Receptor
PDB id Resolution Class Description Source Keywords
1OW4 1.6 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF A PHEROMONE BINDING PROTEIN FROM THE CO LEUCOPHAEA MADERAE IN COMPLEX WITH THE FLUORESCENT REPORTERA NILINONAPHTALENE-8-SULFONIC ACID), PHEROMONE BINDING PROTEIN LEUCOPHAEA MADERAE
Ref.: THE CRYSTAL STRUCTURE OF A COCKROACH PHEROMONE-BIND PROTEIN SUGGESTS A NEW LIGAND BINDING AND RELEASE M J.BIOL.CHEM. V. 278 30213 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2AN A:1004;
B:1003;
Valid;
Valid;
none;
none;
Kd = 2.1 uM
299.344 C16 H13 N O3 S c1ccc...
GOL A:1002;
B:1001;
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
1OW4 1.6 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF A PHEROMONE BINDING PROTEIN FROM THE CO LEUCOPHAEA MADERAE IN COMPLEX WITH THE FLUORESCENT REPORTERA NILINONAPHTALENE-8-SULFONIC ACID), PHEROMONE BINDING PROTEIN LEUCOPHAEA MADERAE
Ref.: THE CRYSTAL STRUCTURE OF A COCKROACH PHEROMONE-BIND PROTEIN SUGGESTS A NEW LIGAND BINDING AND RELEASE M J.BIOL.CHEM. V. 278 30213 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1P28 Kd = 3.8 uM HBR C4 H8 O2 C[C@H](C(=....
2 1OW4 Kd = 2.1 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1P28 Kd = 3.8 uM HBR C4 H8 O2 C[C@H](C(=....
2 1OW4 Kd = 2.1 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 1P28 Kd = 3.8 uM HBR C4 H8 O2 C[C@H](C(=....
2 1OW4 Kd = 2.1 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2AN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2AN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OW4; Ligand: 2AN; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 1ow4.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3E8T UQ8 0.04296 0.4139 None
2 1QV1 CZH 0.02219 0.40707 None
3 3L0E G58 0.02272 0.40525 None
4 4C0R GDS 0.01931 0.40142 None
5 4INB 1F6 0.01831 0.40088 None
6 5KAU RHQ 0.00764 0.41753 1.55039
7 4REF 3N0 0.007674 0.40901 1.55039
8 5YAS FAC 0.00349 0.42259 2.32558
9 2ZCQ B65 0.04694 0.40442 2.32558
10 1G2N EPH 0.0206 0.40315 2.32558
11 2GTE VA 0.001858 0.45474 2.41935
12 2WCJ M21 0.008234 0.42125 3.10078
13 5JNN 6LM 0.02053 0.40322 3.10078
14 4NG2 OHN 0.002843 0.44731 3.53982
15 3LSJ COA PLM 0.01541 0.4109 3.87597
16 5HCY 60D 0.03546 0.41007 3.87597
17 3LSJ PLM COA 0.02399 0.40535 3.87597
18 4DXJ IPE 0.03212 0.40249 3.87597
19 1Z4O GL1 0.0006826 0.46105 4.65116
20 5B25 4QJ 0.003942 0.43865 4.65116
21 1OLM VTQ 0.00549 0.43156 4.65116
22 3TGE TGE 0.03182 0.42032 4.65116
23 4WAS COO 0.01613 0.42332 5.42636
24 4B2Z P5S 0.04195 0.40263 5.42636
25 5C2H 4PX 0.04538 0.40083 5.42636
26 1SO2 666 0.01465 0.40001 5.42636
27 3QP8 HL0 0.005846 0.42117 6.20155
28 1SR7 MOF 0.01544 0.41878 6.20155
29 4DHY S41 0.01158 0.41709 6.20155
30 2C0U FAD NBT 0.03209 0.40874 6.20155
31 2A1L PCW 0.01641 0.42863 6.97674
32 4V24 GYR 0.02529 0.40782 6.97674
33 3FAL LO2 0.01263 0.42322 7.75194
34 4YZC STU 0.02584 0.41168 7.75194
35 5N7O 69Y 0.0128 0.40479 7.75194
36 3CY2 MB9 0.01805 0.40446 7.75194
37 1PZX PLM 0.01705 0.40408 7.75194
38 5APK 76E 0.02721 0.40258 7.75194
39 3MAX LLX 0.02342 0.40184 7.75194
40 4OKZ 3E9 0.005588 0.42952 8.52713
41 5IR4 ZPE 0.01887 0.42455 8.52713
42 4D4U FUC NDG GAL FUC 0.00558 0.42233 8.52713
43 3NW7 LGV 0.02638 0.41859 8.52713
44 4PYW ACE THR THR ALA ILE NH2 0.01055 0.41755 8.52713
45 1ZGA HMK 0.007868 0.4085 9.30233
46 5N87 N66 0.03829 0.40177 9.30233
47 3G08 FEE 0.0297 0.42194 10.8527
48 3A7R LAQ 0.02951 0.40868 12.4031
49 1XPM HMG 0.00897 0.4269 13.1783
50 2Z7I 742 0.04391 0.42007 13.1783
51 3GWT 066 0.01896 0.41423 13.1783
52 1XPM CAA 0.01826 0.41002 13.1783
53 2QYK NPV 0.01021 0.40979 13.1783
54 5K13 6Q7 0.01601 0.40542 25.5814
55 3D78 NBB 0.006495 0.44151 33.6134
56 3R1V AZB 0.009456 0.41991 37.7953
Pocket No.: 2; Query (leader) PDB : 1OW4; Ligand: 2AN; Similar sites found: 72
This union binding pocket(no: 2) in the query (biounit: 1ow4.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.009828 0.43095 None
2 3KP6 SAL 0.01191 0.42383 None
3 1YOK P6L 0.02567 0.40822 None
4 5CSD ACD 0.03964 0.40146 None
5 5HZ9 5M8 0.02258 0.40301 1.55039
6 3P0K FAD 0.01815 0.40055 1.55039
7 4ZOM 4Q3 0.006693 0.41198 2.32558
8 1YP0 PEF 0.006401 0.4223 3.87597
9 1YMT DR9 0.009848 0.42075 3.87597
10 4RPL FAD 0.03738 0.4194 3.87597
11 4XNV BUR 0.01055 0.41681 3.87597
12 3Q8G PEE 0.03734 0.41312 3.87597
13 5C9J STE 0.01107 0.4075 3.87597
14 2RHW C0E 0.01945 0.40748 3.87597
15 5D59 78M 0.03652 0.4068 3.87597
16 4QEK GLC 0.0136 0.40242 3.87597
17 2ZPT A3P 0.02359 0.4237 4.65116
18 5K7K 6RJ 0.01017 0.41726 4.65116
19 3SHZ 5CO 0.005069 0.4084 4.65116
20 3BJC WAN 0.002411 0.4073 4.65116
21 2AQX ATP 0.01447 0.40366 4.65116
22 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.004297 0.42087 4.7619
23 5IF4 6AK 0.02159 0.41305 5.42636
24 1FP1 HCC 0.009418 0.409 5.42636
25 4YSX E23 0.003751 0.40405 5.42636
26 5C2H 4XU 0.02986 0.4017 5.42636
27 2AX9 BHM 0.02711 0.41088 6.20155
28 5MW4 5JU 0.022 0.41056 6.20155
29 3V49 PK0 0.01466 0.40808 6.20155
30 3GST GPR 0.01664 0.40684 6.20155
31 1ODM ASV 0.01589 0.40638 6.20155
32 5F1R 42O 0.0216 0.4013 6.20155
33 1T27 PCW 0.006552 0.44434 6.97674
34 1EM6 CP4 0.03406 0.43423 6.97674
35 1W96 S1A 0.009529 0.40684 6.97674
36 5AAV GW5 0.0176 0.43113 7.75194
37 4MGA 27L 0.008803 0.42496 7.75194
38 2X32 OTP 0.02789 0.41536 7.75194
39 2QE4 JJ3 0.03651 0.41223 7.75194
40 4N6H EJ4 0.003464 0.40179 7.75194
41 1JF0 CZH 0.02022 0.40128 7.75194
42 2BJ4 OHT 0.01552 0.40051 7.75194
43 1BWO LPC 0.01152 0.40486 7.77778
44 1RQJ RIS 0.008477 0.41962 8.52713
45 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.008437 0.41153 8.52713
46 1DMH LIO 0.03823 0.40406 8.52713
47 1OGZ EQU 0.007474 0.4053 8.8
48 3ET1 ET1 0.006492 0.41662 9.30233
49 1Y0G 8PP 0.04585 0.40081 9.30233
50 4DM8 REA 0.0185 0.40015 9.30233
51 1TW4 CHD 0.008214 0.40342 9.6
52 1JGS SAL 0.007058 0.42273 10.0775
53 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 0.01694 0.41838 10.0775
54 4DSG FAD 0.04191 0.41494 10.0775
55 4DSG UDP 0.04191 0.41494 10.0775
56 4MNS 2AX 0.04435 0.40555 10.8527
57 3ET3 ET1 0.01127 0.40712 11.6279
58 1FM9 570 0.02184 0.4062 11.6279
59 3QP4 HL0 0.01152 0.40099 11.6279
60 1WUB OTP 0.03297 0.40826 12.4031
61 5L13 6ZE 0.03774 0.41217 13.1783
62 5IXG OTP 0.03391 0.41012 14.7287
63 1ZOY UQ1 0.004574 0.43084 15.5039
64 1LN1 DLP 0.02862 0.40263 15.5039
65 5UV1 0FV 0.006596 0.4078 17.0543
66 3G4G D71 0.004527 0.42401 17.8295
67 4J26 EST 0.005427 0.41169 17.8295
68 4J24 EST 0.007875 0.40426 17.8295
69 1U3R 338 0.01253 0.40126 17.8295
70 2Y69 CHD 0.01166 0.41557 20
71 2OBD 2OB 0.009233 0.43064 20.155
72 2Q8H TF4 0.006782 0.4254 23.2558
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