Receptor
PDB id Resolution Class Description Source Keywords
5NTW 1.64 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURAL STATES OF RORGT: X-RAY ELUCIDATION OF MOLECULAR M AND BINDING INTERACTIONS FOR NATURAL AND SYNTHETIC COMPOUND HOMO SAPIENS NUCLEAR HORMONE RECEPTOR LIGAND-BINDING DOMAIN INVERSE AGOSIGNALING PROTEIN
Ref.: STRUCTURAL STATES OF ROR GAMMA T: X-RAY ELUCIDATION MOLECULAR MECHANISMS AND BINDING INTERACTIONS FOR N AND SYNTHETIC COMPOUNDS. CHEMMEDCHEM V. 12 1014 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
98N D:601;
C:601;
A:601;
B:601;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.6 nM
552.652 C27 H35 F3 N4 O3 S CCS(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NTW 1.64 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURAL STATES OF RORGT: X-RAY ELUCIDATION OF MOLECULAR M AND BINDING INTERACTIONS FOR NATURAL AND SYNTHETIC COMPOUND HOMO SAPIENS NUCLEAR HORMONE RECEPTOR LIGAND-BINDING DOMAIN INVERSE AGOSIGNALING PROTEIN
Ref.: STRUCTURAL STATES OF ROR GAMMA T: X-RAY ELUCIDATION MOLECULAR MECHANISMS AND BINDING INTERACTIONS FOR N AND SYNTHETIC COMPOUNDS. CHEMMEDCHEM V. 12 1014 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 5NTN - 98H C30 H46 O3 C[C@H](CC/....
2 5NTW ic50 = 0.6 nM 98N C27 H35 F3 N4 O3 S CCS(=O)(=O....
3 5NU1 ic50 = 1 nM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
4 5NTI - C3S C27 H46 O4 S CC(C)CCC[C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 5NTN - 98H C30 H46 O3 C[C@H](CC/....
2 5NTW ic50 = 0.6 nM 98N C27 H35 F3 N4 O3 S CCS(=O)(=O....
3 5NU1 ic50 = 1 nM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
4 5NTI - C3S C27 H46 O4 S CC(C)CCC[C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 4S15 - 4D8 C29 H46 O3 C[C@H](CCC....
2 5NTN - 98H C30 H46 O3 C[C@H](CC/....
3 5NTW ic50 = 0.6 nM 98N C27 H35 F3 N4 O3 S CCS(=O)(=O....
4 5NU1 ic50 = 1 nM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
5 5NTI - C3S C27 H46 O4 S CC(C)CCC[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 98N; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 98N 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NTW; Ligand: 98N; Similar sites found: 93
This union binding pocket(no: 1) in the query (biounit: 5ntw.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1C9H RAP 0.02163 0.41827 None
2 4RW3 TDA 0.02378 0.41006 None
3 4WG0 CHD 0.03832 0.40301 None
4 4RJD TFP 0.03356 0.40213 None
5 5EW9 5VC 0.03399 0.4007 0.77821
6 4DOO DAO 0.01695 0.40807 0.97561
7 1N13 AG2 0.03702 0.40701 1.76991
8 4DW4 U5P 0.02387 0.41598 1.79641
9 3R9V DXC 0.02371 0.41903 1.94553
10 1WKM MET 0.02712 0.41248 1.94553
11 3KYQ DPV 0.02121 0.41874 2.01005
12 5CHR 4NC 0.02178 0.42155 2.18978
13 1YC4 43P 0.01194 0.41922 2.33463
14 2C91 TLA 0.03098 0.41526 2.72374
15 3G3N TC8 0.0367 0.40631 2.72374
16 1U25 IHS 0.03056 0.40379 2.72374
17 2JHP GUN 0.02361 0.42158 3.11284
18 4J6C STR 0.03443 0.40743 3.11284
19 2YOO K2B 0.004784 0.42325 3.89105
20 1J78 OLA 0.001405 0.45586 4.28016
21 1J78 VDY 0.02951 0.407 4.28016
22 2GBB CIT 0.008577 0.43496 4.48718
23 4C1M NIH 0.03912 0.40338 4.66926
24 4XCP PLM 0.01235 0.42767 4.70588
25 5V4R MGT 0.009022 0.45028 4.93827
26 4MRP GSH 0.0127 0.44039 5.05837
27 5K53 STE 0.01058 0.40451 5.05837
28 3ETG GWD 0.006968 0.42293 5.83658
29 2IDO TMP 0.03112 0.41152 5.91398
30 2F99 AKV 0.01083 0.41044 6.53595
31 1ZDT PEF 0.0005787 0.41967 6.639
32 4O1Z MXM 0.009315 0.40393 7.393
33 5UGW GSH 0.01083 0.44273 7.42857
34 3BPX SAL 0.03772 0.40553 7.43243
35 1QY8 RDI 0.01023 0.41504 7.43494
36 5KOD IAC 0.01547 0.43107 7.7821
37 1A05 IPM 0.04036 0.40652 8.17121
38 5GQX GLC GLC GLC 0.01166 0.41265 8.56031
39 3VSV XYP 0.0364 0.40221 8.56031
40 1YP0 PEF 0.002029 0.42928 8.78661
41 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.03641 0.40872 8.94942
42 3P9T TCL 0.01744 0.41488 9.13242
43 5N1X 8HH 0.000004854 0.47256 9.32203
44 5OCA 9QZ 0.007789 0.46438 9.52381
45 5XNA SHV 0.03696 0.40922 11.5942
46 4WOE 3S5 0.03512 0.40941 12.0623
47 3KP6 SAL 0.02355 0.41961 12.5828
48 3S0E EOL 0.02221 0.40236 13.4454
49 4ONT SIA GAL BGC 0.03538 0.4029 14.7287
50 2HJ9 AI2 0.02316 0.41902 15
51 2VWA PTY 0.02939 0.40921 15
52 5IKR ID8 0.02517 0.40313 15
53 4A7W GTP 0.01041 0.44392 15.8333
54 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.02559 0.40639 16.1905
55 2CB8 MYA 0.02581 0.41764 17.2414
56 5HCV 60R 0.0004244 0.46642 20.6226
57 1FBY REA 0.0009053 0.44062 22.5941
58 1U3R 338 0.0002764 0.48399 22.8216
59 4M8E 29V 0.00007836 0.48946 23.3766
60 4POJ 2VP 0.00008933 0.48266 23.3766
61 1ECM TSA 0.02173 0.41396 25.6881
62 1G2N EPH 0.006877 0.40377 27.6515
63 1YRO UDP 0.03197 0.41263 30
64 1ZDU P3A 0.005164 0.40335 30.2041
65 5UNJ RJW 0.0004855 0.47748 30.6122
66 1DB1 VDX 0.00001378 0.47805 31.9066
67 1PZL MYR 0.001716 0.44742 32.4895
68 4OEV OXL 0.01203 0.43233 35
69 3GZ9 D32 0.00006121 0.43024 35.0195
70 3BEJ MUF 0.002698 0.424 37.8151
71 3DCT 064 0.002506 0.41902 38.2979
72 3KDU NKS 0.0002527 0.46272 38.5214
73 3FEI CTM 0.001159 0.43614 38.5214
74 1K7L 544 0.005624 0.40186 38.5214
75 4DK7 0KS 0.001058 0.45288 39.6761
76 5ICK FEZ 0.001274 0.44924 40.1747
77 3RUU 37G 0.001779 0.40582 40.1747
78 3G9E RO7 0.00002611 0.48466 40.4669
79 2PRG BRL 0.0008064 0.46254 40.4669
80 3B1M KRC 0.005748 0.41307 40.4669
81 2HFP NSI 0.007267 0.40277 40.4669
82 1M13 HYF 0.0006589 0.42838 41.2451
83 1FM9 9CR 0.0001839 0.4825 41.6342
84 4HEE 14R 0.004051 0.42302 41.6342
85 3UUD EST 0.0002967 0.49281 45
86 2QZO KN1 0.0003563 0.47423 45
87 2BJ4 OHT 0.0004173 0.46675 45
88 3UU7 2OH 0.003057 0.46353 45
89 3UUA 0CZ 0.00225 0.45988 45
90 1TV5 N8E 0.01529 0.42991 45
91 2XN5 FUN 0.0102 0.42671 45
92 2QE4 JJ3 0.003522 0.4195 45
93 1FCZ 156 0.005724 0.40711 49.7872
Pocket No.: 2; Query (leader) PDB : 5NTW; Ligand: 98N; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 5ntw.bio4) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4O79 ASC 0.005425 0.43224 0.869565
2 2I6U NVA 0.0391 0.40081 1.16732
3 5I8G 69E 0.03188 0.40155 2.72374
4 5G61 FNY 0.01199 0.40121 3.89105
5 3X27 TRP 0.03364 0.40033 3.89105
6 1IZO PAM 0.02803 0.40445 5.05837
7 1N9L FMN 0.01181 0.40152 5.50459
8 3TDC 0EU 0.02909 0.40604 6.22568
9 3T50 FMN 0.01256 0.40031 6.25
10 3ZJQ NCA 0.0336 0.40143 7.17949
11 3OBT SLB 0.01939 0.42281 9.72763
12 3T03 3T0 0.0004354 0.40502 40.4669
13 3H0A D30 0.00289 0.40638 41.6342
Pocket No.: 3; Query (leader) PDB : 5NTW; Ligand: 98N; Similar sites found: 16
This union binding pocket(no: 3) in the query (biounit: 5ntw.bio3) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3P48 DUP 0.02677 0.40059 None
2 5H06 MAL 0.04456 0.40004 2.72374
3 5FQK 6NT 0.04058 0.40416 3.11284
4 3HP9 CF1 0.04403 0.40244 4.28016
5 3U1T MLI 0.04249 0.40123 4.28016
6 5DKK FMN 0.01148 0.40474 4.82759
7 4RQL SNE 0.02418 0.41032 7.00389
8 4V3I ASP LEU THR ARG PRO 0.04833 0.40251 15
9 1YOK P6L 0.005214 0.40158 28.7938
10 2P54 735 0.003804 0.40735 38.5214
11 3ET1 ET1 0.0003203 0.40425 38.5214
12 3ET3 ET1 0.000348 0.41066 40.4669
13 2P4Y C03 0.00003302 0.40546 40.4669
14 1FM9 570 0.001833 0.40756 41.6342
15 3H0A 9RA 0.0003233 0.40639 41.6342
16 3KMR EQN 0.006342 0.41639 47.8599
Pocket No.: 4; Query (leader) PDB : 5NTW; Ligand: 98N; Similar sites found: 26
This union binding pocket(no: 4) in the query (biounit: 5ntw.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2V57 PRL 0.02922 0.4158 None
2 4FLP JQ1 0.04074 0.40565 None
3 2QES ADE 0.03552 0.40663 2.33463
4 2APC UDM 0.01028 0.4063 2.33463
5 4DS8 A8S 0.01662 0.40969 2.72374
6 5J32 IPM 0.0319 0.41262 3.50195
7 4OR7 25U 0.02431 0.4087 3.63636
8 5B25 4QJ 0.01844 0.40748 3.89105
9 3KU0 ADE 0.03768 0.40617 3.98406
10 3ER9 3AT 0.01874 0.40377 4.28016
11 3U3U EAH 0.01322 0.40446 4.29185
12 3ZCB ATP 0.014 0.41331 4.54545
13 3DBX PLM 0.02816 0.40186 6.06061
14 2W9S TOP 0.03597 0.4084 6.21118
15 3TL1 JRO 0.03557 0.4078 6.28931
16 1SBR VIB 0.04947 0.40002 6.5
17 4OKD GLC GLC GLC 0.033 0.41082 6.61479
18 3SE5 ANP 0.01453 0.40904 7.393
19 1K12 FUC 0.01358 0.42216 8.22785
20 4YSX E23 0.02698 0.41429 9.57447
21 3WFD AXO 0.02757 0.40818 15.493
22 3NMV PYV 0.01864 0.40389 25
23 3OKI OKI 0.006054 0.41657 38.6266
24 4OIV XX9 0.0001953 0.41583 40.708
25 5A86 D7E 0.02029 0.4167 41.2451
26 1TV5 A26 0.02017 0.41285 45
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