Receptor
PDB id Resolution Class Description Source Keywords
4MA6 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ARA H 8 WITH EPICATECHIN BOUND ARACHIS HYPOGAEA BET V 1 LIKE SMALL MOLECULE CARRIER PLANT PROTEIN
Ref.: STRUCTURE AND FUNCTION OF THE PEANUT PANALLERGEN AR J.BIOL.CHEM. V. 288 36890 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:201;
B:201;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
28E A:202;
Valid;
none;
submit data
290.268 C15 H14 O6 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MA6 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ARA H 8 WITH EPICATECHIN BOUND ARACHIS HYPOGAEA BET V 1 LIKE SMALL MOLECULE CARRIER PLANT PROTEIN
Ref.: STRUCTURE AND FUNCTION OF THE PEANUT PANALLERGEN AR J.BIOL.CHEM. V. 288 36890 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4MA6 - 28E C15 H14 O6 c1cc(c(cc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2QIM - ZEA C10 H13 N5 O C/C(=CCNc1....
2 3E85 Kd = 4.2 uM BSU C13 H12 N2 O c1ccc(cc1)....
3 4MA6 - 28E C15 H14 O6 c1cc(c(cc1....
4 4RYV - ZEA C10 H13 N5 O C/C(=CCNc1....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2QIM - ZEA C10 H13 N5 O C/C(=CCNc1....
2 3E85 Kd = 4.2 uM BSU C13 H12 N2 O c1ccc(cc1)....
3 4JHG - ZEA C10 H13 N5 O C/C(=CCNc1....
4 4JHH - H35 C10 H9 N5 O c1cc(oc1)C....
5 4GY9 - ZIP C10 H13 N5 CC(=CCNc1c....
6 4MA6 - 28E C15 H14 O6 c1cc(c(cc1....
7 4A87 - NAR C15 H12 O5 c1cc(ccc1[....
8 4A8V - 2AN C16 H13 N O3 S c1ccc(cc1)....
9 4A86 - H35 C10 H9 N5 O c1cc(oc1)C....
10 4A85 - H35 C10 H9 N5 O c1cc(oc1)C....
11 4MNS - 2AX C15 H15 N O4 S C[C@H]1CS[....
12 4A83 - DXC C24 H40 O4 C[C@H](CCC....
13 4A80 - 2AN C16 H13 N O3 S c1ccc(cc1)....
14 1FM4 - DXC C24 H40 O4 C[C@H](CCC....
15 4A81 - DXC C24 H40 O4 C[C@H](CCC....
16 4A84 - DXC C24 H40 O4 C[C@H](CCC....
17 4RYV - ZEA C10 H13 N5 O C/C(=CCNc1....
18 5I8F - ML1 C13 H16 N2 O2 CC(=O)NCCc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 28E; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 KXN 1 1
2 28E 1 1
3 EGT 0.644068 1
4 DQH 0.434783 0.875
5 DH2 0.434783 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MA6; Ligand: 28E; Similar sites found: 91
This union binding pocket(no: 1) in the query (biounit: 4ma6.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GJ5 VD3 0.001324 0.49064 None
2 2BOS GLA GAL GLC 0.001047 0.4369 None
3 2BOS GLA GAL 0.001306 0.4272 None
4 1NKI PPF 0.005365 0.41815 None
5 4R38 RBF 0.0003714 0.41061 None
6 4EKQ NPO 0.01729 0.4069 None
7 5CYV WCA 0.02827 0.40417 None
8 2BJ4 OHT 0.02375 0.40341 None
9 1YRX FMN 0.001969 0.4013 None
10 3UUD EST 0.01963 0.40015 None
11 4P5Z Q7M 0.02328 0.42312 1.91083
12 4Q0L V14 0.0192 0.41444 1.91083
13 3FW4 CAQ 0.02378 0.40956 1.91083
14 1DZK PRZ 0.001388 0.40985 2.54777
15 4WUJ FMN 0.00343 0.44456 2.72109
16 5L7G 6QE 0.02709 0.40364 3.18471
17 5BNS 4VM 0.03539 0.40181 3.18471
18 5UI2 EQ3 0.03075 0.41343 3.82166
19 1W31 SHO 0.009219 0.40877 3.82166
20 4DI8 0GZ 0.01868 0.40123 3.82166
21 2FXD DR7 0.03495 0.40589 4.0404
22 4GCZ FMN 0.0006228 0.4822 4.4586
23 4DOO DAO 0.002005 0.45431 4.4586
24 5KO1 6UY 0.002849 0.44442 4.4586
25 4YZC STU 0.01465 0.43304 4.4586
26 4XDA ADP 0.01485 0.42941 4.4586
27 4XDA RIB 0.01485 0.42941 4.4586
28 5W4W 9WG 0.03009 0.41058 4.4586
29 2ET1 GLV 0.01232 0.40342 4.4586
30 3JRS A8S 0.002373 0.45659 4.80769
31 5A5W GUO 0.01014 0.44583 5.09554
32 1MJJ HAL 0.01665 0.41769 5.09554
33 5IH9 6BF 0.02723 0.41736 5.09554
34 2GQR ADP 0.01384 0.40986 5.09554
35 3PNL ADP 0.02816 0.40277 5.09554
36 3PQB VGP 0.02671 0.4024 5.09554
37 5ML3 DL3 0.01159 0.43963 5.36913
38 2Z6C FMN 0.0002408 0.42469 5.42636
39 1QY1 PRZ 0.01253 0.4462 5.73248
40 4P6X HCY 0.009768 0.42325 5.73248
41 5APJ 76E 0.02796 0.41109 5.73248
42 1ULE GLA GAL NAG 0.007634 0.41459 6
43 3CYI ATP 0.01377 0.40038 6.36364
44 4QJP V1F 0.0334 0.40178 6.36943
45 2IV2 MGD 0.01414 0.43493 7.00637
46 3B6R CRN 0.001267 0.42795 7.00637
47 2XMY CDK 0.005472 0.47699 7.64331
48 1U6R IOM 0.003492 0.43027 7.64331
49 1X0P FAD 0.01546 0.40536 7.69231
50 3T50 FMN 0.0007854 0.40752 7.8125
51 2WSA MYA 0.0416 0.43491 8.28025
52 2WSA 646 0.0416 0.43491 8.28025
53 2XK9 XK9 0.02175 0.42266 8.28025
54 1OLM VTQ 0.01771 0.41908 8.28025
55 2FHK MFN 0.0156 0.41451 8.28025
56 4PIO AVI 0.03794 0.40846 8.28025
57 1I06 TZL 0.01094 0.40311 8.28025
58 2A4W BLM 0.01228 0.42883 8.69565
59 2YNC YNC 0.04453 0.40668 8.9172
60 4WVW SLT 0.007477 0.40895 9.02778
61 1N6B DMZ 0.00865 0.42015 10.1911
62 5UR1 YY9 0.03803 0.4051 10.1911
63 1WUB OTP 0.005566 0.46206 10.828
64 5BYZ 4WE 0.01216 0.43164 10.828
65 3SAO NKN 0.004981 0.42519 10.828
66 3VQ2 LP4 LP5 MYR DAO 0.0354 0.41771 11.465
67 5FI4 5XV 0.02662 0.40554 11.465
68 3AMN CBI 0.01522 0.41823 12.1019
69 3AMN CBK 0.01522 0.41823 12.1019
70 5L2J 70E 0.04896 0.4241 12.7389
71 5L2J 6UL 0.04825 0.42333 12.7389
72 4D06 NAR 0.0134 0.41792 12.7389
73 1I82 BGC BGC 0.01119 0.4053 12.7389
74 1C5C TK4 0.004131 0.41425 13.3758
75 1JQI FAD 0.04138 0.40942 13.3758
76 4FFG LBS 0.001273 0.44468 14.0127
77 1YKD CMP 0.00509 0.43385 14.0127
78 2JEN GLC GLC BGC XYS BGC XYS 0.01173 0.42089 14.0127
79 5FXD H7Y 0.01336 0.41063 14.0127
80 5EOB 5QQ 0.01431 0.44694 14.6497
81 4DE9 VTP 0.008756 0.43924 14.6497
82 1MEX RAC 0.01009 0.41005 14.6497
83 4H6B 10Y 0.006503 0.40163 14.6497
84 1EPB REA 0.0008859 0.41597 15.2866
85 5I0U DCY 0.009382 0.41161 15.2866
86 1DMY AZM 0.01419 0.40025 15.2866
87 4IPH 1FJ 0.02392 0.40943 16.2602
88 4Q0K GA3 0.00004635 0.47244 17.8344
89 4TW7 37K 0.01754 0.41793 20.3125
90 5ND5 TPP 0.01794 0.41451 35.0318
91 4PSB GA3 0.00003046 0.57461 38.7097
Feedback