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Receptor
PDB id Resolution Class Description Source Keywords
3FC4 1.79 Å EC: 1.2.3.1 ETHYLENE GLYCOL INHIBITED FORM OF ALDEHYDE OXIDOREDUCTASE FROM DESULFOVIBRIO GIGAS DESULFOVIBRIO GIGAS MO-ETHYLENE GLYCOL ADDUCT 2FE-2S FAD FLAVOPROTEIN IRON IRON-SULFUR METAL-BINDING MOLYBDENUM NAD OXIDOREDUCTASE
Ref.: KINETIC, STRUCTURAL, AND EPR STUDIES REVEAL THAT ALDEHYDE OXIDOREDUCTASE FROM DESULFOVIBRIO GIGAS DOES NOT NEED A SULFIDO LIGAND FOR CATALYSIS AND GIVE EVIDENCE FOR A DIRECT MO-C INTERACTION IN A BIOLOGICAL SYSTEM. J.AM.CHEM.SOC. V. 13
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:916;
A:918;
A:920;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
EDO A:910;
A:911;
A:912;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 1.9 mM
62.068 C2 H6 O2 C(CO)...
FES A:908;
A:909;
Part of Protein;
Part of Protein;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
MG A:915;
A:917;
A:919;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PCD A:921;
Invalid;
none;
submit data
844.471 C19 H26 Mo N8 O16 P2 S2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FC4 1.79 Å EC: 1.2.3.1 ETHYLENE GLYCOL INHIBITED FORM OF ALDEHYDE OXIDOREDUCTASE FROM DESULFOVIBRIO GIGAS DESULFOVIBRIO GIGAS MO-ETHYLENE GLYCOL ADDUCT 2FE-2S FAD FLAVOPROTEIN IRON IRON-SULFUR METAL-BINDING MOLYBDENUM NAD OXIDOREDUCTASE
Ref.: KINETIC, STRUCTURAL, AND EPR STUDIES REVEAL THAT ALDEHYDE OXIDOREDUCTASE FROM DESULFOVIBRIO GIGAS DOES NOT NEED A SULFIDO LIGAND FOR CATALYSIS AND GIVE EVIDENCE FOR A DIRECT MO-C INTERACTION IN A BIOLOGICAL SYSTEM. J.AM.CHEM.SOC. V. 13
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SIJ - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
2 4C7Y - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
3 4US9 - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
4 4USA - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
5 3FAH Ki = 26.8 mM GOL C3 H8 O3 C(C(CO)O)O
6 4US8 - HBX C7 H6 O c1ccc(cc1)....
7 4C7Z - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
8 4C80 - PCD PEO n/a n/a
9 1VLB - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
10 3L4P - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
11 3FC4 Ki = 1.9 mM EDO C2 H6 O2 C(CO)O
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SIJ - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
2 4C7Y - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
3 4US9 - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
4 4USA - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
5 3FAH Ki = 26.8 mM GOL C3 H8 O3 C(C(CO)O)O
6 4US8 - HBX C7 H6 O c1ccc(cc1)....
7 4C7Z - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
8 4C80 - PCD PEO n/a n/a
9 1VLB - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
10 3L4P - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
11 3FC4 Ki = 1.9 mM EDO C2 H6 O2 C(CO)O
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SIJ - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
2 4C7Y - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
3 4US9 - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
4 4USA - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
5 3FAH Ki = 26.8 mM GOL C3 H8 O3 C(C(CO)O)O
6 4US8 - HBX C7 H6 O c1ccc(cc1)....
7 4C7Z - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
8 4C80 - PCD PEO n/a n/a
9 1VLB - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
10 3L4P - PCD C19 H26 Mo N8 O16 P2 S2 C1=CN(C(=O....
11 3FC4 Ki = 1.9 mM EDO C2 H6 O2 C(CO)O
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EDO; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 EDO 1 1
2 PDO 0.5 0.684211
3 BME 0.444444 0.8125
4 BRJ 0.444444 0.647059
5 BU1 0.444444 0.684211
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: 188
This union binding pocket(no: 1) in the query (biounit: 3fc4.bio2) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 3MX2 TTP 0.693241
2 1U3D FAD 1.17878
3 5TSH ADP 1.36054
4 2NCD ADP 1.42857
5 2WHX ADP 1.45631
6 2FKF G16 1.51515
7 2VQD AP2 1.54355
8 2V0C ANZ 1.59453
9 5Y0T TAT 1.64706
10 3LRE ADP 1.97183
11 3K5I ADP 1.98511
12 4UP4 GAL NAG 1.99501
13 4UP4 NDG 1.99501
14 4UP4 NAG 1.99501
15 4ZXF 4S7 2.05882
16 4G2R H1L 2.11416
17 3B96 MYA 2.21465
18 4NKW PLO 2.22672
19 5HV7 RBL 2.29358
20 1XF1 CIT 2.31533
21 2AF6 BRU 2.32558
22 2PHX MAN MAN MAN MAN 2.38095
23 1Q8V MAN MAN MAN 2.38095
24 1Q8S MAN MMA 2.38095
25 2PHX MAN MAN 2.38095
26 1Q8P MAN MMA 2.38095
27 2GN3 MMA 2.38095
28 1T57 FMN 2.42718
29 2POC BG6 2.45232
30 1HG4 LPP 2.50896
31 2ZJ3 G6P 2.66667
32 6BXO SAH 2.75229
33 2X68 CTE 2.77008
34 4DFU QUE 2.79503
35 5NDB 8TW 2.8
36 5MZI FYK 2.81996
37 2VVG ADP 2.85714
38 1C3V PDC 2.85714
39 2XT3 ADP 2.90698
40 4XGU ADP 3.06604
41 3IHB GLU 3.07018
42 1GOJ ADP 3.09859
43 4A59 AMP 3.10966
44 5OVK NDP 3.125
45 5BN3 ADP 3.125
46 4TQK NAG 3.20197
47 2PZI AXX 3.23054
48 4E3Q PMP 3.38266
49 3K56 IS3 3.38346
50 3NY4 SMX 3.39623
51 3HQP OXL 3.40681
52 4BQS ADP 3.40909
53 4DE3 DN8 3.42205
54 4DDY DN6 3.42205
55 1YQC GLV 3.52941
56 1MOQ GLP 3.53261
57 4LNU GDP 3.5503
58 5EIB GTP 3.5503
59 1WDK N8E 3.58974
60 3LL5 ATP 3.61446
61 3B6O TMP 3.64372
62 4AMV F6R 3.77668
63 2B99 RDL 3.84615
64 4EZD SEY 3.90625
65 3NFD COA 3.92157
66 6GIU L69 3.97112
67 4WXG 2BO 3.97196
68 5WS9 OXL 4
69 4BQH 9VU 4.00729
70 3IO3 ADP 4.02299
71 5H0U HIS HIS HIS HIS HIS HIS 4.11765
72 1NU4 MLA 4.12371
73 3JQ9 AX1 4.16667
74 4CM4 4NR 4.16667
75 5K6A 6QT 4.16667
76 5JDI 6JO 4.16667
77 3JQB DX6 4.16667
78 4NEC SAH 4.16667
79 1V8B ADN 4.17537
80 5MB4 NAG 4.2394
81 1VL1 CIT 4.31034
82 2VN9 GVD 4.31894
83 1MJT NAD 4.32277
84 2C9O ADP 4.38596
85 1TIQ COA 4.44444
86 2W58 ADP 4.45545
87 2WD7 VGD 4.47761
88 4MXP DB4 4.57317
89 2GKS ADP 4.57875
90 6EV2 BGC 4.60829
91 2VAR ANP 4.79233
92 1DCP HBI 4.80769
93 4DBH OXL 4.86111
94 1WRA PC 4.87013
95 1F9V ADP 4.89914
96 4CP8 MLI 4.92813
97 5WXU FLC 5.01044
98 3BP1 GUN 5.17241
99 5TDF ADE 5.24691
100 2UVO NAG 5.26316
101 1XVB BHL 5.29412
102 5EYY MDM 5.30612
103 3F6R FMN 5.40541
104 6CB2 OLC 5.46075
105 3AKI AH8 5.55556
106 3COB ADP 5.69106
107 1DNP FAD 5.73248
108 5N1P 8GK 5.82524
109 4CVN ADP 5.83942
110 5ZXD ATP 5.86081
111 6DW2 HD4 5.88235
112 3H4S ADP 5.92593
113 1X9I G6Q 5.96026
114 6AIC AMP 6.07477
115 4JEJ 1GP 6.14754
116 5TCI MLI 6.15942
117 1C1X HFA 6.19718
118 1M2Z BOG 6.22568
119 3UN3 G16 6.26566
120 3GFS FMN 6.32184
121 4WGF HX2 6.34146
122 1WB4 SXX 6.39731
123 4JGP PYR 6.45161
124 4RI1 ACO 6.45161
125 2HVW DCP 6.52174
126 5GM1 SAH 6.73401
127 1V3S ATP 6.89655
128 1PCA CIT 6.94789
129 1NY5 ADP 6.97674
130 5LX9 OLB 7.04225
131 4Y8D 49J 7.14286
132 4INW 1EY 7.14286
133 2QZT PLM 7.20721
134 4JLS 3ZE 7.23684
135 2Q4X HMH 7.23982
136 3TY3 GGG 7.37705
137 4UBS DIF 7.37913
138 3H0A D30 7.45614
139 4QAG F95 7.5188
140 3TW1 AHN 7.59494
141 2RI1 GLP 7.65957
142 5HWV MBN 7.69231
143 3SHR CMP 8.02676
144 3EW2 BTN 8.14815
145 3VGL ANP 8.41121
146 4U5X GNP 8.42697
147 2ZQO NGA 8.46154
148 4XPL ACO 8.58896
149 5LU5 M7P 8.62944
150 1M9H NAD 8.63309
151 2AWN ADP 8.66142
152 2P39 SCR 9.03226
153 2YLD CMO 9.44882
154 5YRG BGC GLC 9.85915
155 5YRJ BGC GLC 9.85915
156 2KIN ADP 10
157 2FLI DX5 10
158 6F8A HIS 10.25
159 1GG6 APL 10.3093
160 3C0G 3AM 10.5413
161 2D24 XYS XYS 10.5505
162 5UXH GFB 10.8992
163 2OFW ADX 11.0577
164 3ZZL TRP 11.4286
165 1FHW I5P 12.4031
166 2DVZ GLU 12.4204
167 4CFS HQD 12.5436
168 5D85 P1T 12.5767
169 1DQE BOM 13.1387
170 4K47 WMP 13.5417
171 4B9E FAH 13.9535
172 6AR9 3L4 13.9706
173 4MAF ADX 14.1089
174 1NPD NAD 14.2361
175 1KNM LAT 14.6154
176 6D5X 3PO 15.3061
177 1LVG ADP 15.6566
178 1WAP TRP 16
179 4F4S EFO 17.1053
180 3BF1 PAU 18.0723
181 3H8V ATP 19.1781
182 2J73 GLC GLC GLC 19.4175
183 4AIA ADK 22.8723
184 4YSW URC 38.0375
185 1V97 MTE 38.5888
186 1FIQ SAL 42.8571
187 1FIQ MTE 42.8571
188 5G5G MCN 43.0328
Pocket No.: 2; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3fc4.bio2) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3fc4.bio2) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3fc4.bio2) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 3fc4.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
1 2BZ1 TAU 5.61225
Pocket No.: 6; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3fc4.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: 5
This union binding pocket(no: 7) in the query (biounit: 3fc4.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 5YLF BGC 1.49701
2 1Z03 OCH 5.38117
3 4P5F AR6 6.52742
4 3RF4 FUN 12.931
5 5C8W PCG 16.7832
Pocket No.: 8; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3fc4.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3FC4; Ligand: EDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3fc4.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
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