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 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....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 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 181 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: 85
This union binding pocket(no: 1) in the query (biounit: 4ibf.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4B7P 9UN 0.008056 0.43852 None
2 4POJ 2VP 0.007413 0.41686 None
3 4I67 G G G RPC 0.007026 0.41311 None
4 4DXJ IPE 0.01424 0.41296 None
5 4DXJ 0M9 0.01332 0.41189 None
6 3B6C SDN 0.01317 0.40886 None
7 1TIQ COA 0.008731 0.40053 None
8 5V4R MGT 0.01174 0.41972 1.55039
9 2CB8 MYA 0.00799 0.42367 2.29885
10 1TV5 N8E 0.0008104 0.48791 2.32558
11 2BJ4 OHT 0.009108 0.40761 2.32558
12 4WZ8 3W7 0.03085 0.40644 2.32558
13 4OPC PGT 0.04666 0.42648 3.10078
14 1T27 PCW 0.01621 0.42054 3.10078
15 4HIA FMN 0.01466 0.41577 3.10078
16 2OBF F83 0.03143 0.40688 3.10078
17 1Y7P RIP 0.03051 0.40368 3.10078
18 5IF4 6AK 0.03308 0.40032 3.10078
19 1AUA BOG 0.009934 0.415 3.87597
20 4XB4 45D 0.008065 0.41352 3.87597
21 1XZ3 ICF 0.008133 0.41067 3.87597
22 4P6X HCY 0.01697 0.41041 3.87597
23 2J07 FAD 0.04972 0.4013 3.87597
24 4RW3 TDA 0.00713 0.43974 4.65116
25 4OYA 1VE 0.01358 0.43812 4.65116
26 2E2R 2OH 0.009559 0.42489 4.65116
27 2I0G I0G 0.02669 0.41528 4.65116
28 3QCP FAD 0.00985 0.41407 4.65116
29 3T6E UQ9 0.03011 0.40236 4.65116
30 3VRV YSD 0.01633 0.42465 5.42636
31 4XIZ LPP 0.01409 0.41435 5.42636
32 3E7S AT2 0.01743 0.41155 5.42636
33 3L0E G58 0.01447 0.4075 5.42636
34 4Y2H 49K 0.03574 0.40144 5.42636
35 5B4B LP5 0.006425 0.42713 6.20155
36 5OCA 9QZ 0.0118 0.40868 6.20155
37 5HGZ ACO 0.01257 0.40756 6.20155
38 3SQP 3J8 0.01222 0.41713 6.97674
39 2E9L PLM 0.01582 0.41626 6.97674
40 2E9L OLA 0.01658 0.41626 6.97674
41 2E9L BGC 0.01658 0.41626 6.97674
42 1YMT DR9 0.02147 0.40059 6.97674
43 1DKF BMS 0.005106 0.42281 7.75194
44 3KMZ EQO 0.007124 0.42221 7.75194
45 1EWF PC1 0.02287 0.4112 7.75194
46 3FAL LO2 0.006204 0.42919 8.52713
47 3FAL REA 0.00528 0.41039 8.52713
48 1CMC SAM 0.01824 0.40269 8.65385
49 3TDC 0EU 0.00003354 0.55057 9.30233
50 1NF8 BOG 0.001997 0.45996 9.30233
51 5APJ 76E 0.003628 0.43907 9.30233
52 3WYJ H78 0.02416 0.42561 9.30233
53 4ZOM 4Q3 0.03795 0.41913 9.30233
54 3RDE OYP 0.008637 0.41212 9.30233
55 2EVL GAL SPH EIC 0.008942 0.44118 10.0775
56 3KFC 61X 0.007906 0.42659 10.0775
57 2P1C GG3 0.01033 0.4172 10.0775
58 1NP7 FAD 0.0234 0.40004 10.0775
59 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.01163 0.41341 10.084
60 4QEK GLC 0.005758 0.42464 11.6279
61 2Z7I 742 0.0276 0.42432 11.6279
62 1M2Z BOG 0.0004687 0.47572 12.4031
63 3KDU NKS 0.007248 0.44258 12.4031
64 1FM9 9CR 0.005377 0.41821 12.4031
65 2HFP NSI 0.01251 0.40616 12.4031
66 3SCM LGN 0.03314 0.41328 13.1313
67 4ORM ORO 0.02511 0.42473 13.1783
68 4ORM 2V6 0.02511 0.42473 13.1783
69 4ORM FMN 0.02511 0.42473 13.1783
70 4MNS 2AX 0.02253 0.41752 13.1783
71 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.02554 0.41146 15
72 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.00218 0.45109 15.1515
73 5L2J 6UL 0.01576 0.43536 15.3061
74 5L2J 70E 0.01663 0.43536 15.3061
75 1GNI OLA 0.0133 0.47512 16.2791
76 4U63 FAD 0.01431 0.40908 16.2791
77 3SHZ 5CO 0.007921 0.41064 17.0543
78 4PJT 2YQ 0.004084 0.43795 18.6047
79 2DYR TGL 0.02395 0.40308 20.339
80 1N4H REA 0.001699 0.44515 21.7054
81 5HCY 60D 0.04013 0.40064 22.4806
82 1J78 VDY 0.0136 0.40367 23.2558
83 3L9R L9Q 0.02746 0.40125 23.2558
84 4ZBR DIF 0.009062 0.42371 26.3566
85 4ZBR NPS 0.008555 0.42371 26.3566
Pocket No.: 2; Query (leader) PDB : 4IBF; Ligand: 1D5; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 4ibf.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4URN NOV 0.02158 0.40057 2.32558
2 5AZC PGT 0.005076 0.46899 3.10078
3 1RL4 BL5 0.02211 0.41896 3.87597
4 4RW3 PLM 0.00362 0.45884 4.65116
5 3D9F FAD 0.04832 0.40336 5.42636
6 3N29 GOL 0.02196 0.41603 6.20155
7 1ZUI SKM 0.0293 0.40092 8.52713
8 3PFD FDA 0.03543 0.40072 9.30233
9 5U98 1KX 0.03404 0.41466 15.1515
10 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 0.01628 0.4186 23.2558
Feedback