Receptor
PDB id Resolution Class Description Source Keywords
1N8V 1.39 Å NON-ENZYME: BINDING CHEMOSENSORY PROTEIN IN COMPLEX WITH BROMO-DODECANOL MAMESTRA BRASSICAE LIPID BINDING PROTEIN
Ref.: MOTH CHEMOSENSORY PROTEIN EXHIBITS DRASTIC CONFORMA CHANGES AND COOPERATIVITY ON LIGAND BINDING. PROC.NATL.ACAD.SCI.USA V. 100 5069 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BDD A:501;
A:502;
A:503;
B:511;
B:512;
B:513;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 0.93 uM
265.23 C12 H25 Br O C(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N8V 1.39 Å NON-ENZYME: BINDING CHEMOSENSORY PROTEIN IN COMPLEX WITH BROMO-DODECANOL MAMESTRA BRASSICAE LIPID BINDING PROTEIN
Ref.: MOTH CHEMOSENSORY PROTEIN EXHIBITS DRASTIC CONFORMA CHANGES AND COOPERATIVITY ON LIGAND BINDING. PROC.NATL.ACAD.SCI.USA V. 100 5069 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 1N8U Kd = 0.93 uM BDD C12 H25 Br O C(CCCCCCBr....
2 1N8V Kd = 0.93 uM BDD C12 H25 Br O C(CCCCCCBr....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 1N8U Kd = 0.93 uM BDD C12 H25 Br O C(CCCCCCBr....
2 1N8V Kd = 0.93 uM BDD C12 H25 Br O C(CCCCCCBr....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 1N8U Kd = 0.93 uM BDD C12 H25 Br O C(CCCCCCBr....
2 1N8V Kd = 0.93 uM BDD C12 H25 Br O C(CCCCCCBr....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BDD; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 BDD 1 1
2 BHL 0.944444 1
3 BHL BHL 0.944444 1
4 ODI 0.611111 0.809524
5 HEZ 0.555556 0.809524
6 1DO 0.44 0.666667
7 OC9 0.44 0.666667
8 F09 0.44 0.666667
9 O8N 0.44 0.666667
10 DE1 0.44 0.666667
11 PL3 0.44 0.666667
12 BRC 0.4 0.727273
13 HE4 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N8V; Ligand: BDD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1n8v.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1N8V; Ligand: BDD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1n8v.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1N8V; Ligand: BDD; Similar sites found: 42
This union binding pocket(no: 3) in the query (biounit: 1n8v.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ALG DAO 0.004896 0.42935 None
2 3E8T UQ8 0.0202 0.42796 None
3 3RV5 DXC 0.03618 0.41595 None
4 1M13 HYF 0.02201 0.40722 None
5 1RL4 BL5 0.01242 0.4203 2.67857
6 5D59 78M 0.03666 0.40671 2.67857
7 2YJD YJD 0.01011 0.40362 2.67857
8 4RW3 PLM 0.02778 0.41731 4.46429
9 4Y2H SAH 0.02818 0.41001 4.46429
10 3KDU NKS 0.01869 0.41723 5.35714
11 5HCN DAO 0.01136 0.40987 5.35714
12 1QO8 FAD 0.04888 0.40019 5.35714
13 1NF8 BOG 0.01261 0.42138 6.25
14 1I0B PEL 0.01171 0.41951 6.25
15 5IR4 ZPE 0.0306 0.40994 6.25
16 2VWA PTY 0.007833 0.41984 6.93069
17 2C43 COA 0.01239 0.40854 7.14286
18 3PE2 E1B 0.04807 0.40138 7.14286
19 4UCC ZKW 0.009984 0.42183 8.03571
20 3H4L ANP 0.006589 0.41632 8.03571
21 3G08 FEE 0.04953 0.40657 8.03571
22 2BIF BOG 0.007343 0.41774 8.92857
23 5V4R MGT 0.01359 0.41295 8.92857
24 3GGO ENO 0.03182 0.40992 8.92857
25 4AZW SAM 0.01346 0.40346 8.92857
26 4QWT ACD 0.01068 0.41623 9.82143
27 5EOB 5QQ 0.03267 0.4155 9.82143
28 3TDC 0EU 0.001083 0.47653 10.7143
29 3B9Z CO2 0.008311 0.44065 10.7143
30 1TV5 A26 0.006471 0.4125 10.7143
31 2O5L MNR 0.01158 0.40088 10.7143
32 3SVJ 4LI 0.01482 0.40316 12.5
33 3QWI CUE 0.0443 0.40242 12.5
34 3CGD COA 0.04287 0.42245 13.3929
35 3CGD FAD 0.04287 0.42245 13.3929
36 3H0A D30 0.01438 0.41133 13.3929
37 1XMY ROL 0.01123 0.40551 13.3929
38 2J8C SPO 0.02401 0.4298 16.0714
39 2Y69 CHD 0.0213 0.40063 16.4948
40 4XRZ SI6 0.0096 0.41218 16.9643
41 5DY5 5GR 0.04646 0.41252 17.8571
42 1XX4 BAM 0.02071 0.4036 21.4286
Pocket No.: 4; Query (leader) PDB : 1N8V; Ligand: BDD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1n8v.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1N8V; Ligand: BDD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1n8v.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1N8V; Ligand: BDD; Similar sites found: 40
This union binding pocket(no: 6) in the query (biounit: 1n8v.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KO0 TFP 0.02656 0.41767 None
2 4F4S EFO 0.02812 0.41445 None
3 1UO5 PIH 0.006308 0.40603 None
4 4DOL PLM 0.01648 0.40435 None
5 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.032 0.40369 None
6 2PX8 MGT 0.003766 0.44659 3.57143
7 4Q86 AMP 0.01235 0.41714 3.57143
8 4DR9 BB2 0.01895 0.4047 3.57143
9 2PFC PLM 0.02702 0.40389 3.57143
10 4JZX 476 0.02205 0.40155 3.57143
11 4RW3 TDA 0.005264 0.41812 4.46429
12 2Z9I GLY ALA THR VAL 0.03537 0.41338 5.35714
13 3ET1 ET1 0.0144 0.40395 5.35714
14 3HKW IX6 0.009189 0.42341 6.25
15 5IKR ID8 0.01236 0.42091 6.25
16 3AQT RCO 0.02689 0.42007 6.25
17 4V1T ADP 0.01303 0.40912 6.25
18 4I90 CHT 0.04392 0.40653 6.25
19 3HP9 CF1 0.02421 0.42565 7.14286
20 1I1E DM2 0.04921 0.40123 7.14286
21 3HYW DCQ 0.02348 0.41997 8.03571
22 1JGS SAL 0.009614 0.41636 8.03571
23 2P41 G1G 0.02208 0.42013 8.92857
24 1J6W MET 0.04788 0.40457 8.92857
25 2Q8H TF4 0.02525 0.42491 9.82143
26 1VPD TLA 0.03713 0.41153 9.82143
27 3E3U NVC 0.021 0.40588 9.82143
28 1TV5 N8E 0.02588 0.42794 10.7143
29 3BRE C2E 0.0316 0.41338 11.6071
30 3G58 988 0.01471 0.42103 12.5
31 1XM4 PIL 0.0156 0.41585 13.3929
32 1DKF OLA 0.01402 0.41446 13.3929
33 1XMU ROF 0.02302 0.40392 13.3929
34 2V5E SCR 0.01627 0.41715 13.8614
35 5DCH 1YO 0.02767 0.41813 14.2857
36 3L1N PLM 0.03737 0.40775 15.1786
37 1PU7 39A 0.0336 0.40465 15.1786
38 5OCA 9QZ 0.00782 0.45602 16.9643
39 3PMA SCR 0.02996 0.40947 16.9643
40 3ZCB ATP 0.01406 0.4144 20.5357
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