Receptor
PDB id Resolution Class Description Source Keywords
4INX 1.85 Å NON-ENZYME: BINDING STRUCTURE OF PHEROMONE-BINDING PROTEIN 1 IN COMPLEX WITH (Z, HEXADECADIENOL AMYELOIS TRANSITELLA PHEROMONE-BINDING PROTEIN AMYELOIS TRANSITELLA PHEROMONE ORANGEWORM MOTH ATRAPBP1 PH-DEPENDENT BINDING
Ref.: CRYSTALLOGRAPHIC OBSERVATION OF PH-INDUCED CONFORMA CHANGES IN THE AMYELOIS TRANSITELLA PHEROMONE-BINDI PROTEIN ATRAPBP1. PLOS ONE V. 8 53840 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1EX A:201;
Valid;
none;
submit data
238.409 C16 H30 O CC/C=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4INW 1.14 Å NON-ENZYME: BINDING STRUCTURE OF PHEROMONE-BINDING PROTEIN 1 IN COMPLEX WITH (11 HEXADECADIENAL AMYELOIS TRANSITELLA PHEROMONE-BINDING PROTEIN AMYELOIS TRANSITELLA PHEROMONE ORANGEWORM MOTH ATRAPBP1 PH-DEPENDENT BINDING
Ref.: CRYSTALLOGRAPHIC OBSERVATION OF PH-INDUCED CONFORMA CHANGES IN THE AMYELOIS TRANSITELLA PHEROMONE-BINDI PROTEIN ATRAPBP1. PLOS ONE V. 8 53840 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 4INW - 1EY C16 H28 O CC/C=CC=C/....
2 4INX - 1EX C16 H30 O CC/C=CC=C/....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1DQE - BOM C16 H30 O CCCC=C/C=C....
2 2P70 - PRZ C9 H14 N2 O CC(C)Cc1c(....
3 2P71 - IHD C16 H33 I CCCCCCCCCC....
4 4INW - 1EY C16 H28 O CC/C=CC=C/....
5 4INX - 1EX C16 H30 O CC/C=CC=C/....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 1DQE - BOM C16 H30 O CCCC=C/C=C....
2 2P70 - PRZ C9 H14 N2 O CC(C)Cc1c(....
3 2P71 - IHD C16 H33 I CCCCCCCCCC....
4 4INW - 1EY C16 H28 O CC/C=CC=C/....
5 4INX - 1EX C16 H30 O CC/C=CC=C/....
6 2WC5 - BOM C16 H30 O CCCC=C/C=C....
7 2WCH - B7M C16 H28 O CCCC=C/C=C....
8 2WC6 - BOM C16 H30 O CCCC=C/C=C....
9 2WCM - B9M C16 H28 O CCCC#CC=CC....
10 2WCJ - M21 C14 H26 O CC=C/C=C/C....
11 2WCL - B8M C16 H30 O CCCCCC=C/C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1EX; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 1EX 1 1
2 B8M 0.742857 0.869565
3 BOM 0.722222 0.952381
4 M21 0.694444 0.95
5 ODT 0.5 0.73913
6 ODD 0.434783 0.653846
7 B9M 0.408163 0.909091
8 PL3 0.4 0.782609
9 OC9 0.4 0.782609
10 F09 0.4 0.782609
11 O8N 0.4 0.782609
12 DE1 0.4 0.782609
13 1DO 0.4 0.782609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4INW; Ligand: 1EY; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 4inw.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KP6 SAL 0.01931 0.41504 None
2 1DMH LIO 0.01937 0.40921 None
3 1U3U BNF 0.01856 0.41189 3.57143
4 1U3U NAD 0.01856 0.41189 3.57143
5 3G08 FEE 0.04144 0.40168 3.57143
6 5V4R MGT 0.01474 0.4196 4.28571
7 4RW3 TDA 0.02664 0.41535 4.28571
8 3SCM LGN 0.03261 0.40757 4.28571
9 1NF8 BOG 0.0332 0.40442 4.28571
10 1LLF F23 0.009161 0.42078 5
11 4UCC ZKW 0.02647 0.41091 5
12 1HG4 LPP 0.008615 0.41101 5.71429
13 1QMG DMV 0.01625 0.40692 5.71429
14 5C9J STE 0.008441 0.40186 5.71429
15 1EWF PC1 0.01799 0.40982 6.42857
16 4CS4 AXZ 0.02626 0.40543 6.42857
17 4CS4 ANP 0.02097 0.40471 6.42857
18 3FC4 EDO 0.03544 0.40576 7.14286
19 4C2V YJA 0.003703 0.43063 7.85714
20 5EYK 5U5 0.008607 0.41103 7.85714
21 1N62 MCN 0.01918 0.40556 7.85714
22 5CSD ACD 0.01225 0.41374 8.57143
23 5L2J 70E 0.03464 0.41249 8.57143
24 2V5E SCR 0.042 0.40275 8.57143
25 1YOK P6L 0.01228 0.41369 10
26 1YUC EPH 0.009034 0.40715 10
27 3TGE TGE 0.03458 0.40561 10
28 3UUA 0CZ 0.008484 0.40526 10.7143
29 2QE4 JJ3 0.03691 0.40279 10.7143
30 5LGA 6VH 0.01771 0.40511 11.4286
31 1XVB BHL 0.01627 0.41095 12.8571
32 1H0A I3P 0.01048 0.42089 15
33 5N87 N66 0.008182 0.4209 15.7143
34 2Q2Y ADP 0.01573 0.43446 22.1429
35 2Q2Y MKR 0.01573 0.43446 22.1429
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