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 1256 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 1068 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 922 families.
1 4WN5 - MVC C21 H40 O4 CCCCCC/C=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MVC; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 MVC 1 1
2 OLB 0.958333 1
3 OLC 0.958333 1
4 78N 0.897959 1
5 78M 0.897959 1
6 GYM 0.770833 0.969697
7 NKP 0.655738 0.688889
8 1AG 0.62069 1
9 DR9 0.589041 0.733333
10 PGV 0.589041 0.733333
11 PGW 0.575342 0.733333
12 OZ2 0.573333 0.733333
13 P6L 0.56 0.733333
14 P3A 0.558442 0.733333
15 S12 0.555556 0.627451
16 PGM 0.546875 0.727273
17 VCA 0.519231 0.617647
18 PAM 0.519231 0.617647
19 NKN 0.508197 0.666667
20 DDR 0.5 0.828571
21 L2C 0.5 0.828571
22 DGA 0.5 0.828571
23 ELA 0.490566 0.617647
24 NER 0.490566 0.617647
25 OLA 0.490566 0.617647
26 ZPE 0.487179 0.603774
27 L9Q 0.480519 0.603774
28 LOP 0.480519 0.603774
29 3TF 0.464286 0.711111
30 MPG 0.460317 0.941176
31 TGL 0.457627 0.722222
32 RCL 0.453125 0.705882
33 1O2 0.452381 0.711111
34 PGT 0.452055 0.711111
35 LHG 0.452055 0.711111
36 B7N 0.451219 0.607843
37 LBR 0.447761 0.805556
38 PVC 0.446154 0.815789
39 VA 0.431034 0.617647
40 G2A 0.421053 0.882353
41 2JT 0.421053 0.882353
42 GP7 0.418605 0.603774
43 1L2 0.413043 0.711111
44 3WM 0.411765 0.885714
45 2WM 0.411765 0.885714
46 2WA 0.411765 0.885714
47 PGK 0.409639 0.666667
48 6PH 0.405797 0.630435
49 7PH 0.405797 0.630435
50 3PH 0.405797 0.630435
51 LPP 0.405797 0.630435
52 AGA 0.402597 0.711111
53 EIC 0.4 0.647059
54 PX2 0.4 0.608696
55 7P9 0.4 0.630435
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WN5; Ligand: MVC; Similar sites found: 128
This union binding pocket(no: 1) in the query (biounit: 4wn5.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1EPB REA 0.0008946 0.4534 None
2 2XN5 FUN 0.002119 0.45017 None
3 4CUB GAL NAG 0.003467 0.44518 None
4 4WUJ FMN 0.0009175 0.44411 None
5 4XBT 3ZQ 0.001509 0.43875 None
6 5UC9 MYR 0.007074 0.42905 None
7 1P0Z FLC 0.01028 0.42723 None
8 4ZU4 4TG 0.00364 0.42557 None
9 3SAO NKN 0.00007959 0.42377 None
10 4DSU BZI 0.01233 0.42349 None
11 2BOS GLA GAL GLC 0.002472 0.42266 None
12 5TFZ 7BC 0.01033 0.42077 None
13 3PNA CMP 0.01128 0.41883 None
14 5LDQ NAP 0.01657 0.41476 None
15 1OGX EQU 0.008251 0.41305 None
16 5AIG VPR 0.01327 0.41105 None
17 1LFO OLA 0.007009 0.40548 None
18 4P8O 883 0.02354 0.40266 None
19 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.03217 0.40219 None
20 2GBB CIT 0.03029 0.40111 None
21 1J3R 6PG 0.0212 0.40101 None
22 3RGA LSB 0.001751 0.40018 None
23 2PR5 FMN 0.005601 0.40975 1.73913
24 5F3I 5UJ 0.01974 0.40644 1.73913
25 1A78 TDG 0.0006042 0.49545 2.6087
26 2D6M LBT 0.0008604 0.45648 2.6087
27 2E27 AB0 0.002169 0.44479 2.6087
28 2Z6C FMN 0.003185 0.42048 2.6087
29 2VFT SOR 0.01064 0.41577 2.6087
30 2ZHL NAG GAL GAL NAG 0.0131 0.40736 2.6087
31 4WVW SLT 0.01303 0.40735 2.6087
32 5H9Q TD2 0.01146 0.40684 2.6087
33 1QY1 PRZ 0.00357 0.41137 3.47826
34 5CJF 520 0.01817 0.40053 3.47826
35 4UCC ZKW 0.001788 0.47805 4.34783
36 2GJ5 VD3 0.002866 0.43038 4.34783
37 4YVN EBS 0.009966 0.42898 4.34783
38 3FW3 ETS 0.00589 0.4284 4.34783
39 3G08 FEE 0.01022 0.41956 4.34783
40 5OO5 UUA 0.005789 0.41635 4.34783
41 5FS0 5JC 0.01682 0.41006 4.34783
42 4WOE ADP 0.02129 0.40989 4.34783
43 3WMX THR 0.01253 0.4076 4.34783
44 3G5D 1N1 0.02362 0.40285 4.34783
45 5DG2 GAL GLC 0.0005429 0.48017 5.21739
46 2YMZ LAT 0.000567 0.4751 5.21739
47 3WV6 GAL BGC 0.00187 0.45622 5.21739
48 4JGP PYR 0.003899 0.44995 5.21739
49 5ML3 DL3 0.001185 0.44711 5.21739
50 5DA3 58V 0.009171 0.41895 5.21739
51 1Y0G 8PP 0.0075 0.41718 5.21739
52 3H9R TAK 0.01522 0.41225 5.21739
53 5A3T MMK 0.006695 0.40716 5.21739
54 3HZT J60 0.01865 0.40377 5.21739
55 1NKI PPF 0.02916 0.40197 5.21739
56 5FWJ MMK 0.02497 0.40135 5.21739
57 4OYA 1VE 0.03495 0.40014 5.21739
58 1N5S ADL 0.005938 0.41585 5.35714
59 4X5S AZM 0.003026 0.45752 6.08696
60 4QM9 CYS 0.004263 0.44311 6.08696
61 2JIG PD2 0.003959 0.44173 6.08696
62 4AZT LY2 0.003508 0.43944 6.08696
63 4QXB OGA 0.007571 0.42756 6.08696
64 3HP9 CF1 0.01295 0.42505 6.08696
65 5EW9 5VC 0.02404 0.42278 6.08696
66 3A7R LAQ 0.004384 0.42118 6.08696
67 1QFT HSM 0.008611 0.40492 6.08696
68 4JD3 PLM 0.01551 0.40489 6.08696
69 4JD3 COA 0.01415 0.40489 6.08696
70 1SQI 869 0.0111 0.4034 6.08696
71 2QX0 PH2 0.005472 0.4343 6.95652
72 4D4U FUC GAL 0.007028 0.43241 6.95652
73 4D4U FUC NDG GAL FUC 0.01191 0.42165 6.95652
74 4D4U FUC GAL NAG 0.01359 0.42106 6.95652
75 1MFD GLA MMA ABE 0.005858 0.42002 6.95652
76 4D4U FUC GAL NDG FUC 0.009439 0.41834 6.95652
77 2R5V HHH 0.008511 0.41637 6.95652
78 3IX8 TX3 0.004566 0.40857 6.95652
79 3VOT ADP 0.0159 0.40719 6.95652
80 4R38 RBF 0.002697 0.40622 6.95652
81 3P7N FMN 0.009147 0.40041 6.95652
82 5U98 1KX 0.02751 0.40251 7.07071
83 1OJJ GLC GAL 0.004504 0.43892 7.82609
84 1DMY AZM 0.005035 0.43648 7.82609
85 3ML5 AZM 0.008816 0.43123 7.82609
86 2E40 LGC 0.01562 0.41765 7.82609
87 3KYQ DPV 0.01541 0.4164 7.82609
88 1SDW IYT 0.01074 0.41151 7.82609
89 1N07 FMN 0.01028 0.40165 7.82609
90 5L2J 70E 0.01071 0.42612 8.69565
91 5FUI APY 0.005915 0.42562 8.69565
92 3V78 ET 0.01296 0.40759 8.69565
93 5T7I LAT NAG GAL 0.0008615 0.48367 9.56522
94 3OYW TDG 0.01226 0.42156 9.56522
95 3PUR 2HG 0.006034 0.44029 10.4348
96 4QPW XYP XYP XYP 0.003322 0.40993 10.4348
97 3KDU NKS 0.01523 0.40776 10.4348
98 4YMJ 4EJ 0.00555 0.44173 11.3043
99 5FQK 6NT 0.009894 0.42842 11.3043
100 1HSR BHO 0.02301 0.40229 11.3043
101 3HAV ATP 0.01695 0.41643 12.1739
102 1DJX I3P 0.01364 0.41047 12.1739
103 4L3L 5FI 0.005728 0.40872 12.1739
104 3F3E LEU 0.01292 0.4028 12.1739
105 3ZJX BOG 0.01769 0.41664 13.0435
106 4W9N TCL 0.02043 0.41003 13.0435
107 1TZD ADP 0.02536 0.40767 13.0435
108 4MGA 27L 0.003256 0.44686 13.913
109 1W6O LAT 0.00722 0.42178 13.913
110 4MGD 27N 0.007504 0.41498 13.913
111 3UUA 0CZ 0.01484 0.40866 13.913
112 1JL0 PUT 0.02575 0.40124 13.913
113 5C5T AKG 0.01326 0.41528 14.7826
114 4WNP 3RJ 0.01316 0.40354 14.7826
115 1I06 TZL 0.02554 0.40498 15.6522
116 4FFG 0U8 0.01333 0.41967 16.5217
117 3KV4 OGA 0.02992 0.40243 16.5217
118 3LE7 ADE 0.02418 0.40578 18.2609
119 4GCZ FMN 0.002613 0.42424 20
120 4B9K TG0 0.01093 0.41951 20.6186
121 1KGI T4A 0.00567 0.40151 20.8696
122 4Y8D 49J 0.01073 0.40065 24.3478
123 2WKQ FMN 0.002639 0.42405 26.087
124 4EES FMN 0.003048 0.41771 28.6957
125 1N9L FMN 0.001212 0.43883 32.1101
126 3EWK FAD 0.002356 0.40395 32.1739
127 1ZOY UQ1 0.02925 0.40138 36.5217
128 3T50 FMN 0.003434 0.41905 37.3913
Pocket No.: 2; Query (leader) PDB : 4WN5; Ligand: MVC; Similar sites found: 20
This union binding pocket(no: 2) in the query (biounit: 4wn5.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Y2F WAI 0.001021 0.48829 None
2 1VPD TLA 0.01967 0.41489 None
3 4XBT FLC 0.01336 0.40159 None
4 4OFG PCG 0.01669 0.40069 None
5 4EUO ABU 0.01428 0.40963 1.73913
6 2WSB NAD 0.01591 0.40441 1.73913
7 2Z9I GLY ALA THR VAL 0.03448 0.40174 2.6087
8 4JOB TLA 0.01334 0.41496 4.34783
9 1RJW ETF 0.01936 0.40343 6.08696
10 3SCM LGN 0.01149 0.4208 6.95652
11 2HY0 306 0.01537 0.40241 7.82609
12 1N13 AG2 0.02577 0.40567 8.84956
13 2OVW CBI 0.01332 0.41805 9.56522
14 3N9O OGA 0.01522 0.41882 10.4348
15 4H6B 10Y 0.01819 0.40674 11.3043
16 1SN0 T44 0.003978 0.43043 13.913
17 4MG9 27K 0.02793 0.40139 13.913
18 1W6P NDG GAL 0.01466 0.4003 13.913
19 2Y69 CHD 0.02752 0.4105 14.7826
20 1DMH MCT 0.01711 0.40808 25.2174
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