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Receptor
PDB id Resolution Class Description Source Keywords
4S15 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ORPHAN NUCLEAR RECEPTOR RORALPHA LI BINDING DOMAIN IN COMPLEX WITH 4ALPHA-CABOXYL, 4BETA-METHYLZ YMOSTEROL (4ACD8) HOMO SAPIENS TRANSCRIPTION FACTOR TRANSCRIPTION
Ref.: IDENTIFICATION OF NATURAL ROR GAMMA LIGANDS THAT RE THE DEVELOPMENT OF LYMPHOID CELLS. CELL METAB V. 21 286 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4D8 A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
442.674 C29 H46 O3 C[C@H...
GOL B:602;
A:602;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4S15 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ORPHAN NUCLEAR RECEPTOR RORALPHA LI BINDING DOMAIN IN COMPLEX WITH 4ALPHA-CABOXYL, 4BETA-METHYLZ YMOSTEROL (4ACD8) HOMO SAPIENS TRANSCRIPTION FACTOR TRANSCRIPTION
Ref.: IDENTIFICATION OF NATURAL ROR GAMMA LIGANDS THAT RE THE DEVELOPMENT OF LYMPHOID CELLS. CELL METAB V. 21 286 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4S15 - 4D8 C29 H46 O3 C[C@H](CCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4S15 - 4D8 C29 H46 O3 C[C@H](CCC....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 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....
6 6G05 - EF5 C26 H22 N2 O4 S2 CCS(=O)(=O....
7 6G07 Kd = 35.5 nM EEZ C23 H23 Cl N2 O4 S CCS(=O)(=O....
8 6FZU ic50 = 216 uM EE8 C10 H12 Cl N O2 CCOc1ccc(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4D8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4D8 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4S15; Ligand: 4D8; Similar sites found with APoc: 114
This union binding pocket(no: 1) in the query (biounit: 4s15.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4V1F BQ1 None
2 6DIO CIT None
3 4WG0 CHD None
4 2YVE MBT 1.08108
5 5X3R 7Y3 1.46341
6 2YFB SIN 1.5625
7 4DE3 DN8 1.95312
8 4MRP GSH 2.34375
9 4DOO DAO 2.43902
10 3E2M E2M 2.7027
11 3O01 DXC 2.73438
12 6CEP OXM 2.73438
13 5NKB 8ZT 2.73438
14 5Z7B VNL 3.0303
15 2HHP FLC 3.125
16 3HP9 CF1 3.125
17 1SZO CAX 3.125
18 5VLQ ANP 3.125
19 5N26 CPT 3.2967
20 4G9E C4L 3.51562
21 5IUY BOG 3.51562
22 5I8F ML1 3.63636
23 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.90625
24 2HZL PYR 3.90625
25 3AQT RCO 4.4898
26 3NB0 G6P 4.6875
27 5HCN DAO 4.6875
28 1NF8 BOG 5.31401
29 3GFZ FMN 5.46875
30 1ECM TSA 5.50459
31 2GBB CIT 5.76923
32 3W54 RNB 5.85938
33 6FK6 DOK 5.85938
34 4RW3 PLM 5.96026
35 4RW3 SHV 5.96026
36 5Z3I ADE 6.25
37 3R9V DXC 6.64062
38 1EYQ NAR 6.75676
39 2QCX PF1 6.84411
40 2BHW NEX 6.89655
41 5YX4 HCC 6.89655
42 5XNA SHV 7.24638
43 3HY2 ATP 7.28155
44 1OBB MAL 7.8125
45 1DTL BEP 8.07453
46 1YMT DR9 8.13008
47 2WTN FER 8.36653
48 4G86 BNT 8.59375
49 3KP6 SAL 8.60927
50 1YRO UDP 9.7561
51 5HCV 60R 11.3281
52 2BCG GER 11.6505
53 3TDC 0EU 12.1094
54 5X80 SAL 12.5
55 2O3Z AI7 12.8906
56 5YF9 NIO 14.1593
57 3UP3 XCA 14.8148
58 5C9J DAO 16.0156
59 2QZT PLM 16.2162
60 5OCA 9QZ 18.254
61 4OGQ 7PH 19.5349
62 4QJR PIZ 20.4082
63 1ZDT PEF 26.556
64 2E2R 2OH 27.8689
65 2I0G I0G 28.125
66 1D1G MTX 28.5714
67 2BJ4 OHT 31.3492
68 2QE4 JJ3 33.0645
69 2QA8 GEN 33.5938
70 2QZO KN1 33.5938
71 1YUC EPH 33.7255
72 4M8E 29V 33.7662
73 4POJ 2VP 33.7662
74 1YOK P6L 33.9844
75 3UUD EST 34.2629
76 3UUA 0CZ 34.2629
77 3UU7 2OH 34.2629
78 1PZL MYR 35.0211
79 5UNJ RJW 35.102
80 3GZ9 D32 35.1562
81 5AAV GW5 35.3175
82 3FS1 MYR 36.087
83 1M13 HYF 36.7188
84 1NRL SRL 36.7188
85 3ET1 ET1 38.6719
86 3FEI CTM 38.6719
87 1DB1 VDX 39.0625
88 3KDU NKS 39.0625
89 1K7L 544 39.0625
90 3BEJ MUF 39.4958
91 3DCT 064 40
92 3OKI OKI 40.7725
93 4DK7 0KS 40.8907
94 5ICK FEZ 41.048
95 3RUU 37G 41.048
96 3IPQ 965 41.4062
97 2P4Y C03 41.6667
98 3T03 3T0 41.6667
99 1FM9 570 41.6667
100 1FM9 9CR 41.6667
101 2PRG BRL 41.6667
102 4HEE 14R 41.6667
103 6AD9 KK4 41.6667
104 3ET3 ET1 41.7969
105 2LBD REA 45.3125
106 3KMR EQN 45.7031
107 4OIV XX9 46.0177
108 3GYT DL4 46.1538
109 3BQD DAY 46.1538
110 1U3R 338 46.1538
111 1YYE 196 46.1538
112 4DM8 REA 47.2656
113 1FCZ 156 49.3617
114 1DKF BMS 49.7872
115 3H0A 9RA 50
116 3H0A D30 50
117 2A3I C0R 50
Pocket No.: 2; Query (leader) PDB : 4S15; Ligand: 4D8; Similar sites found with APoc: 29
This union binding pocket(no: 2) in the query (biounit: 4s15.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4AF5 CIT None
2 4UCC ZKW None
3 3KO0 TFP 1.9802
4 6BR8 PGV 2.77778
5 5CQG 55C 3.125
6 1TV5 N8E 3.51562
7 3RWP ABQ 3.53698
8 4YUS FMN 3.90625
9 2ZCQ B65 3.90625
10 4JMO JAF 4.5
11 5CXI 5TW 4.92611
12 2GU8 796 5.07812
13 4J4H NAI 5.07812
14 4J4H 1J1 5.07812
15 4LA7 A1O 5.07812
16 1MT1 AG2 6.19469
17 6BVL EBY 6.58683
18 5UGW GSH 7.42857
19 2C3Q GTX 7.69231
20 5TDF ADE 8.20312
21 3ANY 2A3 8.98438
22 1ZOY UQ1 10.1562
23 5H06 MAL 11.7188
24 2VDY HCY 13.2812
25 3RV5 DXC 13.4831
26 3B6C SDN 14.9573
27 3BKR PLM 16.6667
28 1XVB 3BR 18.8235
29 3B1M KRC 41.6667
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