD 5.42636
112 3VHZ L2P GLC MAN SGA 5.42636
113 5EW9 5VC 6.20155
114 5J6A P46 6.20155
115 5B4B LP5 6.20155
116 5OCA 9QZ 6.20155
117 5HGZ ACO 6.20155
118 2VBQ BSJ 6.20155
119 5C1M OLC 6.97674
120 5L2R MLA 6.97674
121 3BJC WAN 6.97674
122 2BCG GER 6.97674
123 3SQP 3J8 6.97674
124 2E9L BGC 6.97674
125 2E9L OLA 6.97674
126 2E9L PLM 6.97674
127 6DIO CIT 6.97674
128 1YMT DR9 6.97674
129 2GWH PCI 7.75194
130 1R6N 434 7.75194
131 1DKF BMS 7.75194
132 3LN0 52B 7.75194
133 1XX4 BAM 7.75194
134 1EWF PC1 7.75194
135 5ECP ATP 7.75194
136 3KMZ EQO 7.75194
137 2YC5 6BC 7.75194
138 3FAL LO2 8.52713
139 5LX9 OLB 8.52713
140 4ZVV NAD 8.52713
141 4ZVV GN0 8.52713
142 5FPN KYD 8.52713
143 3T58 FAD 8.52713
144 3FAL REA 8.52713
145 1CMC SAM 8.65385
146 1NU4 MLA 9.27835
147 3TDC 0EU 9.30233
148 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 9.30233
149 1NF8 BOG 9.30233
150 4PGK Y69 9.30233
151 6ESN BWE 9.30233
152 5NI5 8YB 9.30233
153 5NTW 98N 9.30233
154 5IXK 6EW 9.30233
155 5U97 PIT 9.30233
156 3WYJ H78 9.30233
157 1T0S BML 9.30233
158 3RDE OYP 9.30233
159 2JJK R15 9.30233
160 3FXU TSU 9.30233
161 6CB2 OLC 10.0775
162 4G86 BNT 10.0775
163 2EVL GAL SPH EIC 10.0775
164 3KFC 61X 10.0775
165 5B25 4QJ 10.0775
166 2P1C GG3 10.0775
167 3LLI FAD 10.0775
168 5YJI SAH 10.0775
169 5YJI 8WO 10.0775
170 1NP7 FAD 10.0775
171 5LWY OLB 10.2804
172 6BR8 PGV 11.6279
173 6BR8 6OU 11.6279
174 2Z7I 742 11.6279
175 4QEK GLC 11.6279
176 6BR9 PGV 11.6279
177 4OGQ 7PH 12.4031
178 1M2Z BOG 12.4031
179 3KDU NKS 12.4031
180 4OGQ UMQ 12.4031
181 1K7L 544 12.4031
182 1FM9 9CR 12.4031
183 6GMN F4E 12.4031
184 2HFP NSI 12.4031
185 2P4Y C03 12.4031
186 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 13
187 3SCM LGN 13.1313
188 3QUZ QUV 13.1313
189 4ORM ORO 13.1783
190 4ORM FMN 13.1783
191 4ORM 2V6 13.1783
192 4MNS 2AX 13.1783
193 1ELI PYC 13.9535
194 2V5E SCR 13.9535
195 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 14.2857
196 4WGF HX2 14.7287
197 2JC9 ADN 14.7287
198 5CKS GAL 14.7287
199 1UCD U5P 14.7287
200 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 15
201 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 15
202 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 15
203 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 15
204 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 15
205 5WL1 CUY 15.1515
206 5WL1 D3D 15.1515
207 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 15.1515
208 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 15.1515
209 5U98 1KX 15.1515
210 5C9J DAO 15.1515
211 5W7B MYR 15.5039
212 1GNI OLA 16.2791
213 4U63 FAD 16.2791
214 5IUY BOG 17.0543
215 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 17.0543
216 3SHZ 5CO 17.0543
217 4PJT 2YQ 18.6047
218 5Z84 PGV 20.339
219 5ZCO PGV 20.339
220 2DYR TGL 20.339
221 2DYS TGL 20.339
222 1N4H REA 21.7054
223 1N1G BCP 21.7054
224 5OSW DIU 23.2558
225 1J78 VDY 23.2558
226 3L9R L9Q 23.2558
227 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 23.4694
228 1NQ7 ARL 24.031
229 4ZBR NPS 26.3566
230 4ZBR DIF 26.3566
Pocket No.: 2; Query (leader) PDB : 4IBF; Ligand: 1D5; Similar sites found with APoc: 30
This union binding pocket(no: 2) in the query (biounit: 4ibf.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZQE DXC None
2 3GWL FAD None
3 4WHZ 3NL 2.32558
4 4L1F FAD 2.32558
5 4URN NOV 2.32558
6 4WT2 3UD 2.85714
7 1XZ3 ICF 3.87597
8 1RL4 BL5 3.87597
9 4RW3 PLM 4.65116
10 4CQE CQE 4.65116
11 5NM7 GLY 4.65116
12 5IH1 GDP 4.65116
13 5IH1 6BQ 4.65116
14 3D9F N6C 5.42636
15 3N29 GOL 6.20155
16 1UDY FAD 6.97674
17 3DJL FAD 6.97674
18 1EGD FAD 6.97674
19 1FX8 BOG 6.97674
20 1ZUI SKM 8.52713
21 3PFD FDA 9.30233
22 5Y02 HBX 10.2804
23 6CS8 F9Y 10.8527
24 1LEK GLU GLN TYR LYS PHE TYR SER VAL 13.1313
25 5IM3 DTP 13.9535
26 1JBU BEN 14.2857
27 5Z84 TGL 20.339
28 5ZCO TGL 20.339
29 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 23.2558
30 2HHP FLC 31.7829
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