Receptor
PDB id Resolution Class Description Source Keywords
5C4O 2.24 Å NON-ENZYME: SIGNAL_HORMONE IDENTIFICATION OF A NOVEL ALLOSTERIC BINDING SITE FOR RORGT HOMO SAPIENS ALLOSTERIC INHIBITOR TRANSCRIPTION-TRANSCRIPTION INHIBITOR
Ref.: IDENTIFICATION OF AN ALLOSTERIC BINDING SITE FOR RO INHIBITION. NAT COMMUN V. 6 8833 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4F1 A:601;
Valid;
none;
ic50 = 7 nM
444.79 C22 H12 Cl F3 N2 O3 c1ccc...
GOL A:602;
A:603;
A:604;
A:605;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:606;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IXK 2.35 Å NON-ENZYME: SIGNAL_HORMONE RORGAMMA IN COMPLEX WITH INVERSE AGONIST BIO399. HOMO SAPIENS RORGAMMA NUCLEAR HORMONE RECEPTOR INVERSE AGONIST AF2 HELIMMUNE SYSTEM
Ref.: STRUCTURAL DETERMINANT FOR INDUCING RORGAMMA SPECIF INVERSE AGONISM TRIGGERED BY A SYNTHETIC BENZOXAZIN LIGAND. BMC STRUCT.BIOL. V. 16 7 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4YPQ ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
2 5C4O ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
3 5NTQ ic50 = 33.8 nM 444 C17 H12 F9 N O3 S c1ccc(cc1)....
4 5IXK ic50 = 4.7 nM 6EW C23 H27 F3 N2 O4 S CCN1c2ccc(....
70% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 1NQ7 Ki = 0.16 uM ARL C23 H32 O2 CC(=C/C(=O....
2 4YMQ Kd = 1.6 uM ZBD C25 H29 F6 N3 O5 S C[C@H](CCO....
3 4WLB ic50 = 0.18 uM 3QQ C22 H31 F N4 O4 S2 CC(C)CN(Cc....
4 4QM0 - 39K C23 H27 N O4 S3 CC(C)CN(Cc....
5 5NTP ic50 = 0.7 nM 98E C25 H32 Cl N5 O2 Cc1c(cc(cc....
6 5G42 - 4TU C9 H9 Cl N2 O c1cc2c(cc1....
7 5VB7 Kd = 0.19 uM 921 C30 H35 N3 O2 CC(=CCN(c1....
8 4ZJW ic50 = 0.1 uM 4P1 C24 H19 Cl2 F N2 O2 CNC(=O)c1c....
9 5G45 Kd = 500 uM A7W C9 H8 N2 O c1cc2cc(cn....
10 5LWP ic50 = 120 nM 79U C24 H17 Cl F3 N3 O4 CN(C)C(=O)....
11 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
12 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
13 5C4S ic50 = 5.4 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
14 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
15 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
16 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
17 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
18 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
19 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
20 5C4T ic50 = 26.4 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
21 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
22 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
23 5C4U ic50 = 4.1 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
24 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
25 4YPQ ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
26 5C4O ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
27 5NTQ ic50 = 33.8 nM 444 C17 H12 F9 N O3 S c1ccc(cc1)....
28 5IXK ic50 = 4.7 nM 6EW C23 H27 F3 N2 O4 S CCN1c2ccc(....
50% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 1NQ7 Ki = 0.16 uM ARL C23 H32 O2 CC(=C/C(=O....
2 4YMQ Kd = 1.6 uM ZBD C25 H29 F6 N3 O5 S C[C@H](CCO....
3 4WLB ic50 = 0.18 uM 3QQ C22 H31 F N4 O4 S2 CC(C)CN(Cc....
4 4QM0 - 39K C23 H27 N O4 S3 CC(C)CN(Cc....
5 5NTP ic50 = 0.7 nM 98E C25 H32 Cl N5 O2 Cc1c(cc(cc....
6 5G42 - 4TU C9 H9 Cl N2 O c1cc2c(cc1....
7 5VB7 Kd = 0.19 uM 921 C30 H35 N3 O2 CC(=CCN(c1....
8 4ZJW ic50 = 0.1 uM 4P1 C24 H19 Cl2 F N2 O2 CNC(=O)c1c....
9 5G45 Kd = 500 uM A7W C9 H8 N2 O c1cc2cc(cn....
10 5LWP ic50 = 120 nM 79U C24 H17 Cl F3 N3 O4 CN(C)C(=O)....
11 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
12 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
13 5C4S ic50 = 5.4 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
14 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
15 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
16 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
17 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
18 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
19 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
20 5C4T ic50 = 26.4 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
21 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
22 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
23 5C4U ic50 = 4.1 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
24 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
25 1S0X - C3S C27 H46 O4 S CC(C)CCC[C....
26 1N83 - CLR C27 H46 O CC(C)CCC[C....
27 4YPQ ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
28 5C4O ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
29 5NTQ ic50 = 33.8 nM 444 C17 H12 F9 N O3 S c1ccc(cc1)....
30 5IXK ic50 = 4.7 nM 6EW C23 H27 F3 N2 O4 S CCN1c2ccc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4F1; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 4F1 1 1
2 4Y5 0.494737 1
3 4Y7 0.423077 0.842105
4 4Y6 0.413462 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IXK; Ligand: 6EW; Similar sites found: 75
This union binding pocket(no: 1) in the query (biounit: 5ixk.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EW9 5VC 0.03567 0.41926 1.31579
2 1SZO CAX 0.01366 0.41642 1.75439
3 3KYQ DPV 0.01781 0.40985 2.01005
4 4B7P 9UN 0.01929 0.40687 2.19298
5 3BKR PLM 0.01123 0.40339 2.38095
6 4RW3 TDA 0.04163 0.40916 3.07018
7 5JO1 6LM 0.005372 0.40361 3.07018
8 5IBE 69M 0.01634 0.40281 3.50877
9 3KP6 SAL 0.001422 0.46896 3.97351
10 1QV1 CZH 0.00695 0.40994 4.10256
11 2WR1 NAG 0.04341 0.41003 4.38596
12 3KDJ A8S 0.00404 0.40554 4.38596
13 4XNV BUR 0.03006 0.40516 4.38596
14 1B4N GUA 0.0214 0.40809 4.82456
15 2EG5 XTS 0.01239 0.40517 4.82456
16 5CSD ACD 0.01605 0.40516 5.03145
17 1A05 IPM 0.01237 0.42101 5.26316
18 4UBS DIF 0.005598 0.43997 5.70175
19 4MRP GSH 0.02686 0.41506 5.70175
20 1ZDT PEF 0.001522 0.43739 7.01754
21 4QJR PIZ 0.0017 0.4337 7.01754
22 2QE0 NAP 0.01031 0.41595 7.45614
23 1YMT DR9 0.002197 0.43193 9.21053
24 5OCA 9QZ 0.02827 0.40333 9.52381
25 3WFD AXO 0.006422 0.41746 9.85915
26 2WTN FER 0.01288 0.41257 10.5263
27 5D3U TRP 0.01614 0.41205 10.5263
28 5AAV GW5 0.003424 0.44872 12.2807
29 2QE4 JJ3 0.006893 0.43196 12.2807
30 3ZLR X0B 0.01461 0.40504 13.9241
31 5HCV 60R 0.00172 0.42456 23.2456
32 4M8E 29V 0.0003662 0.4571 23.6842
33 4POJ 2VP 0.0004381 0.45569 23.6842
34 1FBY REA 0.006087 0.40647 23.6842
35 1U3R 338 0.0003773 0.44548 24.1228
36 1YYE 196 0.0002805 0.44033 24.1228
37 2I0G I0G 0.005533 0.43564 24.1228
38 2BJ4 OHT 0.002207 0.41997 24.5614
39 2QZO KN1 0.001912 0.41938 24.5614
40 3UUD EST 0.001246 0.41627 24.5614
41 1HG4 LPP 0.005766 0.41209 26.7544
42 1G2N EPH 0.00166 0.4308 28.0303
43 1YOK P6L 0.0007444 0.46245 31.5789
44 4DK7 0KS 0.0006791 0.44583 31.5789
45 1YUC EPH 0.001735 0.43167 31.5789
46 5UNJ RJW 0.0006031 0.43045 31.5789
47 1ZDU P3A 0.0004745 0.41732 31.5789
48 3BEJ MUF 0.005487 0.40676 31.5789
49 1PZL MYR 0.002556 0.41045 32.0675
50 3FS1 MYR 0.001991 0.41183 33.0435
51 1DB1 VDX 0.0004155 0.46978 35.5263
52 5ICK FEZ 0.001549 0.43035 36.4035
53 3RUU 37G 0.0113 0.40063 36.4035
54 4OIV XX9 0.0002009 0.49204 36.7257
55 3KDU NKS 0.000323 0.49156 39.9123
56 2LBD REA 0.002104 0.42805 39.9123
57 1FCZ 156 0.001991 0.42739 39.9123
58 3ET1 ET1 0.001435 0.41947 39.9123
59 2P54 735 0.00613 0.40946 39.9123
60 3FEI CTM 0.005791 0.40741 39.9123
61 3B1M KRC 0.001188 0.43334 40.3509
62 3ET3 ET1 0.004129 0.40845 40.3509
63 3H0A 9RA 0.0002305 0.45736 41.6667
64 3G9E RO7 0.0009067 0.456 41.6667
65 1FM9 570 0.003508 0.42579 41.6667
66 1FM9 9CR 0.001727 0.42448 41.6667
67 3T03 3T0 0.001201 0.41748 41.6667
68 4HEE 14R 0.004129 0.40845 41.6667
69 2PRG BRL 0.002628 0.40826 41.6667
70 1M13 HYF 0.000557 0.46267 42.5439
71 1XAP TTB 0.003675 0.41059 48.2456
72 4DM8 REA 0.004978 0.40857 48.2456
73 1DKF OLA 0.00387 0.42482 49.1228
74 1DKF BMS 0.00307 0.40376 49.1228
75 3KMR EQN 0.004876 0.40167 49.1228
Pocket No.: 2; Query (leader) PDB : 5IXK; Ligand: 6EW; Similar sites found: 41
This union binding pocket(no: 2) in the query (biounit: 5ixk.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LNX URI 0.01707 0.4279 None
2 4MNS 2AX 0.007113 0.40242 None
3 2X1L MET 0.03333 0.4132 1.75439
4 3R9V DXC 0.008902 0.4432 2.19298
5 4V3I ASP LEU THR ARG PRO 0.03319 0.41183 2.63158
6 4LY9 1YY 0.0052 0.40692 2.63158
7 4LY9 S6P 0.006014 0.40354 2.63158
8 5B4B LP5 0.002053 0.40054 2.82258
9 2XXP DSL 0.00669 0.41651 4.0201
10 3KU0 ADE 0.01336 0.43202 4.38596
11 4LWU 20U 0.003309 0.4437 4.70588
12 3WYJ H78 0.004991 0.41918 4.82456
13 5V4R MGT 0.02703 0.41886 4.93827
14 3VSV XYP 0.03757 0.40263 5.26316
15 3BU1 HSM 0.00482 0.44809 5.40541
16 2IOR ADP 0.02877 0.41278 5.70175
17 5K53 STE 0.009623 0.40759 5.70175
18 2GMH UQ5 0.009488 0.40194 5.70175
19 2JHP GUN 0.007251 0.4344 6.14035
20 1MRH FMC 0.04263 0.40354 6.14035
21 4URN NOV 0.03432 0.40865 6.22222
22 4OAS 2SW 0.002209 0.45219 6.25
23 4J6C STR 0.0232 0.41365 6.57895
24 1GEG GLC 0.01545 0.41034 6.57895
25 3IX9 MTX 0.02178 0.40745 6.84211
26 1YP0 PEF 0.001615 0.43488 7.01754
27 1OPK MYR 0.0158 0.40403 7.45614
28 3BPX SAL 0.03496 0.40855 8.10811
29 1YRX FMN 0.02213 0.40033 8.26446
30 4YV5 SVR 0.02865 0.40706 9.83607
31 1PZ4 PLM 0.002497 0.44532 10.3448
32 4ELG 52J 0.00889 0.40315 11.4458
33 4XPL ACO 0.003244 0.43598 11.6564
34 3B6C SDN 0.0008588 0.49422 11.8421
35 1TMX HGX 0.01071 0.40253 12.7193
36 5KDX GAL TNR 0.03407 0.41233 14.4737
37 1TV5 N8E 0.00307 0.47248 15.7895
38 1TV5 A26 0.02657 0.40672 15.7895
39 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.01502 0.41939 16.1905
40 3GZ9 D32 0.0006255 0.40012 36.4035
41 1K7L 544 0.002858 0.41507 39.9123
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