-->
Receptor
PDB id Resolution Class Description Source Keywords
5KWW 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF INHIBITOR JNJ-53718678 IN COMPLEX WITH RSV F GLYCOPROTEIN HUMAN RESPIRATORY SYNCYTIAL VIRUS, HUMIMMUNODEFICIENCY VIRUS 1 CLASS I VIRAL FUSION PROTEIN RESPIRATORY SYNCYTIAL VIRUS VPROTEIN FUSION INHIBITOR VIRAL PROTEIN-INHIBITOR COMPLEX
Ref.: THERAPEUTIC EFFICACY OF A RESPIRATORY SYNCYTIAL VIR INHIBITOR. NAT COMMUN V. 8 167 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 F:611;
F:604;
F:609;
F:608;
F:610;
F:606;
F:603;
F:607;
F:612;
F:605;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
NAG F:601;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
6YA F:613;
Valid;
none;
Kd = 7.4 nM
500.922 C21 H20 Cl F3 N4 O3 S CS(=O...
NHE F:602;
Invalid;
none;
submit data
207.29 C8 H17 N O3 S C1CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KWW 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF INHIBITOR JNJ-53718678 IN COMPLEX WITH RSV F GLYCOPROTEIN HUMAN RESPIRATORY SYNCYTIAL VIRUS, HUMIMMUNODEFICIENCY VIRUS 1 CLASS I VIRAL FUSION PROTEIN RESPIRATORY SYNCYTIAL VIRUS VPROTEIN FUSION INHIBITOR VIRAL PROTEIN-INHIBITOR COMPLEX
Ref.: THERAPEUTIC EFFICACY OF A RESPIRATORY SYNCYTIAL VIR INHIBITOR. NAT COMMUN V. 8 167 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5EA4 Kd = 7.8 nM 5NM C21 H22 Br N5 O3 S CS(=O)(=O)....
2 5KWW Kd = 7.4 nM 6YA C21 H20 Cl F3 N4 O3 S CS(=O)(=O)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5EA4 Kd = 7.8 nM 5NM C21 H22 Br N5 O3 S CS(=O)(=O)....
2 5KWW Kd = 7.4 nM 6YA C21 H20 Cl F3 N4 O3 S CS(=O)(=O)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5EA4 Kd = 7.8 nM 5NM C21 H22 Br N5 O3 S CS(=O)(=O)....
2 5KWW Kd = 7.4 nM 6YA C21 H20 Cl F3 N4 O3 S CS(=O)(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6YA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6YA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KWW; Ligand: 6YA; Similar sites found with APoc: 86
This union binding pocket(no: 1) in the query (biounit: 5kww.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 5X5U NAD 0.990099
2 1EZ0 NAP 1.37255
3 4NS3 NAD 1.40845
4 1IID NHM 1.4218
5 4J7H TLO 1.4862
6 4J7H TRH 1.4862
7 4GID 0GH 1.54639
8 1UKW FAD 1.58311
9 5UXH GFB 1.63488
10 4NV7 COA 1.92308
11 3IVM ZPR 1.93662
12 4L9I 8PR 1.98413
13 1K0E TRP 1.98676
14 1T90 NAD 2.05761
15 3PE2 E1B 2.07715
16 2VL1 GLY GLY 2.1097
17 2RCU BUJ 2.14395
18 3OV6 MK0 2.267
19 3NKS ACJ 2.30608
20 2XCG XCG 2.30769
21 1VA6 P2S 2.3166
22 1VA6 ADP 2.3166
23 3ZNR NU9 2.36407
24 3DR4 G4M 2.55754
25 5WQP NAP 2.5641
26 1I1Q TRP 2.60417
27 1T36 U 2.64085
28 2I7N ACO 2.77778
29 5FM0 WAQ 2.8169
30 6MVU K4V 2.8169
31 4A0M NAD 2.82258
32 4I3V NAD 2.86885
33 3RHJ NAP 2.90135
34 2GU8 796 2.96736
35 4B9E FAH 2.99003
36 5JWI ARG GLU 2.99296
37 1CTU ZEB 3.06122
38 5N5S NAP 3.1068
39 2O4C NAD 3.15789
40 4YUW 4JU 3.28947
41 4YUW S4M 3.28947
42 5XVG 8FX 3.41297
43 1QK3 5GP 3.43348
44 4OE4 NAD 3.44828
45 2BJK NAD 3.68217
46 5O98 NAP 3.87324
47 4MOB ADP 3.91566
48 3PFD FDA 4.07125
49 2YC5 6BC 4.38596
50 1G8K MGD 4.51128
51 5LDQ NAP 4.51977
52 5IVE 6E8 4.84848
53 1LSH PLD 5.01567
54 2AZ5 307 5.40541
55 4PXL NAD 5.41586
56 1MZC BNE 5.49199
57 1MZC FPP 5.49199
58 5EW9 5VC 5.53506
59 3HV8 C2E 5.59701
60 4XQC NAD 5.68421
61 5TVF CGQ 5.88235
62 5TZO 7V7 6.38298
63 4J4H NAI 6.56371
64 2WME NAP 6.93878
65 1S3K FUC GAL NDG FUC 7.30594
66 5FLJ QUE 7.52688
67 5IOK ACE GLN THR ALA ARG KCR SER THR 8.4507
68 4A1O JLN 8.60421
69 1Y0G 8PP 8.90052
70 1V3S ATP 9.48276
71 3G08 FEE 10.101
72 4U9W COA 10.1449
73 1I7M CG 10.4478
74 3DZ6 M8E 10.4478
75 5FUI APY 10.6061
76 1UYY BGC BGC 11.4504
77 2W3O TYR ALA GLY SEP TPO ASP GLU ASN 11.5044
78 1MFG GLU TYR LEU GLY LEU ASP VAL PRO VAL 11.5789
79 1CFV E3G 12.3894
80 2WLG SOP 13.9535
81 3IWD M2T 14.5161
82 4WO4 JLS 15
83 5WL1 CUY 15.1515
84 5WL1 D3D 15.1515
85 5U98 1KX 15.1515
86 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 28.2895
Pocket No.: 2; Query (leader) PDB : 5KWW; Ligand: 6YA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5kww.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5KWW; Ligand: 6YA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5kww.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback