Receptor
PDB id Resolution Class Description Source Keywords
2IVF 1.88 Å EC: 1.17.99.2 ETHYLBENZENE DEHYDROGENASE FROM AROMATOLEUM AROMATICUM AROMATOLEUM AROMATICUM ANAEROBIC HYDROCARBON DEGRADATION MOCO FE/S CLUSTER MO- BENZYME DMSO REDUCTASE FAMILY OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF ETHYLBENZENE DEHYDROGENASE FRO AROMATOLEUM AROMATICUM STRUCTURE V. 14 1377 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1978;
A:1983;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
F3S B:1356;
Part of Protein;
none;
submit data
295.795 Fe3 S4 S1[Fe...
GOL A:1979;
A:1980;
A:1981;
A:1982;
B:1353;
B:1355;
C:1215;
C:1216;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HEM C:1217;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MD1 A:1987;
Valid;
none;
submit data
740.557 C20 H26 N10 O13 P2 S2 c1nc2...
MES A:1977;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
MGD A:1986;
Valid;
none;
submit data
740.557 C20 H26 N10 O13 P2 S2 c1nc2...
MO A:1985;
Part of Protein;
none;
submit data
95.94 Mo [Mo]
PO4 B:1354;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
SF4 A:1984;
B:1357;
B:1358;
B:1359;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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
2IVF 1.88 Å EC: 1.17.99.2 ETHYLBENZENE DEHYDROGENASE FROM AROMATOLEUM AROMATICUM AROMATOLEUM AROMATICUM ANAEROBIC HYDROCARBON DEGRADATION MOCO FE/S CLUSTER MO- BENZYME DMSO REDUCTASE FAMILY OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF ETHYLBENZENE DEHYDROGENASE FRO AROMATOLEUM AROMATICUM STRUCTURE V. 14 1377 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2IVF - MD1 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 1 families.
1 2IVF - MD1 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 1 families.
1 2IVF - MD1 C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MD1; Similar ligands found: 75
No: Ligand ECFP6 Tc MDL keys Tc
1 MD1 1 1
2 GP3 0.612613 0.892857
3 GDP 0.607143 0.891566
4 G1R 0.6 0.880952
5 GTP 0.591304 0.891566
6 GNH 0.587719 0.880952
7 GSP 0.581197 0.894118
8 GMV 0.577586 0.870588
9 GCP 0.57265 0.892857
10 2MD 0.571429 0.97619
11 G2R 0.570248 0.882353
12 GNP 0.567797 0.870588
13 9GM 0.567797 0.870588
14 5GP 0.5625 0.879518
15 G 0.5625 0.879518
16 Y9Z 0.56 0.833333
17 MGD 0.547445 0.97619
18 GTG 0.543307 0.862069
19 CAG 0.536232 0.815217
20 GDC 0.535433 0.882353
21 GKE 0.535433 0.882353
22 GDD 0.535433 0.882353
23 GAV 0.532787 0.904762
24 GFB 0.53125 0.882353
25 GDR 0.53125 0.882353
26 G3A 0.527132 0.892857
27 6CK 0.527132 0.862069
28 GDX 0.526718 0.892857
29 GP2 0.525424 0.882353
30 G5P 0.523077 0.892857
31 GKD 0.519084 0.882353
32 JB2 0.519084 0.882353
33 G2P 0.516393 0.882353
34 GPG 0.515873 0.882353
35 YGP 0.515625 0.895349
36 GPD 0.515152 0.873563
37 NGD 0.514706 0.882353
38 ALF 5GP 0.512397 0.8
39 GDP AF3 0.512 0.8
40 JB3 0.507353 0.872093
41 GDP ALF 0.5 0.8
42 ALF GDP 0.5 0.8
43 PGD 0.5 0.940476
44 FEG 0.492754 0.833333
45 ZGP 0.489209 0.865169
46 DBG 0.482993 0.872093
47 G3D 0.48 0.879518
48 GDP 7MG 0.477612 0.83908
49 U2G 0.471429 0.905882
50 PGD O 0.469799 0.931818
51 CG2 0.464789 0.905882
52 TPG 0.463087 0.879121
53 G G 0.462687 0.870588
54 G4P 0.460938 0.879518
55 0O2 0.458015 0.879518
56 FE9 0.452703 0.833333
57 GMP 0.451327 0.785714
58 G4M 0.443038 0.815217
59 GH3 0.430769 0.891566
60 BGO 0.430556 0.850575
61 3GP 0.429752 0.845238
62 G1R G1R 0.424837 0.850575
63 GPX 0.424242 0.845238
64 A G 0.418919 0.858824
65 DGI 0.417323 0.848837
66 U A G G 0.416107 0.858824
67 DGT 0.415385 0.848837
68 IDP 0.412698 0.86747
69 GGM 0.412162 0.831461
70 GCP G 0.411765 0.823529
71 R5I 0.410853 0.845238
72 R7I 0.410853 0.845238
73 G A A A 0.409396 0.848837
74 G1G 0.407895 0.852273
75 P2G 0.4 0.790698
Ligand no: 2; Ligand: MGD; Similar ligands found: 79
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 9GM 0.587719 0.870588
14 GNP 0.587719 0.870588
15 GMV 0.584071 0.870588
16 Y9Z 0.578512 0.813187
17 G 0.568807 0.879518
18 5GP 0.568807 0.879518
19 GFB 0.560976 0.882353
20 GDR 0.560976 0.882353
21 G3A 0.556452 0.892857
22 GDD 0.552846 0.882353
23 GKE 0.552846 0.882353
24 GDC 0.552846 0.882353
25 G5P 0.552 0.892857
26 GAV 0.550847 0.904762
27 GTG 0.548387 0.862069
28 GKD 0.547619 0.882353
29 MD1 0.547445 0.97619
30 6CK 0.544 0.862069
31 GP2 0.54386 0.860465
32 NGD 0.541985 0.882353
33 MTE 0.541284 0.855422
34 JB2 0.535433 0.882353
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 JB3 0.522727 0.872093
41 FEG 0.518797 0.813187
42 ALF 5GP 0.516949 0.8
43 ZGP 0.514925 0.844444
44 CAG 0.507246 0.815217
45 GDP AF3 0.504065 0.8
46 GDP ALF 0.504065 0.8
47 ALF GDP 0.504065 0.8
48 PTE 0.503937 0.827586
49 G G 0.5 0.870588
50 U2G 0.496296 0.905882
51 G3D 0.495868 0.879518
52 0O2 0.484127 0.879518
53 CG2 0.478261 0.905882
54 TPG 0.475862 0.879121
55 G4P 0.475806 0.879518
56 GDP 7MG 0.469697 0.83908
57 GMP 0.46789 0.785714
58 DBG 0.465753 0.872093
59 3GP 0.456897 0.845238
60 FE9 0.455172 0.852632
61 G1R G1R 0.445946 0.850575
62 G1G 0.438356 0.852273
63 G4M 0.435897 0.815217
64 GCP G 0.435115 0.823529
65 GH3 0.433071 0.869048
66 G A A A 0.430556 0.848837
67 A G 0.430556 0.858824
68 U A G G 0.427586 0.858824
69 R5I 0.424 0.845238
70 R7I 0.424 0.845238
71 DGT 0.417323 0.827586
72 GPX 0.415385 0.845238
73 2GP 0.408333 0.857143
74 DGI 0.408 0.827586
75 IDP 0.403226 0.86747
76 AKW 0.402778 0.863636
77 BGO 0.402778 0.850575
78 P2G 0.401639 0.790698
79 G U 0.4 0.872093
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IVF; Ligand: MD1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2ivf.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2IVF; Ligand: MGD; 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: 2ivf.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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