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Receptor
PDB id Resolution Class Description Source Keywords
4WN5 1.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE C-TERMINAL PER-ARNT-SIM (PASB) OF H 3ALPHA9 BOUND TO 18:1-1-MONOACYLGLYCEROL HOMO SAPIENS HIF-3ALPHA PAS DOMAIN MONOACYLGLYCEROL LIPID FATTY ACIDTRANSCRIPTION
Ref.: UNSATURATED FATTY ACIDS AS HIGH-AFFINITY LIGANDS OF C-TERMINAL PER-ARNT-SIM DOMAIN FROM THE HYPOXIA-IND FACTOR 3ALPHA SCI.REP. V. 5 12698 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:401;
A:401;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
P6G B:403;
A:405;
A:404;
B:404;
A:403;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
282.331 C12 H26 O7 C(COC...
MVC B:402;
A:402;
Valid;
Valid;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WN5 1.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE C-TERMINAL PER-ARNT-SIM (PASB) OF H 3ALPHA9 BOUND TO 18:1-1-MONOACYLGLYCEROL HOMO SAPIENS HIF-3ALPHA PAS DOMAIN MONOACYLGLYCEROL LIPID FATTY ACIDTRANSCRIPTION
Ref.: UNSATURATED FATTY ACIDS AS HIGH-AFFINITY LIGANDS OF C-TERMINAL PER-ARNT-SIM DOMAIN FROM THE HYPOXIA-IND FACTOR 3ALPHA SCI.REP. V. 5 12698 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4WN5 - MVC C21 H40 O4 CCCCCC/C=C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4WN5 - MVC C21 H40 O4 CCCCCC/C=C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4WN5 - MVC C21 H40 O4 CCCCCC/C=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MVC; Similar ligands found: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 MVC 1 1
2 OLC 0.958333 1
3 OLB 0.958333 1
4 78N 0.897959 1
5 78M 0.897959 1
6 GYM 0.770833 0.969697
7 1QW 0.770833 0.969697
8 NKP 0.655738 0.688889
9 1AG 0.62069 1
10 DR9 0.589041 0.733333
11 PGV 0.589041 0.733333
12 D3D 0.575342 0.733333
13 PGW 0.575342 0.733333
14 OZ2 0.573333 0.733333
15 P6L 0.56 0.733333
16 P3A 0.558442 0.733333
17 S12 0.555556 0.627451
18 PGM 0.546875 0.727273
19 D21 0.536232 0.652174
20 PAM 0.519231 0.617647
21 VCA 0.519231 0.617647
22 NKO 0.508197 0.666667
23 NKN 0.508197 0.666667
24 FAW 0.5 0.828571
25 DDR 0.5 0.828571
26 DGA 0.5 0.828571
27 L2C 0.5 0.828571
28 NER 0.490566 0.617647
29 ELA 0.490566 0.617647
30 OLA 0.490566 0.617647
31 ZPE 0.487179 0.603774
32 6OU 0.480519 0.603774
33 LOP 0.480519 0.603774
34 L9Q 0.480519 0.603774
35 3TF 0.464286 0.711111
36 MPG 0.460317 0.941176
37 TGL 0.457627 0.722222
38 RCL 0.453125 0.705882
39 1O2 0.452381 0.711111
40 LHG 0.452055 0.711111
41 PGT 0.452055 0.711111
42 B7N 0.451219 0.607843
43 LBR 0.447761 0.805556
44 PVC 0.446154 0.815789
45 VA 0.431034 0.617647
46 2JT 0.421053 0.882353
47 G2A 0.421053 0.882353
48 GP7 0.418605 0.603774
49 1L2 0.413043 0.711111
50 3WM 0.411765 0.885714
51 2WM 0.411765 0.885714
52 2WA 0.411765 0.885714
53 PGK 0.409639 0.666667
54 F57 0.405797 0.630435
55 LPP 0.405797 0.630435
56 3PH 0.405797 0.630435
57 6PH 0.405797 0.630435
58 7PH 0.405797 0.630435
59 AGA 0.402597 0.711111
60 PX8 0.4 0.608696
61 PX2 0.4 0.608696
62 7P9 0.4 0.630435
63 EIC 0.4 0.647059
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WN5; Ligand: MVC; Similar sites found with APoc: 286
This union binding pocket(no: 1) in the query (biounit: 4wn5.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1JGS SAL None
2 3WUD GLC GAL None
3 2BS5 BGC GAL FUC None
4 1UO5 PIH None
5 1XZ3 ICF None
6 1IS3 LAT None
7 4G7A AZM None
8 5JSP DQY None
9 3M3E GAL A2G NPO None
10 2XN5 FUN None
11 5NFB 8VT None
12 4CUB GAL NAG None
13 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
14 1C1L GAL BGC None
15 1RV1 IMZ None
16 6FA4 D1W None
17 4WUJ FMN None
18 3RGA LSB None
19 5OCG 9R5 None
20 1QIN GIP None
21 3A76 SPD None
22 1DTL BEP None
23 3WH2 FLC None
24 4WG0 CHD None
25 6FOF LAT None
26 5UC9 MYR None
27 4CSD MFU None
28 4O4Z N2O None
29 1P0Z FLC None
30 1ZNY GDP None
31 4ZU4 4TG None
32 2P7Q GG6 None
33 2BOS GLA GAL GLC None
34 1UO4 PIH None
35 5TFZ 7BC None
36 3SAO NKN None
37 3PNA CMP None
38 5X3R 7Y3 None
39 5LDQ NAP None
40 5H9P TD2 None
41 1TW4 CHD None
42 5XQW 8EU None
43 3RET SAL None
44 5GP0 GPP None
45 5C8W PCG None
46 2HPL ASP ASP LEU TYR GLY None
47 5NLD LBT None
48 4O9S 2RY None
49 1LFO OLA None
50 1OGX EQU None
51 3RET PYR None
52 5X80 SAL None
53 6F7X MFU None
54 2GJ3 FAD None
55 1VKF CIT None
56 4P8O 883 None
57 4F4S EFO None
58 1R1Q ACE ARG GLU PTR VAL ASN VAL None
59 2GBB CIT None
60 1J3R 6PG None
61 3SRV S19 None
62 4YLZ LAT NAG GAL 1.73913
63 2PR5 FMN 1.73913
64 1A78 TDG 2.6087
65 2D6M LBT 2.6087
66 3ZXE PGZ 2.6087
67 2E27 AB0 2.6087
68 2BHW NEX 2.6087
69 2Z6C FMN 2.6087
70 1U6R ADP 2.6087
71 2VFT SOR 2.6087
72 1MEX RAC 2.6087
73 2ZHL NAG GAL GAL NAG 2.6087
74 4WVW SLT 2.6087
75 5H9Q TD2 2.6087
76 5ISY NAD 2.6087
77 1YRX FMN 2.6087
78 2D5X L35 3.47826
79 2CIX CEJ 3.47826
80 6CB2 OLC 3.47826
81 6D61 4AA 3.47826
82 6E1Q CFA 3.47826
83 1QY1 PRZ 3.47826
84 6GBV FMN 3.47826
85 5CJF 520 3.47826
86 4UCC ZKW 4.34783
87 1WW5 SGA BGC 4.34783
88 3WG3 A2G GAL NAG FUC 4.34783
89 5C1M OLC 4.34783
90 4YVN EBS 4.34783
91 3FW3 ETS 4.34783
92 1ELI PYC 4.34783
93 2GJ5 VD3 4.34783
94 2HJR CIT 4.34783
95 3G08 FEE 4.34783
96 5OO5 UUA 4.34783
97 4B1M FRU FRU 4.34783
98 5FS0 5JC 4.34783
99 4WOE ADP 4.34783
100 3WMX THR 4.34783
101 6E08 NAP 4.34783
102 5NM7 GLY 4.34783
103 6BMM OLB 4.34783
104 5DG2 GAL GLC 5.21739
105 2YMZ LAT 5.21739
106 3WV6 GAL BGC 5.21739
107 5ML3 DL3 5.21739
108 4RF7 ARG 5.21739
109 1Y9Q MED 5.21739
110 4XCB AKG 5.21739
111 2V95 HCY 5.21739
112 5LIA 6XN 5.21739
113 1Y0G 8PP 5.21739
114 3H9R TAK 5.21739
115 5A3T MMK 5.21739
116 3X27 TRP 5.21739
117 2Z77 HE7 5.21739
118 4JGP PYR 5.21739
119 3HZT J60 5.21739
120 5UPK ANP 5.21739
121 1NKI PPF 5.21739
122 5FWJ MMK 5.21739
123 4KYS VIB 5.21739
124 4OYA 1VE 5.21739
125 1N5S ADL 5.35714
126 4X5S AZM 6.08696
127 3NV3 GAL NAG MAN 6.08696
128 4QM9 CYS 6.08696
129 2JIG PD2 6.08696
130 2WSA 646 6.08696
131 2WSA MYA 6.08696
132 4QXB OGA 6.08696
133 3HP9 CF1 6.08696
134 1UMZ BGC BGC XYS BGC XYS GAL 6.08696
135 3A7R LAQ 6.08696
136 1OS7 AKG 6.08696
137 1IND EOT 6.08696
138 3WUC GLC GAL 6.08696
139 1QFT HSM 6.08696
140 4JD3 PLM 6.08696
141 4JD3 COA 6.08696
142 1SQI 869 6.08696
143 4M1U A2G MBG 6.08696
144 4J36 1HR 6.08696
145 3ZW0 FUC 6.89655
146 3ZW2 NAG GAL FUC 6.89655
147 3ZW2 GAL FUC 6.89655
148 3ZW2 GLA NAG GAL FUC 6.89655
149 1SLT NDG GAL 6.95652
150 5GLT BGC GAL NAG GAL 6.95652
151 2QX0 PH2 6.95652
152 4D4U FUC GAL 6.95652
153 2ET1 GLV 6.95652
154 4L4J NAG NAG BMA MAN NAG 6.95652
155 4D4U FUC NDG GAL FUC 6.95652
156 4D4U FUC GAL NAG 6.95652
157 1MFD GLA MMA ABE 6.95652
158 4R38 RBF 6.95652
159 4D4U FUC GAL NDG FUC 6.95652
160 5LHT TIH 6.95652
161 2R5V HHH 6.95652
162 3RUG DB6 6.95652
163 3T4L ZEA 6.95652
164 3VOT ADP 6.95652
165 5YXC CIT 6.95652
166 5JO1 6LM 6.95652
167 6D6L FY4 6.95652
168 3P7N FMN 6.95652
169 5AE2 FYC 6.95652
170 5AE2 FAD 6.95652
171 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 7.07071
172 5X7Q ACR 7.82609
173 4COQ SAN 7.82609
174 1OJK GLC BGC 7.82609
175 1OJJ GLC GAL 7.82609
176 1DMY AZM 7.82609
177 2AG4 OLA 7.82609
178 2AG4 LP3 7.82609
179 1NGP NPA 7.82609
180 1JAY F42 7.82609
181 4QDC ASD 7.82609
182 1MJJ HAL 7.82609
183 2E40 LGC 7.82609
184 5O9W AKG 7.82609
185 3KYQ DPV 7.82609
186 5NEA 8V8 7.82609
187 5W1E PHB 7.82609
188 1SDW IYT 7.82609
189 5TZO 7V7 7.82609
190 5X7Q GLC GLC GLC GLC GLC 7.82609
191 5X7Q GLC GLC GLC GLC 7.82609
192 4Q0A 4OA 7.82609
193 1N07 FMN 7.82609
194 1MH5 HAL 7.82609
195 1OFZ FUC 7.82609
196 1OFZ FUL 7.82609
197 5FUI APY 8.69565
198 4QDF 30Q 8.69565
199 3DZ6 PUT 8.69565
200 3SCH TB6 8.69565
201 2F2U M77 8.69565
202 3V78 ET 8.69565
203 2A9G ARG 8.69565
204 2OMN IPH 8.69565
205 5T7I LAT NAG GAL 9.56522
206 3OYW TDG 9.56522
207 5HV0 AKG 9.56522
208 3PTG 932 9.56522
209 4D52 GXL 9.56522
210 4D52 GIV 9.56522
211 4UX9 ANP 9.56522
212 4KCT PYR 9.56522
213 1VA6 P2S 9.56522
214 1VA6 ADP 9.56522
215 3PUR 2HG 10.4348
216 3VQ2 LP4 LP5 MYR DAO 10.4348
217 4QPW XYP XYP XYP 10.4348
218 3KDU NKS 10.4348
219 5Y80 IRE 10.4348
220 1TD2 PXL 10.4348
221 6FXR AKG 11.3043
222 4YMJ 4EJ 11.3043
223 5FQK 6NT 11.3043
224 4OB0 PBC 11.3043
225 2X2M X2M 11.3043
226 1LSH PLD 11.3043
227 1HSR BHO 11.3043
228 3HAV ATP 12.1739
229 1DJX I3P 12.1739
230 2BP1 FLC 12.1739
231 4L3L 5FI 12.1739
232 2VAR KDF 12.1739
233 2VAR KDG 12.1739
234 3F3E LEU 12.1739
235 3ZJX BOG 13.0435
236 4AZC NGW 13.0435
237 4W9N TCL 13.0435
238 1TZD ADP 13.0435
239 5LWY OLB 13.0435
240 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 13.0435
241 5LX9 OLB 13.0435
242 3BXO UPP 13.0435
243 6GNO XDI 13.913
244 4MGA 27L 13.913
245 1W6O LAT 13.913
246 1GZW GAL BGC 13.913
247 4MGD 27N 13.913
248 3DLS ADP 13.913
249 3UUA 0CZ 13.913
250 5JWP AKG 13.913
251 1CHM CMS 13.913
252 2YNE NHW 14.7826
253 2YNE YNE 14.7826
254 5C5T AKG 14.7826
255 4WNP 3RJ 14.7826
256 5ZCO PGV 15.2941
257 1ULE GLA GAL NAG 15.6522
258 1UNB AKG 15.6522
259 1UNB PN1 15.6522
260 5OKT 9XK 15.6522
261 1I06 TZL 15.6522
262 2QL9 CIT 16.4948
263 4YGF AZM 16.5217
264 4FFG 0U8 16.5217
265 3KV4 OGA 16.5217
266 4BHN BH9 16.5217
267 5Z54 0HZ 17.3913
268 5EH0 5NW 17.3913
269 3LE7 ADE 18.2609
270 4OJ8 AKG 19.1304
271 1NX4 AKG 19.1304
272 4GCZ FMN 20
273 4B9K TG0 20.6186
274 1KGI T4A 20.8696
275 1T0S BML 20.8696
276 5K21 6QF 22.6087
277 4Y8D 49J 24.3478
278 2WKQ FMN 26.087
279 4F7E 0SH 26.9565
280 4EES FMN 28.6957
281 1N9L FMN 32.1101
282 3EWK FAD 32.1739
283 2Z6D FMN 32.1739
284 1ZOY UQ1 36.5217
285 3T50 FMN 37.3913
286 4Y24 TD2 38.2609
Pocket No.: 2; Query (leader) PDB : 4WN5; Ligand: MVC; Similar sites found with APoc: 59
This union binding pocket(no: 2) in the query (biounit: 4wn5.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1Y2F WAI None
2 3SAO DBH None
3 3KP6 SAL None
4 5AIG VPR None
5 4UMJ BFQ None
6 1ECM TSA None
7 5N0L ILE None
8 4OFG PCG None
9 5LY1 PPI 1.73913
10 4EUO ABU 1.73913
11 2WSB NAD 1.73913
12 2ZRU FMN 1.73913
13 2Z9I GLY ALA THR VAL 2.6087
14 3WIR BGC 4.34783
15 4JOB TLA 4.34783
16 3IT1 TLA 4.34783
17 3BPX SAL 5.21739
18 2Q8G AZX 6.08696
19 1RJW ETF 6.08696
20 5AVF TAU 6.08696
21 3QM1 ZYC 6.41509
22 3SCM LGN 6.95652
23 4WO4 JLS 7
24 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 7
25 5U98 1KX 7.07071
26 2W8Q SIN 7.82609
27 3I8T LBT 7.82609
28 4DE2 DN3 7.82609
29 4DE3 DN8 7.82609
30 2HY0 306 7.82609
31 3O94 NCA 7.82609
32 4Z87 GDP 7.82609
33 3NNT DQA 8.69565
34 4DC2 ADE 8.69565
35 3ANY 2A3 8.69565
36 1GVE CIT 8.69565
37 1N13 AG2 8.84956
38 2QQC AG2 8.92857
39 2OVW CBI 9.56522
40 3CEV ARG 9.56522
41 1F1V DHY 9.56522
42 3N9Q OGA 10.4348
43 3N9P OGA 10.4348
44 3N9O OGA 10.4348
45 4URG C2E 11.3043
46 4H6B 10Y 11.3043
47 2JC9 ADN 12.1739
48 2X32 OTP 13.0435
49 2X34 UQ8 13.0435
50 2YAJ 4HP 13.0435
51 4MG9 27K 13.913
52 1W6P NDG GAL 13.913
53 2Y69 CHD 14.7826
54 2FCU AKG 15.6522
55 5YVK 0HZ 17.3913
56 5A89 FMN 19.1304
57 5A89 ADP 19.1304
58 1Q7E MET 20
59 1DMH MCT 25.2174
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