Receptor
PDB id Resolution Class Description Source Keywords
1EU1 1.3 Å EC: 1.8.99.- THE CRYSTAL STRUCTURE OF RHODOBACTER SPHAEROIDES DIMETHYLSUL REDUCTASE REVEALS TWO DISTINCT MOLYBDENUM COORDINATION ENVI RHODOBACTER SPHAEROIDES MOLYBDENUM MOLYBDENUM COFACTOR DMSO REDUCTASE MOLYBDOPTEOXIDOREDUCTASE
Ref.: THE 1.3 A CRYSTAL STRUCTURE OF RHODOBACTER SPHAEROI DIMETHYLSULFOXIDE REDUCTASE REVEALS TWO DISTINCT MO COORDINATION ENVIRONMENTS J.AM.CHEM.SOC. V. 122 7673 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6MO A:3000;
Part of Protein;
none;
submit data
95.94 Mo [Mo+6...
CD A:2006;
Invalid;
none;
submit data
112.411 Cd [Cd+2...
EPE A:2001;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
GLC A:2002;
A:2003;
A:2004;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
MGD A:1001;
A:1002;
Valid;
Valid;
none;
none;
submit data
740.557 C20 H26 N10 O13 P2 S2 c1nc2...
O A:3001;
A:3002;
Invalid;
Invalid;
none;
none;
submit data
15.999 O O
SO4 A:2005;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EU1 1.3 Å EC: 1.8.99.- THE CRYSTAL STRUCTURE OF RHODOBACTER SPHAEROIDES DIMETHYLSUL REDUCTASE REVEALS TWO DISTINCT MOLYBDENUM COORDINATION ENVI RHODOBACTER SPHAEROIDES MOLYBDENUM MOLYBDENUM COFACTOR DMSO REDUCTASE MOLYBDOPTEOXIDOREDUCTASE
Ref.: THE 1.3 A CRYSTAL STRUCTURE OF RHODOBACTER SPHAEROI DIMETHYLSULFOXIDE REDUCTASE REVEALS TWO DISTINCT MO COORDINATION ENVIRONMENTS J.AM.CHEM.SOC. V. 122 7673 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EU1 - GLC C6 H12 O6 C([C@@H]1[....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3DMR - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
2 4DMR - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
3 1DMS - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
4 1E5V - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
5 1E18 - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
6 1H5N - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
7 1E61 - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
8 1DMR - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
9 1E60 - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
10 1EU1 - GLC C6 H12 O6 C([C@@H]1[....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 3DMR - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
2 4DMR - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
3 1DMS - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
4 1E5V - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
5 1E18 - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
6 1H5N - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
7 1E61 - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
8 1DMR - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
9 1E60 - PGD C20 H24 N10 O13 P2 S2 c1nc2c(n1[....
10 1TMO - 2MD C20 H28 N10 O13 P2 S2 c1nc2c(n1[....
11 1EU1 - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL 1 1
2 BMA 1 1
3 GXL 1 1
4 GLA 1 1
5 ALL 1 1
6 GLC 1 1
7 BGC 1 1
8 GIV 1 1
9 MAN 1 1
10 WOO 1 1
11 32O 0.653846 0.866667
12 RIB 0.653846 0.866667
13 FUB 0.653846 0.866667
14 Z6J 0.653846 0.866667
15 AHR 0.653846 0.866667
16 BMA BMA MAN 0.545455 0.823529
17 GLA BGC 0.511628 0.848485
18 LAK 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 GLA GLC 0.511628 0.848485
23 GAL GAL 0.511628 0.848485
24 MLB 0.511628 0.848485
25 BMA GLA 0.511628 0.848485
26 BMA BMA BMA BMA BMA BMA MAN 0.5 0.823529
27 YDR 0.5 0.8
28 MAN BMA BMA BMA BMA BMA 0.5 0.823529
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC 0.488889 0.848485
31 MAN MAN MAN 0.488889 0.848485
32 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
33 BGP 0.461538 0.675
34 G6P 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 M6D 0.461538 0.675
38 BG6 0.461538 0.675
39 SHG 0.457143 0.875
40 GAF 0.457143 0.875
41 G2F 0.457143 0.875
42 X6X 0.457143 0.777778
43 2FG 0.457143 0.875
44 G3F 0.457143 0.875
45 PA1 0.457143 0.777778
46 1GN 0.457143 0.777778
47 GCS 0.457143 0.777778
48 2H5 0.457143 0.875
49 LB2 0.454545 0.848485
50 BGC BMA 0.454545 0.848485
51 BGC GAL 0.454545 0.848485
52 MAL 0.454545 0.848485
53 GLC GAL 0.454545 0.848485
54 M3M 0.454545 0.848485
55 GLA GAL 0.454545 0.848485
56 MAB 0.454545 0.848485
57 GLC BGC 0.454545 0.848485
58 BMA BMA 0.454545 0.848485
59 LBT 0.454545 0.848485
60 MAL MAL 0.454545 0.823529
61 CBK 0.454545 0.848485
62 GLA GLA 0.454545 0.848485
63 MAN GLC 0.454545 0.848485
64 CBI 0.454545 0.848485
65 N9S 0.454545 0.848485
66 GAL GLC 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 B2G 0.454545 0.848485
69 BGC GLC 0.454545 0.848485
70 LAT 0.454545 0.848485
71 GAL BGC 0.454545 0.848485
72 3MG 0.444444 0.875
73 TCB 0.444444 0.8
74 GLC SGC 0.444444 0.8
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 BGC BGC 0.431818 0.848485
78 2M4 0.431818 0.848485
79 MAN MAN 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CT3 0.416667 0.848485
84 GLC BGC GLC 0.416667 0.848485
85 MLR 0.416667 0.848485
86 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
87 GLC GLC GLC GLC GLC 0.416667 0.848485
88 GAL FUC 0.416667 0.848485
89 BMA BMA BMA 0.416667 0.848485
90 CTR 0.416667 0.848485
91 BGC GLC GLC 0.416667 0.848485
92 BGC GLC GLC GLC GLC 0.416667 0.848485
93 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
94 GLC GAL GAL 0.416667 0.848485
95 B4G 0.416667 0.848485
96 CEX 0.416667 0.848485
97 MAN BMA BMA BMA BMA 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
100 CTT 0.416667 0.848485
101 GLC GLC BGC 0.416667 0.848485
102 DXI 0.416667 0.848485
103 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
107 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
108 MTT 0.416667 0.848485
109 BMA MAN BMA 0.416667 0.848485
110 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
111 CE5 0.416667 0.848485
112 GAL GAL GAL 0.416667 0.848485
113 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
114 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
115 GLA GAL GLC 0.416667 0.848485
116 CE6 0.416667 0.848485
117 GLC BGC BGC BGC BGC 0.416667 0.848485
118 GLC BGC BGC 0.416667 0.848485
119 MAN BMA BMA 0.416667 0.848485
120 MT7 0.416667 0.848485
121 GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
122 CE8 0.416667 0.848485
123 CEY 0.416667 0.848485
124 BGC BGC BGC 0.408163 0.848485
125 BGC BGC BGC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 SGC SGC BGC 0.408163 0.8
128 GLC BGC BGC BGC 0.408163 0.848485
129 BGC BGC BGC ASO BGC BGC ASO 0.408163 0.848485
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 TRE 0.405405 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 BM3 0.404762 0.7
135 NDG 0.404762 0.7
136 NAG 0.404762 0.7
137 HSQ 0.404762 0.7
138 A2G 0.404762 0.7
139 NGA 0.404762 0.7
140 FUB AHR AHR 0.4 0.764706
141 AHR AHR AHR 0.4 0.764706
Ligand no: 2; Ligand: MGD; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 MGD 1 1
2 PGD O 0.706349 0.954023
3 2MD 0.694215 1
4 G1R 0.636364 0.880952
5 GP3 0.635514 0.892857
6 GNH 0.623853 0.880952
7 GSP 0.616071 0.894118
8 GDP 0.614679 0.891566
9 GTP 0.612613 0.891566
10 PGD 0.606061 0.963855
11 GCP 0.59292 0.870588
12 G2R 0.589744 0.860465
13 GNP 0.587719 0.870588
14 GMV 0.584071 0.870588
15 Y9Z 0.578512 0.813187
16 G 0.568807 0.879518
17 5GP 0.568807 0.879518
18 GFB 0.560976 0.882353
19 GDR 0.560976 0.882353
20 G3A 0.556452 0.892857
21 GKE 0.552846 0.882353
22 GDC 0.552846 0.882353
23 GDD 0.552846 0.882353
24 G5P 0.552 0.892857
25 GAV 0.550847 0.904762
26 GTG 0.548387 0.862069
27 GKD 0.547619 0.882353
28 MD1 0.547445 0.97619
29 6CK 0.544 0.862069
30 GP2 0.54386 0.860465
31 NGD 0.541985 0.882353
32 MTE 0.541284 0.855422
33 JB2 0.535433 0.882353
34 GDP MG 0.534483 0.827586
35 G2P 0.533898 0.860465
36 GPG 0.532787 0.882353
37 YGP 0.532258 0.895349
38 GDX 0.53125 0.892857
39 GPD 0.53125 0.852273
40 GDP BEF 0.529915 0.808989
41 BEF GDP 0.529412 0.8
42 GCP G 0.525 0.837209
43 JB3 0.522727 0.872093
44 FEG 0.518797 0.813187
45 ALF 5GP 0.516949 0.8
46 GTP MG 0.516667 0.827586
47 ZGP 0.514925 0.844444
48 CAG 0.507246 0.815217
49 GDP ALF 0.504065 0.8
50 GDP AF3 0.504065 0.8
51 PTE 0.503937 0.827586
52 U2G 0.496296 0.905882
53 G3D 0.495868 0.879518
54 G G 0.492063 0.858824
55 0O2 0.484127 0.879518
56 CG2 0.478261 0.905882
57 TPG 0.475862 0.879121
58 G4P 0.475806 0.879518
59 GDP 7MG 0.469697 0.83908
60 GMP 0.46789 0.785714
61 DBG 0.465753 0.872093
62 3GP 0.456897 0.845238
63 FE9 0.455172 0.852632
64 G1R G1R 0.445946 0.850575
65 G1G 0.438356 0.852273
66 G4M 0.435897 0.815217
67 G G U 0.433824 0.858824
68 GH3 0.433071 0.869048
69 I2C FE2 CMO CMO 0.431507 0.827957
70 G A A A 0.430556 0.848837
71 U A G G 0.427586 0.858824
72 DGT 0.417323 0.827586
73 GPX 0.415385 0.845238
74 2GP 0.408333 0.857143
75 DGI 0.408 0.827586
76 IDP 0.403226 0.86747
77 BGO 0.402778 0.850575
78 P2G 0.401639 0.790698
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EU1; Ligand: GLC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1eu1.bio1) has 1 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1EU1; Ligand: GLC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1eu1.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1EU1; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1eu1.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1EU1; Ligand: MGD; Similar sites found: 81
This union binding pocket(no: 4) in the query (biounit: 1eu1.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1D8C GLV 0.02246 0.43174 1.24481
2 1P7T PYR 0.04971 0.41029 1.36799
3 1AUA BOG 0.03458 0.41467 1.68919
4 1L1E SAH 0.011 0.41481 1.74216
5 1IM8 SAI 0.01413 0.40384 2.04918
6 4D79 ATP 0.00897 0.41892 2.53623
7 5MGZ SAH 0.01123 0.41128 2.54237
8 3FUU ADN 0.01081 0.41203 2.58303
9 5BW4 SAM 0.008676 0.42296 2.62172
10 2G50 ALA 0.04959 0.40807 2.64151
11 1V6A TRE 0.0328 0.41767 2.71084
12 3H8V ATP 0.01952 0.40317 2.73973
13 2H7C SIA 0.01011 0.43414 2.95203
14 1JG3 ADN 0.01521 0.40824 2.97872
15 3FZG SAM 0.02407 0.40493 3
16 5GM1 SAH 0.01094 0.40324 3.0303
17 4JZ8 CIT 0.04913 0.40713 3.47003
18 5FTW SAH 0.002982 0.43406 3.51562
19 2ZWA SAH 0.01279 0.40299 3.74101
20 5HWK BEZ 0.04547 0.40485 3.75
21 2QQF A1R 0.003134 0.42068 3.8961
22 2AJH MET 0.04336 0.41019 4.08163
23 3U31 NAD 0.0007617 0.4567 4.13793
24 5HJM MTA 0.01251 0.40914 4.26136
25 4K28 NAD 0.005869 0.40936 4.46097
26 1L5Y BEF 0.01112 0.42894 4.51613
27 3G2O SAM 0.01646 0.40663 4.74359
28 1XDS SAM 0.01222 0.42284 4.81283
29 1QZZ SAM 0.01493 0.41852 4.81283
30 4A6D SAM 0.01575 0.40455 5.09915
31 4RDI ATP 0.0123 0.41253 5.20833
32 4RDH AMP 0.01812 0.41095 5.20833
33 2Z4T C5P 0.02689 0.41276 5.25292
34 1ZQ9 SAM 0.01473 0.40889 5.26316
35 5A3B APR 0.002583 0.4213 5.28053
36 3N26 ARG 0.03003 0.41025 5.28455
37 4OBW SAM 0.01851 0.40425 5.44747
38 3MB5 SAM 0.007727 0.40976 5.4902
39 5AGR A52 0.02482 0.40429 5.60345
40 5N53 8NB 0.02092 0.42719 5.64103
41 3GXO SAH 0.0288 0.40429 5.69106
42 1LSS NAD 0.005501 0.42541 5.71429
43 5N8V KZZ 0.03334 0.41158 5.7971
44 2AL2 PEP 0.0243 0.41142 6.19266
45 3P2E SAH 0.006675 0.41843 6.22222
46 1ZGS XMM 0.02275 0.4182 6.26398
47 2NXE SAM 0.01631 0.40682 6.29921
48 1P31 EPU 0.008379 0.4203 6.31579
49 4M73 SAH 0.0022 0.40173 7.12166
50 1VBO MAN 0.04772 0.40293 7.38255
51 3LST SAH 0.0163 0.41662 7.47126
52 1D4O NAP 0.008285 0.40061 7.6087
53 2Q28 ADP 0.001257 0.45459 8.15603
54 2WG9 OCA 0.03959 0.41143 8.46154
55 3HCH RSM 0.04912 0.40689 9.58904
56 3Q9L ATP 0.01848 0.40732 9.61539
57 3RIY NAD 0.004919 0.40238 10.2564
58 2FK8 SAM 0.01419 0.40376 10.3774
59 1KQF MGD 0.0001634 0.44737 10.5128
60 1G8K MGD 0.000002212 0.41056 10.7692
61 1H0H MGD 0.0000008059 0.5233 12.5641
62 1H0H 2MD 0.0009016 0.42821 12.5641
63 2V2G BEZ 0.005458 0.46119 13.3047
64 3FGZ BEF 0.01041 0.44911 14.0625
65 4IF4 BEF 0.02531 0.4218 14.4231
66 1R27 MGD 0.001823 0.40046 14.8718
67 3EGI ADP 0.02697 0.42061 15.534
68 4NEC SAH 0.03386 0.40078 15.9091
69 2NYA MGD 0.0004394 0.41696 18.2051
70 5HX1 UMP 0.01651 0.43422 19.5652
71 4II2 ATP 0.01094 0.40883 21.6867
72 4YDD MGD 0.0000001633 0.42875 21.802
73 4YDD MD1 0.0000001633 0.42875 21.802
74 1M2K APR 0.002125 0.42193 24.498
75 2IVF MGD 0.0000001896 0.53576 25.7009
76 2IVF MD1 0.0004695 0.43067 25.7009
77 3ML1 MGD 0.00000219 0.40701 36.4103
78 2V3V MGD 0.00000253 0.53781 38.1743
79 2E7Z MGD 0.00004106 0.46603 38.5144
80 2IV2 MGD 0.000001324 0.50835 42.0979
81 2IV2 2MD 0.0004251 0.40729 42.0979
Pocket No.: 5; Query (leader) PDB : 1EU1; Ligand: GLC; Similar sites found: 29
This union binding pocket(no: 5) in the query (biounit: 1eu1.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YWV SSN 0.005937 0.43839 1.29032
2 3BIY 01K 0.003017 0.43336 1.31579
3 4COL DTP 0.004786 0.44639 1.5361
4 4TM3 FAD 0.02463 0.43567 1.58014
5 1NZY BCA 0.01707 0.40804 2.23048
6 1JXZ BCA 0.01754 0.4071 2.23048
7 4IRX INS 0.01451 0.41195 2.7027
8 3UDZ ADP 0.02951 0.40116 2.83976
9 3EYA FAD 0.03423 0.41098 2.91439
10 5SYM 71Q 0.009759 0.40297 3.47826
11 1LDN NAD 0.02515 0.40896 3.48101
12 1WK8 VMS 0.001868 0.40493 3.60825
13 3WKX FUB 0.04544 0.4022 3.8864
14 2DKH 3HB 0.02269 0.44945 3.91236
15 2DKH FAD 0.01833 0.44945 3.91236
16 1WUB OTP 0.0206 0.40613 3.93258
17 4AF5 CIT 0.005213 0.41906 4.21053
18 1T26 NAI 0.02574 0.4007 4.34783
19 1FWM CB3 0.007365 0.42253 4.54545
20 4JGP PYR 0.01826 0.40112 4.60829
21 3S5W FAD 0.02048 0.4279 5.39957
22 3QWI NAP 0.04713 0.41896 5.92593
23 5EEL MLA 0.002856 0.4203 8.33333
24 3WLE NAD 0.03565 0.41722 8.79765
25 1FL2 FAD 0.02252 0.41624 10.3226
26 4U0S ADP 0.01995 0.40011 10.4651
27 3AD8 NAD 0.0267 0.43378 15.1515
28 5A65 TPP 0.02994 0.40663 15.6682
29 2GAG NAD 0.02715 0.43621 18.1818
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