Receptor
PDB id Resolution Class Description Source Keywords
1KQF 1.6 Å EC: 1.2.1.2 FORMATE DEHYDROGENASE N FROM E. COLI ESCHERICHIA COLI OXIDOREDUCTASE SELENIUM SELENOCYSTEINE SECYS MOLYBDENUMMOLYBDOPTERIN MPT MOLYBDOPTERIN GUANINE DINUCLEOTIDE MGDSULFUR CLUSTER FE4S4 FORMATE DEHYDROGENASE ANAEROBIC IMEMBRANE PROTEIN
Ref.: MOLECULAR BASIS OF PROTON MOTIVE FORCE GENERATION: OF FORMATE DEHYDROGENASE-N. SCIENCE V. 295 1863 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6MO A:1016;
Part of Protein;
none;
submit data
95.94 Mo [Mo+6...
CDL C:812;
Invalid;
none;
submit data
1464.04 C81 H156 O17 P2 CCCCC...
HEM C:809;
C:810;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MGD A:1018;
A:1019;
Valid;
Valid;
none;
none;
submit data
740.557 C20 H26 N10 O13 P2 S2 c1nc2...
SF4 A:1017;
B:805;
B:806;
B:807;
B:808;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KQF 1.6 Å EC: 1.2.1.2 FORMATE DEHYDROGENASE N FROM E. COLI ESCHERICHIA COLI OXIDOREDUCTASE SELENIUM SELENOCYSTEINE SECYS MOLYBDENUMMOLYBDOPTERIN MPT MOLYBDOPTERIN GUANINE DINUCLEOTIDE MGDSULFUR CLUSTER FE4S4 FORMATE DEHYDROGENASE ANAEROBIC IMEMBRANE PROTEIN
Ref.: MOLECULAR BASIS OF PROTON MOTIVE FORCE GENERATION: OF FORMATE DEHYDROGENASE-N. SCIENCE V. 295 1863 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1KQF - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KQF - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KQF - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 : 1KQF; Ligand: MGD; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 1kqf.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N53 8NB 0.004878 0.46017 3.58974
2 3EGI ADP 0.02119 0.42328 4.36893
3 5F7J ADE 0.007289 0.45004 4.60829
4 4RL4 PPV 0.01715 0.41232 4.71698
5 1TMO 2MD 0.00008907 0.45698 5.10204
6 5IFK HPA 0.004675 0.45909 5.12821
7 5O0X FAD 0.03573 0.40334 5.15464
8 3U31 NAD 0.001603 0.43895 5.51724
9 5A3B APR 0.005946 0.40317 5.94059
10 2CYC TYR 0.04332 0.40795 6.45161
11 1V6A TRE 0.04017 0.41025 6.46258
12 4ZXA H8N 0.03234 0.40931 7.14286
13 2GL0 ADN 0.0417 0.40725 7.18563
14 3LST SAH 0.02306 0.40953 8.04598
15 4X8D AVI 0.039 0.40985 8.05369
16 3PNA CMP 0.01036 0.43544 8.44156
17 1DCP HBI 0.04153 0.4012 8.65385
18 3N9R TD3 0.03662 0.40278 8.79479
19 4IF4 BEF 0.0005666 0.52371 9.13461
20 1M2K APR 0.001571 0.42358 9.63855
21 4WCX MET 0.0171 0.4293 9.67742
22 4U5I BXP 0.02558 0.41653 10.2041
23 1EU1 MGD 0.0001634 0.44737 10.5128
24 1UAY ADN 0.007968 0.42877 11.5702
25 2E7Z MGD 0.001127 0.41438 15.1307
26 1G8K MGD 0.0000000277 0.44103 17.2932
27 1R27 MGD 0.0000002763 0.54666 17.9724
28 1DMR PGD 0.000001434 0.55526 19.0765
29 1ZOY UQ1 0.03422 0.40907 19.4175
30 1L5Y BEF 0.01671 0.43224 22.5806
31 2NYA MGD 0.000000000077 0.62839 29.798
32 3ML1 MGD 0.0000000008618 0.46513 29.8005
33 2V3V MGD 0.0000000005651 0.6947 29.8755
34 2IVF MD1 0.0000004829 0.5343 29.932
35 2IVF MGD 0.0001462 0.45043 29.932
36 2VPY MGD 0.000001762 0.54885 48.7179
Pocket No.: 2; Query (leader) PDB : 1KQF; Ligand: MGD; 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: 1kqf.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1KQF; 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: 1kqf.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1KQF; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1kqf.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1KQF; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1kqf.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1KQF; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1kqf.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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