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Receptor
PDB id Resolution Class Description Source Keywords
1NRL 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE HUMAN PXR-LBD IN COMPLEX WITH AN SRC-1 COACTIVATOR PEPTIDE AND SR12813 HOMO SAPIENS NUCLEAR RECEPTOR COACTIVATOR PXR XENOBIOTIC SRC-1 LIGAND BINDING DOMAIN TRANSCRIPTION
Ref.: COACTIVATOR BINDING PROMOTES THE SPECIFIC INTERACTION BETWEEN LIGAND AND THE PREGNANE X RECEPTOR J.MOL.BIOL. V. 331 815 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SRL A:1;
B:2;
Valid;
Valid;
none;
none;
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504.534 C24 H42 O7 P2 CCOP(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NRL 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE HUMAN PXR-LBD IN COMPLEX WITH AN SRC-1 COACTIVATOR PEPTIDE AND SR12813 HOMO SAPIENS NUCLEAR RECEPTOR COACTIVATOR PXR XENOBIOTIC SRC-1 LIGAND BINDING DOMAIN TRANSCRIPTION
Ref.: COACTIVATOR BINDING PROMOTES THE SPECIFIC INTERACTION BETWEEN LIGAND AND THE PREGNANE X RECEPTOR J.MOL.BIOL. V. 331 815 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 1NRL - SRL C24 H42 O7 P2 CCOP(=O)(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 1NRL - SRL C24 H42 O7 P2 CCOP(=O)(C....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 4G1Z - 0VP C31 H40 O4 CCCc1cc(cc....
2 4RUJ - VDX C27 H44 O3 C[C@H](CCC....
3 5NKY - 91W C28 H44 O4 C[C@@H]([C....
4 6FOD ic50 = 0.00000001 M E05 C26 H38 O3 CC/C(=CC=C....
5 6FO8 ic50 = 0.00000001 M DZT C30 H46 O3 CCCCCC/C(=....
6 5OW9 - AYT C27 H44 O2 CC(C)CCC[C....
7 5E7V ic50 = 2.9 nM M7E C26 H37 B10 O2 B1234B567B....
8 5OW7 - AYK C26 H41 N O3 CC(C)NC(=O....
9 5OWD - B0B C27 H42 O2 CC(=CCC[C@....
10 2HC4 - VDX C27 H44 O3 C[C@H](CCC....
11 4G2H - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
12 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
13 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
14 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
15 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
16 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
17 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
18 5A86 - D7E C18 H17 Cl F3 N3 O2 S CCn1c2cc(c....
19 1NRL - SRL C24 H42 O7 P2 CCOP(=O)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SRL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SRL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NRL; Ligand: SRL; Similar sites found with APoc: 159
This union binding pocket(no: 1) in the query (biounit: 1nrl.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5N1X 8HH None
2 3KPE TM3 None
3 2YLD CMO None
4 5NM7 GLY 1.50376
5 1OFZ FUL 1.60256
6 5MBC FMN 2.21519
7 1XZ3 ICF 2.29885
8 2JHP GUN 2.53165
9 3Q8G PEE 2.53165
10 4MA6 28E 2.54777
11 3GXO MQA 2.71003
12 3W54 RNB 2.8481
13 1J78 OLA 3.16456
14 3D9F FAD 3.16456
15 3D9F N6C 3.16456
16 6BR9 PGV 3.16456
17 2P1C GG3 3.16456
18 5IM3 DTP 3.16456
19 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.40136
20 4DE3 DN8 3.42205
21 2BHW NEX 3.44828
22 4UBS DIF 3.48101
23 3LN0 52B 3.48101
24 2E3N 6CM 3.52941
25 5DCH 1YO 3.64583
26 5V4R MGT 3.7037
27 5BVT PAM 3.73134
28 1OA7 CBI 3.73832
29 1EWF PC1 3.79747
30 3B6C SDN 3.84615
31 4M73 SAH 3.85757
32 4M73 M72 3.85757
33 5OKL PAM 4.11392
34 2NNQ T4B 4.58015
35 1OW4 2AN 4.65116
36 2WT9 NIO 4.68085
37 3NB0 G6P 4.74684
38 6FS8 E4Z 4.87805
39 1DTL BEP 4.96894
40 5AZC PGT 5
41 1TV5 N8E 5.06329
42 4QGE 35O 5.06329
43 1XX4 BAM 5.36398
44 5OSW DIU 5.37975
45 5C2H 4XU 5.37975
46 5YWX 93C 5.6962
47 5YWX GSH 5.6962
48 1NF8 BOG 5.7971
49 2QZT PLM 6.30631
50 4DXJ IPE 6.32911
51 2OFD NGA 6.33803
52 1BZL GCG 6.64557
53 4WGF HX2 6.82927
54 2CB8 MYA 6.89655
55 3DST GRG 6.96203
56 3AI3 SOE 7.22433
57 6BR8 PGV 7.27848
58 6BR8 6OU 7.27848
59 5FPN KYD 7.59494
60 4RW3 TDA 8
61 4RYV ZEA 8.3871
62 3QDV A2G 8.39161
63 3QDW A2G 8.39161
64 4X6F 3XU 8.57143
65 5UC4 83S 8.63636
66 5CHR 4NC 8.75912
67 1MID LAP 8.79121
68 4WO4 JLS 9
69 5U98 1KX 9.09091
70 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 9.09091
71 4WH9 3M8 9.28962
72 1ZED PNP 9.81013
73 6GMN F4E 10.5769
74 1MT1 AG2 10.6195
75 1N13 AG2 10.6195
76 2QQC AG2 10.7143
77 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 11.1111
78 4V1F BQ1 11.6279
79 2D5X L35 11.6438
80 5HZ9 5M8 11.8519
81 5EOB 5QQ 12
82 3WYJ H78 13.0435
83 5EW0 3C7 13.2479
84 2BCG GER 13.5922
85 1ECM TSA 13.7615
86 1PZ4 PLM 14.6552
87 5L7G 6QE 15.4098
88 5MWY YNU 15.4098
89 3B99 U51 16
90 4UDB CV7 17.2794
91 1YYE 196 18.2836
92 2I0G I0G 19.0661
93 1YRO UDP 20
94 1HBK MYR 20.2247
95 1U3R 338 20.332
96 4J26 EST 20.4167
97 5G5W R8C 21.4286
98 1NHZ 486 21.4286
99 1SR7 MOF 23.166
100 4OAR 2S0 23.2558
101 4E2J MOF 23.6
102 4LSJ LSJ 23.6434
103 3GN8 DEX 23.6948
104 5UFS 1TA 23.7903
105 4P6X HCY 23.9216
106 5ZCO CHD 24
107 5Z84 CHD 24
108 5LX9 OLB 24
109 1M2Z BOG 24.1245
110 1M2Z DEX 24.1245
111 3BQD DAY 24.3137
112 5HCV 60R 24.9027
113 4P6W MOF 25
114 2A3I C0R 25.2964
115 4OGQ 7PH 25.8065
116 4OGQ UMQ 25.8065
117 4OGQ 1O2 25.8065
118 3RY9 1CA 26
119 3V49 PK0 27.0677
120 2Q1H AS4 27.2
121 4G86 BNT 28
122 2AX9 BHM 28.125
123 3KDU NKS 32
124 3SP6 IL2 32
125 3FEI CTM 32
126 3R9V DXC 32
127 3BJC WAN 32
128 2Z7I 742 32
129 5XJ7 87O 32
130 1T27 PCW 32
131 5OLK DTP 32
132 3SHZ 5CO 32
133 1ZEI CRS 33.9623
134 1N46 PFA 35.6589
135 3KMZ EQO 35.7143
136 2VWA PTY 36
137 4S15 4D8 36.7188
138 5TWO 7MV 36.7647
139 3FUR Z12 36.7647
140 2R40 EPH 36.8421
141 2R40 20E 36.8421
142 3G9E RO7 36.9004
143 5K13 6Q7 38.6179
144 3L0E G58 38.7352
145 1CZA ADP 40
146 4YUS FMN 40
147 3FAL LO2 40.6015
148 3KFC 61X 41.1067
149 5NTW 98N 41.2451
150 4DK7 0KS 41.2955
151 5NTP 98E 42.0168
152 5IXK 6EW 42.5439
153 5OCA 9QZ 44
154 3DCT 064 44.2553
155 3OKI OKI 44.6352
156 3RUU 37G 45.4148
157 5ICK FEZ 45.4148
158 4OIV XX9 46.4602
159 6FX0 E9T 48
Pocket No.: 2; Query (leader) PDB : 1NRL; Ligand: SRL; Similar sites found with APoc: 16
This union binding pocket(no: 2) in the query (biounit: 1nrl.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZGM 32M None
2 1YHM AHD 1.26582
3 3OQJ 3CX 2.33463
4 4F4P 0SB 2.9304
5 6BR9 6OU 3.16456
6 5C2H 4PX 5.37975
7 4DXJ 0M9 6.32911
8 4PGK Y69 6.55738
9 5K53 STE 6.64557
10 3LDW ZOL 8.86076
11 5TDU PCR 8.86076
12 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 9
13 1M5B BN1 9.5057
14 4RC8 STE 13.5135
15 3A8H TAY 14.6226
16 3FAL REA 40.6015
Pocket No.: 3; Query (leader) PDB : 1NRL; Ligand: SRL; 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: 1nrl.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1NRL; Ligand: SRL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1nrl.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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