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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 1443 families.
1 4MA6 - 28E C15 H14 O6 c1cc(c(cc1....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 2QIM - ZEA C10 H13 N5 O C/C(=CCNc1....
2 5MXB - ML1 C13 H16 N2 O2 CC(=O)NCCc....
3 3E85 Kd = 4.2 uM BSU C13 H12 N2 O c1ccc(cc1)....
4 5MXW - ZEA C10 H13 N5 O C/C(=CCNc1....
5 4MA6 - 28E C15 H14 O6 c1cc(c(cc1....
6 4RYV - ZEA C10 H13 N5 O C/C(=CCNc1....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 2QIM - ZEA C10 H13 N5 O C/C(=CCNc1....
2 5MXB - ML1 C13 H16 N2 O2 CC(=O)NCCc....
3 3E85 Kd = 4.2 uM BSU C13 H12 N2 O c1ccc(cc1)....
4 5MXW - ZEA C10 H13 N5 O C/C(=CCNc1....
5 4JHG - ZEA C10 H13 N5 O C/C(=CCNc1....
6 4JHH - H35 C10 H9 N5 O c1cc(oc1)C....
7 4GY9 - ZIP C10 H13 N5 CC(=CCNc1c....
8 4MA6 - 28E C15 H14 O6 c1cc(c(cc1....
9 4A87 - NAR C15 H12 O5 c1cc(ccc1[....
10 4A8V - 2AN C16 H13 N O3 S c1ccc(cc1)....
11 4A86 - H35 C10 H9 N5 O c1cc(oc1)C....
12 4A85 - H35 C10 H9 N5 O c1cc(oc1)C....
13 4MNS - 2AX C15 H15 N O4 S C[C@H]1CS[....
14 4A83 - DXC C24 H40 O4 C[C@H](CCC....
15 4A80 - 2AN C16 H13 N O3 S c1ccc(cc1)....
16 1FM4 - DXC C24 H40 O4 C[C@H](CCC....
17 4A81 - DXC C24 H40 O4 C[C@H](CCC....
18 4A84 - DXC C24 H40 O4 C[C@H](CCC....
19 4RYV - ZEA C10 H13 N5 O C/C(=CCNc1....
20 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 28E 1 1
2 KXN 1 1
3 EGT 0.644068 1
4 DH2 0.434783 0.875
5 DQH 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 with APoc: 224
This union binding pocket(no: 1) in the query (biounit: 4ma6.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4R38 RBF None
2 2BOS GLA GAL GLC None
3 4MG7 27H None
4 2BOS GLA GAL None
5 1WBI BTN None
6 1NKI PPF None
7 5Y02 MXN None
8 5NLD LBT None
9 3EKK GS2 None
10 2GJ5 VD3 None
11 4EKQ NPO None
12 5CYV WCA None
13 2BJ4 OHT None
14 3N0Y APC None
15 6HDT BTN None
16 2IYG FMN None
17 1YRX FMN None
18 3UUD EST None
19 4OH4 ANP 1.27389
20 1QFT HSM 1.91083
21 6EOZ 58K 1.91083
22 4P5Z Q7M 1.91083
23 3FW4 CAQ 1.91083
24 4WW8 VD9 1.91083
25 4NPL AKG 1.91083
26 2WPU KYT 2.54777
27 1NRL SRL 2.54777
28 3PFG TLO 2.54777
29 3PFG SAM 2.54777
30 1DZK PRZ 2.54777
31 4KS7 X4Z 2.54777
32 5KD6 6C7 2.54777
33 4WUJ FMN 2.72109
34 1SWG BTN 3.125
35 2QQ0 ANP 3.18471
36 3SLS 77D 3.18471
37 4UDB CV7 3.18471
38 2ZMF CMP 3.18471
39 1ERB ETR 3.18471
40 2QQ0 ADP 3.18471
41 2QQ0 TMP 3.18471
42 1QIN GIP 3.18471
43 2WLG SOP 3.18471
44 4CUB GAL NAG 3.18471
45 5L7G 6QE 3.18471
46 6D6L FY4 3.18471
47 5BNS 4VM 3.18471
48 5DRB 5FJ 3.82166
49 3E2M E2M 3.82166
50 4QCK ASD 3.82166
51 5UI2 EQ3 3.82166
52 5GM5 CBI 3.82166
53 5DQ8 FLF 3.82166
54 1W31 SHO 3.82166
55 1F5F DHT 3.82166
56 4DI8 0GZ 3.82166
57 4DI8 0GY 3.82166
58 2FXD DR7 4.0404
59 4DOO DAO 4.4586
60 5KO1 6UY 4.4586
61 3P7N FMN 4.4586
62 4YZC STU 4.4586
63 4XDA RIB 4.4586
64 4XDA ADP 4.4586
65 6CAY ERG 4.4586
66 2V58 LZJ 4.4586
67 1UU6 BGC BGC BGC BGC 4.4586
68 1ITZ TPP 4.4586
69 5W4W 9WG 4.4586
70 1TFZ 869 4.4586
71 4GCZ FMN 4.4586
72 5XFV FMN 4.4586
73 3RI1 3RH 4.4586
74 2I7C AAT 4.4586
75 1ZB6 GST 4.4586
76 5H9Q TD2 4.51613
77 2Z6D FMN 4.61538
78 3JRS A8S 4.80769
79 2E56 MYR 4.86111
80 3KDJ A8S 4.9505
81 5A5W GUO 5.09554
82 1ZHX HC3 5.09554
83 3GE7 AFQ 5.09554
84 1MJJ HAL 5.09554
85 2XFH CL6 5.09554
86 2GQR ADP 5.09554
87 3ZRR PXG 5.09554
88 4BLW AMP 5.09554
89 5TA6 79D 5.09554
90 4GYI ADP 5.09554
91 5ANU 58T 5.09554
92 1MH5 HAL 5.09554
93 2IO8 ADP 5.09554
94 3PNL ADP 5.09554
95 3PQB VGP 5.09554
96 2A3I C0R 5.09554
97 3STD MQ0 5.09554
98 5TPV TYD 5.22876
99 5ML3 DL3 5.36913
100 2Z6C FMN 5.42636
101 3UN3 G16 5.73248
102 1QY1 PRZ 5.73248
103 2TPS TPS 5.73248
104 1NHZ 486 5.73248
105 4P6X HCY 5.73248
106 2GQS ADP 5.73248
107 4GJ3 0XP 5.73248
108 6FNU FAD 5.73248
109 2ZCQ B65 5.73248
110 2C49 ADN 5.73248
111 2VQD AP2 5.73248
112 2Z77 HE7 5.7554
113 1ULE GLA GAL NAG 6
114 3CYI ATP 6.36364
115 2WKQ FMN 6.36943
116 5O9X G16 6.36943
117 5GLT BGC GAL NAG GAL 6.36943
118 2G50 PYR 6.36943
119 2PVN P63 6.36943
120 2O4J VD4 6.36943
121 2PZI AXX 6.36943
122 3QP8 HL0 6.36943
123 5E2N V14 6.36943
124 5VCV 1N1 6.36943
125 1R9J TPP 6.36943
126 5JF2 SF7 6.36943
127 4QDF 30Q 6.36943
128 2HFN FMN 6.53595
129 5B09 4MX 6.73077
130 4I4B NAD 7.00637
131 2IV2 MGD 7.00637
132 6C1S EFV 7.00637
133 3B6R CRN 7.00637
134 2OKL BB2 7.00637
135 6BYM HC3 7.00637
136 3OKI OKI 7.00637
137 1KJ1 MAN 7.33945
138 1U6R IOM 7.64331
139 5AEW BNL 7.64331
140 5AE9 OKO 7.64331
141 1X0P FAD 7.69231
142 3T50 FMN 7.8125
143 1VRP IOM 8.28025
144 2WSA 646 8.28025
145 2WSA MYA 8.28025
146 2XK9 XK9 8.28025
147 1OLM VTQ 8.28025
148 1SQI 869 8.28025
149 2FHK MFN 8.28025
150 4PIO AVI 8.28025
151 2R40 EPH 8.28025
152 1ZK4 NAP 8.28025
153 1ZK4 AC0 8.28025
154 1I06 TZL 8.28025
155 4M1U A2G MBG 8.57143
156 2A4W BLM 8.69565
157 5UR6 8KM 8.9172
158 4WVO 3UZ 8.9172
159 3OBK PBG 8.9172
160 2YNE YNE 8.9172
161 2YNE NHW 8.9172
162 4XYM A12 8.9172
163 5MHB PBG 8.9172
164 6AM8 PLT 8.9172
165 2YNC YNC 8.9172
166 2CFC NAD 8.9172
167 5LI9 ACP 8.9172
168 4WVW SLT 9.02778
169 2PR5 FMN 9.09091
170 3A6T 8OG 9.30233
171 2X05 X05 9.55414
172 6ENO BJ8 9.55414
173 1OGX EQU 9.92366
174 1N6B DMZ 10.1911
175 5UR1 YY9 10.1911
176 5JSP DQY 10.1911
177 1WUB OTP 10.828
178 2R5T ANP 10.828
179 3SAO NKN 10.828
180 3VQ2 LP4 LP5 MYR DAO 11.465
181 2R5N RP5 11.465
182 2R5N TPP 11.465
183 5FI4 5XV 11.465
184 4FL3 ANP 11.465
185 3E8N ATP 12.1019
186 3E8N VRA 12.1019
187 3AMN CBI 12.1019
188 3AMN CBK 12.1019
189 3B1Q NOS 12.1019
190 1SU2 ATP 12.1019
191 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 12.1019
192 5WL1 D3D 12.7389
193 5WL1 CUY 12.7389
194 4D06 NAR 12.7389
195 1I82 BGC BGC 12.7389
196 6GBV FMN 13.0137
197 1C5C TK4 13.3758
198 1JQI FAD 13.3758
199 4FFG LBS 14.0127
200 1YKD CMP 14.0127
201 2JEN GLC GLC BGC XYS BGC XYS 14.0127
202 5FXD H7Y 14.0127
203 4EUU BX7 14.0127
204 2DM6 NAP 14.0127
205 5EOB 5QQ 14.6497
206 6MPT C30 14.6497
207 4H6B 10X 14.6497
208 1MEX RAC 14.6497
209 4H6B 10Y 14.6497
210 5XVG 8FX 15.2866
211 5I0U DCY 15.2866
212 1DMY AZM 15.2866
213 4IPH 1FJ 16.2602
214 4NW6 2NS 16.5605
215 1GT4 UNA 16.5605
216 4LA7 A1O 18.4713
217 3OJI PYV 18.4713
218 5YLT C7N 19.1083
219 5YLT SFG 19.1083
220 4TW7 37K 20.3125
221 3B99 U51 24.8408
222 2E27 AB0 26.8908
223 5ND5 TPP 35.0318
224 4PSB GA3 38.7097
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