Receptor
PDB id Resolution Class Description Source Keywords
3H0A 2.1 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF PEROXISOME PROLIFERATOR-ACTIVATED RECEP (PPARG) AND RETINOIC ACID RECEPTOR ALPHA (RXRA) IN COMPLEX R ETINOIC ACID, CO-ACTIVATOR PEPTIDE, AND A PARTIAL AGONIST HOMO SAPIENS PPAR TRANSCRIPTION NUCLEAR RECEPTOR FOLD TRANSCRIPTION REHORMONE GROWTH FACTOR RECEPTOR COMPLEX DNA-BINDING HOSTINTERACTION ISOPEPTIDE BOND METAL-BINDING NUCLEUS RECEPZINC-FINGER ACTIVATOR DIABETES MELLITUS DISEASE MUTATIONOBESITY PHOSPHOPROTEIN ACYLTRANSFERASE PROTO-ONCOGENE TRANSFERASE
Ref.: IDENTIFICATION OF A PPARDELTA AGONIST WITH PARTIAL ACTIVITY ON PPARGAMMA. BIOORG.MED.CHEM.LETT. V. 19 3550 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9RA A:500;
Valid;
none;
submit data
348.478 C24 H28 O2 Cc1cc...
D30 D:500;
Valid;
none;
Ki = 0.033 uM
570.619 C31 H29 F3 O5 S CCC#C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H0A 2.1 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF PEROXISOME PROLIFERATOR-ACTIVATED RECEP (PPARG) AND RETINOIC ACID RECEPTOR ALPHA (RXRA) IN COMPLEX R ETINOIC ACID, CO-ACTIVATOR PEPTIDE, AND A PARTIAL AGONIST HOMO SAPIENS PPAR TRANSCRIPTION NUCLEAR RECEPTOR FOLD TRANSCRIPTION REHORMONE GROWTH FACTOR RECEPTOR COMPLEX DNA-BINDING HOSTINTERACTION ISOPEPTIDE BOND METAL-BINDING NUCLEUS RECEPZINC-FINGER ACTIVATOR DIABETES MELLITUS DISEASE MUTATIONOBESITY PHOSPHOPROTEIN ACYLTRANSFERASE PROTO-ONCOGENE TRANSFERASE
Ref.: IDENTIFICATION OF A PPARDELTA AGONIST WITH PARTIAL ACTIVITY ON PPARGAMMA. BIOORG.MED.CHEM.LETT. V. 19 3550 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 3H0A Ki = 0.033 uM D30 C31 H29 F3 O5 S CCC#CCOc1c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 3H0A Ki = 0.033 uM D30 C31 H29 F3 O5 S CCC#CCOc1c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3H0A Ki = 0.033 uM D30 C31 H29 F3 O5 S CCC#CCOc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9RA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9RA 1 1
Ligand no: 2; Ligand: D30; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 D30 1 1
2 D32 0.551402 0.854167
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3H0A; Ligand: 9RA; Similar sites found: 106
This union binding pocket(no: 1) in the query (biounit: 3h0a.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AQT RCO 0.003841 0.4426 3.26531
2 1SBR VIB 0.01629 0.41008 3.5
3 4N6H EJ4 0.01726 0.40879 3.50877
4 3HYW DCQ 0.02074 0.4086 3.50877
5 4NKW PLO 0.00926 0.40175 3.67647
6 4V3I ASP LEU THR ARG PRO 0.01491 0.41802 3.89105
7 4R29 SAM 0.01386 0.405 4.01786
8 4QEK GLC 0.01382 0.40624 4.04412
9 5UC9 MYR 0.008371 0.42007 4.86726
10 3H4V DVP 0.009173 0.41369 5.26316
11 5KDX GAL TNR 0.02725 0.40442 5.70175
12 4IA6 EIC 0.02697 0.40021 5.70175
13 1A05 IPM 0.002689 0.45282 6.61765
14 4P3H 25G 0.001526 0.42859 6.73575
15 5V4R MGT 0.02099 0.40899 6.79012
16 1XX4 BAM 0.02887 0.40008 6.89655
17 1TV5 N8E 0.02163 0.40646 6.98529
18 3HP9 CF1 0.02402 0.4023 7.01754
19 2B7N NTM 0.01321 0.41627 7.35294
20 4MRP GSH 0.01102 0.41385 7.35294
21 2OFV 242 0.01099 0.41162 7.35294
22 2JAP J01 0.01624 0.40577 7.69231
23 3GL0 HXX 0.001622 0.44498 7.89474
24 5J32 IPM 0.00683 0.4318 8.08823
25 2QCX PF1 0.01267 0.4181 8.45588
26 5XNA SHV 0.01942 0.4 8.69565
27 3TL1 JRO 0.006107 0.43182 8.80503
28 1UO5 PIH 0.001299 0.46112 8.82353
29 1RTW MP5 0.01403 0.41339 10
30 1NF8 BOG 0.01972 0.40926 10.1449
31 1NF8 ISC 0.0123 0.40351 10.1449
32 5OCA 9QZ 0.01354 0.40649 10.3175
33 5KOD IAC 0.0003913 0.48006 11.4035
34 1T0S BML 0.02535 0.41249 11.6279
35 3KP6 SAL 0.02813 0.40024 11.9205
36 4IGH 1EA 0.0436 0.40412 12.2807
37 4IGH FMN 0.0436 0.40412 12.2807
38 4IGH ORO 0.0436 0.40412 12.2807
39 2VWA PTY 0.02708 0.40296 12.8713
40 1RL4 BL5 0.02655 0.40482 13.2979
41 3DFR MTX 0.008487 0.41113 14.1975
42 3N7S 3N7 0.02014 0.40513 14.5833
43 1XVB 3BR 0.003653 0.433 14.7059
44 3KO0 TFP 0.01168 0.40152 16.8317
45 5CKS GAL 0.01076 0.41843 22.0588
46 2Y69 CHD 0.008973 0.42844 22.8571
47 1NHZ 486 0.00001833 0.48576 24.5614
48 5G5W R8C 0.000007871 0.47014 24.5614
49 4LSJ LSJ 0.000000817 0.5747 27.6316
50 1M2Z DEX 0.00000667 0.52009 27.6316
51 4P6W MOF 0.000006984 0.50219 27.6316
52 4P6X HCY 0.00001371 0.51902 28.5088
53 3RY9 1CA 0.000000357 0.59192 29.8246
54 5UFS 1TA 0.000002418 0.52194 29.8246
55 3GN8 DEX 0.000006278 0.52158 29.8246
56 4E2J MOF 0.00000272 0.51844 29.8246
57 1SR7 MOF 0.000002146 0.57641 30.2632
58 4OAR 2S0 0.000003612 0.53125 30.2632
59 3WBG 2AN 0.003164 0.42273 32.6797
60 2Q1H AS4 0.0000003206 0.58643 33.3333
61 5E7V M7E 0.0001616 0.48812 35.6618
62 4Q0A 4OA 0.001415 0.43 35.6618
63 5LGA 6VH 0.0001281 0.40317 35.6618
64 3KFC 61X 0.0001707 0.40887 36.8421
65 3L0E G58 0.000756 0.4053 37.1542
66 5L7G 6QE 0.0000000206 0.6011 37.2807
67 4UDB CV7 0.0000001125 0.55356 37.2807
68 1DB1 VDX 0.00249 0.43875 37.4517
69 5HZ9 5M8 0.004363 0.40899 37.7778
70 2AX9 BHM 0.000005661 0.41242 39.0351
71 3V49 PK0 0.0000404 0.46208 39.4737
72 5APJ 76E 0.0002753 0.40855 40.2256
73 5APK 76E 0.00004382 0.44216 40.3774
74 4WPF 3SN 0.001977 0.40625 40.5303
75 5NTW 98N 0.0003233 0.40639 41.6342
76 5DX3 EST 0.000000104 0.64207 41.6667
77 5DXG EST 0.0000001224 0.63876 41.6667
78 5DXE EST 0.0000001759 0.62222 41.6667
79 5IXK 6EW 0.0002305 0.45736 41.6667
80 1FCZ 156 0.0002542 0.43382 42.1053
81 4ZOM 4Q3 0.0002751 0.47033 42.2222
82 5K13 6Q7 0.00008801 0.46641 42.5439
83 2LBD REA 0.0002043 0.43215 42.5439
84 3KMZ EQO 0.0002853 0.41811 42.5439
85 4MG7 27H 0.000000005132 0.67272 42.9825
86 4J26 EST 0.00000004186 0.66065 42.9825
87 4MG8 27J 0.00000004317 0.65022 42.9825
88 4J24 EST 0.00000007635 0.64839 42.9825
89 3OLL EST 0.00000005635 0.63576 42.9825
90 5HYR EST 0.0000001082 0.63191 42.9825
91 2QA8 GEN 0.0000001593 0.62421 42.9825
92 4MGB XDH 0.00000003763 0.61754 42.9825
93 4TUZ 36J 0.0000003711 0.61611 42.9825
94 4TV1 36M 0.00000182 0.61083 42.9825
95 2QZO KN1 0.0000000875 0.61063 42.9825
96 4MGD 27N 0.000004245 0.55877 42.9825
97 4MGA 27L 0.00003558 0.54735 42.9825
98 4MG9 27K 0.0000005077 0.51756 42.9825
99 2QE4 JJ3 0.0000004342 0.40456 43.8596
100 2BJ4 OHT 0.0000002729 0.5786 44.7368
101 1XAP TTB 0.00006713 0.47882 44.7368
102 1N4H REA 0.0009402 0.42068 45.5598
103 2YJD YJD 0.0000002975 0.60336 46.1538
104 1YMT DR9 0.000017 0.53023 48.2456
105 1NQ7 ARL 0.00349 0.40761 48.3607
106 1ZDT PEF 0.00004333 0.44782 49.1228
107 4QJR PIZ 0.00006825 0.44696 50
108 4S15 4D8 0.001165 0.4227 50
Pocket No.: 2; Query (leader) PDB : 3H0A; Ligand: D30; Similar sites found: 145
This union binding pocket(no: 2) in the query (biounit: 3h0a.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.005698 0.44789 None
2 2NLQ GLY 0.0241 0.42414 None
3 4IEH 1E9 0.002166 0.4204 1.77515
4 3L1N PLM 0.02126 0.41488 2.06186
5 2HI4 BHF 0.01271 0.40329 2.63158
6 3SQP 3J8 0.04455 0.40069 2.63158
7 3RDE OYP 0.004887 0.41196 2.94118
8 3AJ6 NGA 0.02223 0.41876 3.07018
9 1XMY ROL 0.03067 0.40242 3.07018
10 4UYG 73B 0.04002 0.40027 3.18471
11 3AQT RCO 0.002862 0.46495 3.26531
12 5VRH OLB 0.009621 0.43647 3.50877
13 3B6C SDN 0.01257 0.42694 3.50877
14 4ZGR NGA GAL 0.01751 0.42105 3.50877
15 3HYW DCQ 0.04249 0.40017 3.50877
16 3KYQ DPV 0.03847 0.40118 3.51759
17 1J78 OLA 0.02467 0.41105 3.67647
18 4NKW PLO 0.009887 0.40497 3.67647
19 2OKL BB2 0.01238 0.4038 3.78378
20 4V3I ASP LEU THR ARG PRO 0.01073 0.43792 3.89105
21 5E5U MLT 0.007811 0.4525 3.94737
22 1Y7P RIP 0.00987 0.40885 4.03587
23 2FDW D3G 0.01742 0.41511 4.04412
24 4DR9 BB2 0.005584 0.42334 4.16667
25 4JHG ZEA 0.01217 0.40753 4.16667
26 1TLG GAL 0.03723 0.40717 4.8
27 3LA3 2FT 0.01758 0.42111 4.82456
28 2XHK AKG 0.02706 0.40932 4.95496
29 1I0B PEL 0.01194 0.43519 5.14706
30 2D24 XYS XYS 0.01775 0.42808 5.26316
31 5U9J GER 0.03941 0.40062 5.32544
32 3G5K BB2 0.009515 0.41253 5.46448
33 3G58 988 0.02781 0.40082 5.51471
34 4IA6 EIC 0.01339 0.43249 5.70175
35 3R9V DXC 0.01628 0.42255 5.70175
36 2X1L MET 0.03048 0.40848 5.72519
37 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.003017 0.47564 5.88235
38 4Q86 AMP 0.01621 0.40514 5.88235
39 5N49 8LW 0.03668 0.40229 5.92593
40 5VOM 9GY 0.02548 0.41071 6.04027
41 5K53 STE 0.01016 0.4013 6.14035
42 4LH7 NMN 0.01313 0.42854 6.25
43 4LH7 1X8 0.03912 0.40401 6.25
44 5CQG 55C 0.01376 0.43385 6.57895
45 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01577 0.4243 6.57895
46 1UBY DMA 0.007203 0.41457 6.57895
47 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.008495 0.42669 6.66667
48 5KAU RHQ 0.009643 0.40546 6.66667
49 5V4R MGT 0.007739 0.44506 6.79012
50 5JWM 6ON 0.02099 0.41094 6.92308
51 2Z49 AMG 0.01617 0.41999 6.98529
52 1TV5 N8E 0.02196 0.41413 6.98529
53 5I49 2KH 0.02873 0.40011 7.01754
54 4LWU 20U 0.00985 0.41549 7.05882
55 3I6B KDO 0.02761 0.40886 7.22222
56 5CAD PCA 0.03479 0.40187 7.35294
57 4COL DTP 0.004941 0.42581 7.45614
58 5FUS DAO 0.01891 0.40549 7.72059
59 4UYF 73B 0.00682 0.43752 7.79221
60 2YDW WSH 0.008537 0.42241 7.84314
61 4F4S EFO 0.02017 0.4161 7.89474
62 5LUN ARG 0.02621 0.40595 7.89474
63 3BPX SAL 0.01378 0.4235 8.10811
64 3E3U NVC 0.007797 0.42034 8.12183
65 5UEX 89D 0.01978 0.401 8.25688
66 5DCH 1YO 0.01286 0.428 8.33333
67 4OKD GLC GLC GLC 0.0388 0.40565 8.33333
68 4RQL SNE 0.02709 0.40522 8.33333
69 3W54 RNB 0.01543 0.40617 8.77193
70 5CX6 CDP 0.001458 0.47941 8.82353
71 1UO5 PIH 0.01437 0.42072 8.82353
72 1UO4 PIH 0.009935 0.41339 8.82353
73 4FLP JQ1 0.003786 0.45105 9.2437
74 5LWY OLA 0.004479 0.42036 9.34579
75 4ZGM 32M 0.01069 0.43895 9.83607
76 1NF8 BOG 0.02931 0.40931 10.1449
77 4LO2 GAL BGC 0.01072 0.43821 10.2041
78 5CHR 4NC 0.005431 0.44813 10.219
79 5OCA 9QZ 0.006981 0.4577 10.3175
80 4I67 G G G RPC 0.02391 0.40413 10.3448
81 2HHP FLC 0.003443 0.43257 10.5263
82 2QQD AG2 0.02311 0.41296 10.7143
83 4RLT FSE 0.009872 0.41932 10.7595
84 4BJX 73B 0.02061 0.4156 11.1111
85 5IDB BMA 0.02984 0.40455 11.2676
86 5IDB MAN 0.02984 0.40455 11.2676
87 5KOD IAC 0.003404 0.45483 11.4035
88 2QLX RM4 0.03199 0.40005 12.037
89 3N9Q OGA 0.03536 0.40237 12.1324
90 3QKD HI0 0.004006 0.41246 12.1547
91 2VWA PTY 0.005071 0.4493 12.8713
92 2ZQO NGA 0.04284 0.40107 13.0769
93 5UGW GSH 0.001736 0.47398 13.1429
94 1RL4 BL5 0.003308 0.45237 13.2979
95 4HBM 0Y7 0.002506 0.43955 13.3333
96 3EYK EYK 0.005434 0.46364 13.3721
97 1N8V BDD 0.01438 0.41133 13.3929
98 2RIF AMP 0.01548 0.40611 13.4752
99 1D6Z HY1 0.03658 0.41116 13.6029
100 1YRE COA 0.01277 0.40319 13.7056
101 3DFR MTX 0.02379 0.40059 14.1975
102 2WH8 II2 0.02772 0.4047 14.4737
103 2XKO AKG 0.03711 0.40287 14.6067
104 4X8D AVI 0.004071 0.46036 14.7059
105 1XVB 3BR 0.01528 0.41391 14.7059
106 2YLD CMO 0.01496 0.42419 15.748
107 5MBC FMN 0.01215 0.40757 15.7895
108 4OAS 2SW 0.005577 0.42728 16.6667
109 1G27 BB1 0.01236 0.40064 17.2619
110 5CX8 TG6 0.04618 0.40052 17.2794
111 4YSX E23 0.007382 0.43912 18.0851
112 2XN5 FUN 0.01698 0.41161 20
113 5W97 CHD 0.009496 0.43516 20.1835
114 2Y69 CHD 0.01202 0.42876 22.8571
115 5MWE TCE 0.01483 0.42315 22.8571
116 5G5W R8C 0.001784 0.41456 24.5614
117 3RY9 1CA 0.008132 0.41216 29.8246
118 4E2J MOF 0.005083 0.41123 29.8246
119 3GN8 DEX 0.01041 0.40085 29.8246
120 5L7G 6QE 0.006605 0.40332 37.2807
121 5X8Q 82R 0.0004137 0.45389 39.5349
122 5APJ 76E 0.00155 0.40776 40.2256
123 5APK 76E 0.001011 0.41923 40.3774
124 4WPF 3SN 0.004811 0.4032 40.5303
125 5NTW 98N 0.00289 0.40638 41.6342
126 5DXG EST 0.002371 0.44954 41.6667
127 5DX3 EST 0.002849 0.44565 41.6667
128 5DXE EST 0.003502 0.43692 41.6667
129 4ZOM 4Q3 0.0005594 0.46986 42.2222
130 5K13 6Q7 0.007956 0.40287 42.5439
131 4MGA 27L 0.0005345 0.51281 42.9825
132 4TV1 36M 0.0007832 0.49026 42.9825
133 4J26 EST 0.002105 0.45206 42.9825
134 4TUZ 36J 0.002158 0.45153 42.9825
135 4J24 EST 0.002937 0.44501 42.9825
136 4MGD 27N 0.002441 0.44438 42.9825
137 4MG8 27J 0.002741 0.44198 42.9825
138 5HYR EST 0.003451 0.43722 42.9825
139 2QA8 GEN 0.004699 0.43083 42.9825
140 3OLL EST 0.005136 0.42503 42.9825
141 4MG7 27H 0.004668 0.42316 42.9825
142 2QZO KN1 0.01054 0.40373 42.9825
143 2BJ4 OHT 0.009541 0.4025 44.7368
144 1N4H REA 0.004049 0.41226 45.5598
145 2YJD YJD 0.003711 0.43161 46.1538
146 4S15 4D8 0.003501 0.41818 50
147 2Z7I 742 0.01523 0.40965 50
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