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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1EY A:201;
Valid;
none;
submit data
236.393 C16 H28 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 510 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 175 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 298 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: 1EY; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 1EY 1 1
2 B7M 0.714286 0.928571
3 UNA 0.529412 0.6875
4 8YP 0.529412 0.6875
5 OCD 0.529412 0.6875
6 ODT 0.511111 0.65
7 OYA 0.5 0.6875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4INW; Ligand: 1EY; Similar sites found with APoc: 111
This union binding pocket(no: 1) in the query (biounit: 4inw.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 6A0S NDP None
3 1ZEI CRS None
4 5ET3 60C None
5 4WG0 CHD None
6 1H8G CHT None
7 3KP6 SAL None
8 1UO4 PIH None
9 2WCV FUC None
10 1DMH LIO None
11 4O4Z N2O None
12 4WGF HX2 None
13 5KAU RHQ None
14 4XDZ 40E 1.42857
15 2F7A BEZ 2.14286
16 5EY0 GTP 2.14286
17 5O0B 9FE 2.14286
18 4GID 0GH 2.14286
19 2F2G HMH 2.14286
20 5LX9 OLB 2.85714
21 5LWY OLB 2.85714
22 6CB2 OLC 2.85714
23 5E4R 40E 2.85714
24 5CHR 4NC 2.91971
25 1Q7E MET 3.57143
26 1R6N 434 3.57143
27 1U3U BNF 3.57143
28 1U3U NAD 3.57143
29 3G08 FEE 3.57143
30 1XX4 BAM 3.57143
31 5V4R MGT 4.28571
32 4RW3 TDA 4.28571
33 3AQT RCO 4.28571
34 3SCM LGN 4.28571
35 1E8G FCR 4.28571
36 1NF8 BOG 4.28571
37 3QUZ QUV 4.28571
38 3RV5 DXC 4.49438
39 2YLD CMO 4.72441
40 2VVM PRO 5
41 3RS8 ALA TRP LEU PHE GLU ALA 5
42 1LLF F23 5
43 5NTP 98E 5
44 3G58 988 5
45 4UCC ZKW 5
46 4GN8 ASO 5
47 5UC9 MYR 5
48 2YVE MBT 5.40541
49 6GMN F4E 5.71429
50 1T0S BML 5.71429
51 5C9J DAO 5.71429
52 1HG4 LPP 5.71429
53 1QMG DMV 5.71429
54 5OCA 9QZ 6.42857
55 1UUY PPI 6.42857
56 5N26 CPT 6.42857
57 6MPT C30 6.42857
58 4MRP GSH 6.42857
59 1EWF PC1 6.42857
60 3BJC WAN 7.14286
61 4URX FK1 7.14286
62 3FC4 EDO 7.14286
63 2D5X L35 7.14286
64 4C2V YJA 7.85714
65 2HZL PYR 7.85714
66 5EYK 5U5 7.85714
67 1N62 MCN 7.85714
68 5EEH P9P 7.85714
69 2BCG GER 8.57143
70 5CSD ACD 8.57143
71 4X8D AVI 8.57143
72 2V5E SCR 8.57143
73 5OLK DTP 8.57143
74 1ZED PNP 9.28571
75 6ADI 9UO 9.28571
76 2CIX CEJ 9.28571
77 4QGE 35O 9.28571
78 3RMK BML 9.63855
79 5TVI MYR 9.78261
80 5MWE TCE 9.87654
81 5OSW DIU 10
82 3SHZ 5CO 10
83 4XDY HIO 10
84 1YOK P6L 10
85 4UDK BMA 10
86 6BE0 IHP 10
87 1YUC EPH 10
88 1NX0 ALA LYS ALA ILE ALA 10
89 4MGA 27L 10.7143
90 5WGD EST 10.7143
91 3UUA 0CZ 10.7143
92 2QE4 JJ3 10.7143
93 3HP9 CF1 10.7143
94 5DXE EST 10.7143
95 3UUD EST 10.7143
96 2QCX PF1 10.7143
97 5LGA 6VH 11.4286
98 3V1S 0LH 12.1429
99 1XVB BHL 12.8571
100 2Y69 CHD 15
101 5Z84 CHD 15
102 4OGQ 7PH 15
103 5ZCO CHD 15
104 1H0A I3P 15
105 5W97 CHD 15
106 5N87 N66 15.7143
107 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 17.1429
108 5FPE 3TR 17.8571
109 2Q2Y ADP 22.1429
110 2Q2Y MKR 22.1429
111 1PNF NDG NAG 22.1429
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