Receptor
PDB id Resolution Class Description Source Keywords
4BPM 2.08 Å EC: 5.3.99.3 CRYSTAL STRUCTURE OF A HUMAN INTEGRAL MEMBRANE ENZYME HOMO SAPIENS, SYNTHETIC CONSTRUCT ISOMERASE CANCER DRUG TARGET IN MESO CRYSTALLIZATION INFLAMMATION INHIBITOR LEUKOTRIENE C4 SYNTHASE LIPID METMEMBRANE-ASSOCIATED PROTEINS IN EICOSANOID AND GLUTATHIONE METABOLISM MAPAG MEMBRANE PROTEIN MPGES1 PAIN MICROCRYANOMALOUS DISPERSION SULFUR-SAD S-SAD
Ref.: CRYSTALLIZING MEMBRANE PROTEINS IN THE LIPIDIC MESO EXPERIENCE WITH HUMAN PROSTAGLANDIN E2 SYNTHASE 1 A EVOLVING STRATEGY. CRYST.GROWTH DES. V. 14 2034 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LVJ A:1173;
Valid;
none;
Ki = 2.4 nM
618.475 C27 H32 Cl2 F3 N5 O4 CC(C)...
GSH A:1172;
Valid;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BPM 2.08 Å EC: 5.3.99.3 CRYSTAL STRUCTURE OF A HUMAN INTEGRAL MEMBRANE ENZYME HOMO SAPIENS, SYNTHETIC CONSTRUCT ISOMERASE CANCER DRUG TARGET IN MESO CRYSTALLIZATION INFLAMMATION INHIBITOR LEUKOTRIENE C4 SYNTHASE LIPID METMEMBRANE-ASSOCIATED PROTEINS IN EICOSANOID AND GLUTATHIONE METABOLISM MAPAG MEMBRANE PROTEIN MPGES1 PAIN MICROCRYANOMALOUS DISPERSION SULFUR-SAD S-SAD
Ref.: CRYSTALLIZING MEMBRANE PROTEINS IN THE LIPIDIC MESO EXPERIENCE WITH HUMAN PROSTAGLANDIN E2 SYNTHASE 1 A EVOLVING STRATEGY. CRYST.GROWTH DES. V. 14 2034 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4BPM Ki = 2.4 nM LVJ C27 H32 Cl2 F3 N5 O4 CC(C)(C)C(....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BPM Ki = 2.4 nM LVJ C27 H32 Cl2 F3 N5 O4 CC(C)(C)C(....
2 4AL0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4YL3 ic50 = 3.94 uM 4U9 C23 H11 Br Cl F4 N3 c1cc(c(c(c....
4 5T36 ic50 = 0.043 uM 755 C18 H25 Cl N2 O3 CC(C)(C)C(....
5 5T37 ic50 = 0.241 uM 758 C16 H19 Cl N4 O2 CC(C)(C)C(....
6 5K0I ic50 = 0.002 uM 6PW C24 H33 N3 O3 Cc1cccc2c1....
7 5BQG ic50 = 17.4 uM 4UJ C16 H11 Cl N2 O S c1ccc(cc1)....
8 5BQI ic50 = 0.9 nM 4UL C23 H22 F5 N5 O2 Cc1c(nc([n....
9 5TL9 ic50 = 1 nM 7DN C30 H35 N3 O3 Cc1cccc2c1....
10 5BQH ic50 < 3 nM 4UK C22 H21 Cl F2 N4 O2 CC(C)C(=O)....
11 4AL1 - 48T C24 H27 N3 O7 S c1ccc(cc1)....
12 4YL0 ic50 = 1.59 uM 4DZ C23 H11 Cl N4 c1ccc2c(c1....
13 4YL1 ic50 = 2.58 uM 4U8 C28 H29 N O3 CC(C)Oc1cc....
14 4YK5 ic50 = 0.96 uM 4DV C34 H31 Cl F N O2 Cc1ccccc1c....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BPM Ki = 2.4 nM LVJ C27 H32 Cl2 F3 N5 O4 CC(C)(C)C(....
2 4AL0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4YL3 ic50 = 3.94 uM 4U9 C23 H11 Br Cl F4 N3 c1cc(c(c(c....
4 5T36 ic50 = 0.043 uM 755 C18 H25 Cl N2 O3 CC(C)(C)C(....
5 5T37 ic50 = 0.241 uM 758 C16 H19 Cl N4 O2 CC(C)(C)C(....
6 5K0I ic50 = 0.002 uM 6PW C24 H33 N3 O3 Cc1cccc2c1....
7 5BQG ic50 = 17.4 uM 4UJ C16 H11 Cl N2 O S c1ccc(cc1)....
8 5BQI ic50 = 0.9 nM 4UL C23 H22 F5 N5 O2 Cc1c(nc([n....
9 5TL9 ic50 = 1 nM 7DN C30 H35 N3 O3 Cc1cccc2c1....
10 5BQH ic50 < 3 nM 4UK C22 H21 Cl F2 N4 O2 CC(C)C(=O)....
11 4AL1 - 48T C24 H27 N3 O7 S c1ccc(cc1)....
12 4YL0 ic50 = 1.59 uM 4DZ C23 H11 Cl N4 c1ccc2c(c1....
13 4YL1 ic50 = 2.58 uM 4U8 C28 H29 N O3 CC(C)Oc1cc....
14 4YK5 ic50 = 0.96 uM 4DV C34 H31 Cl F N O2 Cc1ccccc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LVJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LVJ 1 1
Ligand no: 2; Ligand: GSH; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 TS5 0.573529 0.880952
16 GSB 0.528571 0.878049
17 0HH 0.528571 0.782609
18 GSO 0.521127 0.857143
19 BOB 0.493506 0.75
20 GTB 0.493333 0.631579
21 GBI 0.486842 0.782609
22 48T 0.481013 0.8
23 ESG 0.480519 0.62069
24 GTD 0.480519 0.6
25 L9X 0.480519 0.62069
26 1R4 0.474359 0.62069
27 GIP 0.474359 0.6
28 GPS 0.468354 0.72
29 GPR 0.468354 0.72
30 GBP 0.468354 0.6
31 GAZ 0.457831 0.679245
32 GVX 0.45679 0.8
33 HFV 0.447761 0.8
34 ASV 0.446154 0.9
35 GNB 0.445783 0.6
36 VB1 0.444444 0.9
37 W05 0.444444 0.923077
38 LZ6 0.436782 0.692308
39 ACV 0.430769 0.878049
40 BCV 0.424242 0.9
41 CDH 0.424242 0.818182
42 2G2 0.42029 0.615385
43 HGA 0.42 0.622222
44 MEQ 0.411765 0.658537
45 M8F 0.411765 0.837209
46 TS4 0.410256 0.804348
47 M9F 0.405797 0.837209
48 M2W 0.4 0.8
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BPM; Ligand: GSH; Similar sites found: 152
This union binding pocket(no: 1) in the query (biounit: 4bpm.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TMK T5A 0.00001085 0.52898 None
2 1UO5 PIH 0.0008806 0.51734 None
3 4FR3 0V4 0.00006708 0.47907 None
4 4FR3 LYS ARG ARG LYS SEP VAL 0.00006708 0.47907 None
5 1SS4 GSH 0.006763 0.47521 None
6 1BTN I3P 0.01052 0.45964 None
7 2PN6 GLN 0.0004755 0.44973 None
8 3RF4 FUN 0.001645 0.44466 None
9 1RSD PSB 0.006705 0.43803 None
10 3KPE TM3 0.007719 0.42664 None
11 2HMT NAI 0.001095 0.42132 None
12 4PNO U5P 0.00217 0.41927 None
13 1G6O ADP 0.0001495 0.45606 1.1236
14 3NOJ PYR 0.003928 0.43121 1.1236
15 2R7K AMZ 0.007116 0.41795 1.1236
16 2R7K ACP 0.007116 0.41795 1.1236
17 4IAE 1DX 0.003663 0.40507 1.1236
18 2GN2 C5P 0.003162 0.40491 1.1236
19 3MAG 3MA 0.004795 0.46607 1.68539
20 1CR1 TTP 0.0009603 0.43757 1.68539
21 1Y9Q MED 0.01082 0.4199 1.68539
22 2X61 NGA GAL SIA 0.00309 0.41275 1.68539
23 2X61 CH 0.001007 0.40703 1.68539
24 3IU9 T07 0.005351 0.40528 1.68539
25 4QN7 G39 0.001558 0.40358 1.68539
26 2D4N DUP 0.0002309 0.41185 1.97368
27 2ZWS PLM 0.01892 0.44225 2.24719
28 1I2B UPG 0.005591 0.43061 2.24719
29 1I2B NAD 0.005591 0.43061 2.24719
30 1I2B USQ 0.005591 0.43061 2.24719
31 1E4I NFG 0.00009884 0.42884 2.24719
32 2Q8H TF4 0.02554 0.41985 2.24719
33 1F8F NAD 0.001934 0.41816 2.24719
34 4HPP GLU 0.00113 0.40801 2.24719
35 3Q3C NAD 0.003571 0.40749 2.24719
36 1V5F TPP 0.03069 0.40727 2.24719
37 1V5F FAD 0.03069 0.40727 2.24719
38 4A8T PAO 0.006388 0.40469 2.24719
39 2XD9 XD9 0.009794 0.42478 2.39521
40 3S9K CIT 0.02748 0.44941 2.54237
41 5D6C 57S 0.002038 0.48111 2.80899
42 3K9W ADE 0.0002188 0.47368 2.80899
43 3K9W 4PS 0.0002188 0.47368 2.80899
44 1A5Z OXM 0.00271 0.46183 2.80899
45 1OD6 PNS 0.001003 0.42531 2.80899
46 1LTH NAD 0.001971 0.41624 2.80899
47 1RP0 AHZ 0.004156 0.41513 2.80899
48 1I0Z OXM 0.03399 0.41338 2.80899
49 1Q3Q ANP 0.003233 0.41055 2.80899
50 1XX4 BAM 0.01302 0.40848 2.80899
51 2C5S AMP 0.01075 0.40506 2.80899
52 3ZPG 5GP 0.04956 0.40479 2.80899
53 2BLE 5GP 0.00679 0.40241 2.80899
54 3OIG NAD 0.006961 0.40204 2.80899
55 1ZFJ IMP 0.01983 0.40189 2.80899
56 1CKM GTP 0.01257 0.40224 3.0303
57 2BJK NAD 0.00009219 0.46178 3.37079
58 3Q2I HP7 0.0002173 0.45566 3.37079
59 1WVC CTP 0.002078 0.43296 3.37079
60 2F3R G5P 0.0005045 0.43256 3.37079
61 1ZK4 AC0 0.002293 0.42915 3.37079
62 1ZK4 NAP 0.002293 0.42915 3.37079
63 2QXX TTP 0.0002928 0.42663 3.37079
64 1SAZ ACP 0.005665 0.41392 3.37079
65 4M6T SAM 0.001713 0.40577 3.37079
66 4IVG ANP 0.003611 0.40569 3.37079
67 4E28 9MZ 0.02247 0.40525 3.37079
68 1F7K UMP 0.0004029 0.41119 3.67647
69 2V5E SCR 0.0005094 0.51832 3.93258
70 1GR0 NAD 0.0002168 0.46321 3.93258
71 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.00008811 0.45944 3.93258
72 1BDB NAD 0.0004628 0.45014 3.93258
73 2XDQ MGX 0.01176 0.4373 3.93258
74 1DXY NAD 0.002051 0.43636 3.93258
75 4TSK NDP 0.001122 0.42785 3.93258
76 2RDT 2RD 0.004087 0.41411 3.93258
77 2RDT FMN 0.003495 0.40939 3.93258
78 1YBH FAD 0.01019 0.4089 3.93258
79 1DXY COI 0.0005148 0.40543 3.93258
80 3K37 BCZ 0.01153 0.40285 3.93258
81 3HPF GAE 0.001894 0.40089 3.93258
82 1SAY PYR 0.00003091 0.51506 4.49438
83 4M5P MLA 0.009393 0.45036 4.49438
84 3QVL 5HY 0.0002338 0.44666 4.49438
85 4HGP KDO 0.0005484 0.41798 4.49438
86 3LTW HLZ 0.01444 0.41412 4.49438
87 2OWZ F6P 0.001084 0.4133 4.49438
88 4QN6 LNV 0.001454 0.40691 4.49438
89 2BGM NAJ 0.005489 0.40418 4.49438
90 3SUC ATP 0.001935 0.40405 4.49438
91 1NPL MAN 0.0002214 0.40407 4.58716
92 1FX8 BOG 0.0001 0.45876 5.05618
93 3F81 STT 0.004316 0.45185 5.05618
94 3MMR ABH 0.0008346 0.4306 5.05618
95 1KW6 BPY 0.003714 0.41288 5.05618
96 1MVN FMN 0.001036 0.4128 5.05618
97 4M51 BEZ 0.04391 0.40175 5.05618
98 1ULE GLA GAL NAG 0.03862 0.40456 5.33333
99 1GXU 2HP 0.0000576 0.44713 5.49451
100 1JQ5 NAD 0.00001377 0.53197 5.61798
101 4RJK PYR 0.005597 0.47214 5.61798
102 3C2O NTM 0.000288 0.4676 5.61798
103 4G1V FAD 0.001436 0.44358 5.61798
104 1G7V PAI 0.0004163 0.42675 5.61798
105 4AF0 IMP 0.0009799 0.42293 5.61798
106 1XMV ADP 0.002148 0.41415 5.61798
107 1VQ2 DDN 0.003428 0.41409 5.61798
108 2NLI LAC 0.003092 0.40796 5.61798
109 2NLI FMN 0.003092 0.40796 5.61798
110 4AAW R84 0.003274 0.40541 5.61798
111 3TO7 COA 0.0004137 0.42564 5.7971
112 1OFH ADP 0.0001992 0.45446 6.17978
113 2P8B NSK 0.0009996 0.45381 6.17978
114 1JA9 NDP 0.0004242 0.45008 6.17978
115 4N02 FNR 0.0008875 0.42799 6.17978
116 4M7J KDA KDO KDO 0.01243 0.42591 6.17978
117 1QCA FUA 0.002905 0.41865 6.17978
118 1MH5 HAL 0.01206 0.41244 6.17978
119 1T10 F6P 0.01965 0.40299 6.17978
120 1EB9 HBA 0.006346 0.40565 6.48855
121 3FPZ AHZ 0.00521 0.41634 6.74157
122 1V7R CIT 0.04878 0.41154 6.74157
123 1Z34 2FD 0.00002918 0.47716 7.30337
124 1W55 C 0.0004654 0.43373 7.30337
125 1ME8 RVP 0.003988 0.42051 7.30337
126 1T0S BML 0.03372 0.40752 7.30337
127 1KGQ SCO 0.001131 0.43895 7.86517
128 1KGQ NPI 0.001064 0.43895 7.86517
129 1A8S PPI 0.004736 0.41283 7.86517
130 2JEN GLC GLC XYS XYS 0.002061 0.40935 7.86517
131 5T63 ALA ALA ALA ALA 0.00151 0.40121 7.86517
132 2GJ3 FAD 0.00007921 0.48022 8.33333
133 2IMP NAI 0.0008663 0.44433 8.42697
134 4A3R CIT 0.0008167 0.41249 8.42697
135 2RHW C0E 0.006788 0.40378 8.42697
136 4DA6 GA2 0.00002391 0.48318 8.98876
137 3O03 NAP 0.003218 0.41215 9.55056
138 4EKV BTN 0.0003477 0.42154 10.0629
139 4NVP 7CH 0.001399 0.40506 10.6742
140 1IZC PYR 0.0002393 0.40206 10.6742
141 4MWV BCZ 0.001699 0.40475 11.7978
142 4KCF AKM 0.002098 0.41363 12.3596
143 1K97 CIR 0.0106 0.40627 12.3596
144 1K97 ASP 0.0106 0.40627 12.3596
145 1NVV GNP 0.000756 0.43207 13.4831
146 2P2V CSF 0.003153 0.40768 15.1685
147 4HZX G39 0.0004358 0.4261 17.9775
148 3PHQ KDO 0.00004082 0.60894 20.7865
149 1XP8 AGS 0.0002643 0.43882 22.4719
150 3RO7 TDR 0.004964 0.42372 22.4719
151 3HZS M0E 0.00231 0.40475 28.0899
152 3LEO GSH 0.00000008766 0.52602 36.7742
Pocket No.: 2; Query (leader) PDB : 4BPM; Ligand: LVJ; Similar sites found: 37
This union binding pocket(no: 2) in the query (biounit: 4bpm.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BTN I3P 0.0008947 0.52615 None
2 1SS4 GSH 0.002643 0.49526 None
3 3KPE TM3 0.0004109 0.48756 None
4 1SS4 CIT 0.008229 0.46012 None
5 1RSD PSB 0.02868 0.40969 None
6 4PNO U5P 0.004625 0.40901 None
7 3NOJ PYR 0.002471 0.44229 1.1236
8 2GN2 C5P 0.001748 0.41652 1.1236
9 1CR1 TTP 0.002172 0.42072 1.68539
10 4F8L GAL 0.002272 0.49651 2.06897
11 2ZWS PLM 0.03248 0.43085 2.24719
12 1V5F FAD 0.009885 0.42291 2.24719
13 1V5F TPP 0.009885 0.42291 2.24719
14 5DS8 GLY 5CT GLY ALA 0.02671 0.41457 2.24719
15 2XD9 XD9 0.007031 0.42654 2.39521
16 3S9K CIT 0.04661 0.44016 2.54237
17 5D6C 57S 0.01232 0.44211 2.80899
18 1ZFJ IMP 0.002822 0.42902 2.80899
19 1XX4 BAM 0.007989 0.41991 2.80899
20 2ZO9 MLI 0.004924 0.41437 2.80899
21 2WGC SIA GAL BGC 0.01567 0.44895 3.50877
22 1DXY NAD 0.01464 0.40152 3.93258
23 4M5P MLA 0.02127 0.43321 4.49438
24 1O9U ADZ 0.02588 0.42153 4.49438
25 1MVN PCO 0.00218 0.41322 5.05618
26 3QDT A2G GAL 0.02098 0.41983 5.59441
27 3C2O NTM 0.007887 0.41113 5.61798
28 2QIA U20 0.002425 0.4093 5.61798
29 4RJK PYR 0.04934 0.4011 5.61798
30 1JQ5 NAD 0.03134 0.40008 5.61798
31 1Z34 2FD 0.0008662 0.42269 7.30337
32 1XE7 GUN 0.009841 0.44341 7.86517
33 2GJ3 FAD 0.007918 0.40494 8.33333
34 1IZC PYR 0.00005778 0.41252 10.6742
35 1LO8 4CA 0.001444 0.42259 12.766
36 3PHQ KDO 0.0004173 0.55266 20.7865
37 3RO7 TDR 0.00523 0.41893 22.4719
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