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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: 61
This union binding pocket(no: 1) in the query (biounit: 2ivf.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 3JQA DX4 2.80374
2 5OFW 9TW 3.27103
3 5N53 8NB 3.58974
4 4RL4 PPV 3.77358
5 4IJ6 SEP 3.79147
6 5AWM ANP 3.97727
7 6BSW UDP 4.20561
8 3LCC SAH 4.68085
9 4ISS TAR 5.11364
10 5AHO TLA 5.14019
11 5C9P FUC 5.14019
12 6ACS CIT 5.60748
13 1RJW ETF 5.60748
14 4WXJ GLU 5.94796
15 4FK7 P34 6.11354
16 2AOT SAH 6.16438
17 4PYA 2X3 6.21118
18 3B6R CRN 6.29921
19 4RDN 6MD 6.58683
20 3EGI ADP 6.79612
21 5X13 HC4 7.44681
22 2AJH MET 7.47664
23 2RC8 DSN 7.48299
24 5BSH PRO 7.94224
25 2VO4 4NM 8.21918
26 1YZG GDP 8.37989
27 3AB4 LYS 8.42697
28 3N5C GDP 8.64198
29 2RCA GLY 8.8785
30 4OVZ P85 9.17722
31 4OW0 S88 9.17722
32 1HSL HIS 9.2437
33 3N29 GOL 9.34579
34 1G8K MGD 10.5263
35 4IF4 BEF 10.5769
36 3QH2 3NM 10.8597
37 3FGZ BEF 10.9375
38 1L5Y BEF 10.9677
39 5AB1 BCD TA5 HP6 MAN 12.1495
40 5CIC 51R 12.963
41 2V3V MGD 13.278
42 1MFI FHC 14.0351
43 3BU1 HSM 14.1892
44 2E7Z MGD 14.3054
45 5Y4R C2E 14.4828
46 1VKF CIT 15.4255
47 3ML1 MGD 15.4613
48 1LNX URI 16.0494
49 1DMR PGD 16.2819
50 1DCP HBI 16.3462
51 2IV2 2MD 16.3636
52 2IV2 MGD 16.3636
53 1H0H 2MD 20.5607
54 1H0H MGD 20.5607
55 1TMO 2MD 24.9698
56 1EU1 MGD 25.7009
57 1KQF MGD 29.932
58 6CZ7 MGD 35.8974
59 2NYA MGD 38.8889
60 1O9U ADZ 38.8889
61 2VPY MGD 42.5641
Pocket No.: 2; Query (leader) PDB : 2IVF; Ligand: MGD; Similar sites found with APoc: 162
This union binding pocket(no: 2) in the query (biounit: 2ivf.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 1KPG SAH 2.78746
2 3JQ7 DX2 2.80374
3 1KPH SAH 2.80374
4 2FMD MAN MAN 2.91667
5 1PL6 NAD 3.27103
6 5WP5 SAH 3.40909
7 6D6Y SAH 3.40909
8 3VC1 SAH 3.52564
9 5N53 8NB 3.58974
10 1SQS TLA 3.71901
11 4CNK MEU 3.73832
12 5OJ7 AR6 3.84615
13 1DJL NAP 3.86473
14 2Q28 ADP 4.20561
15 1T9D PYD 4.20561
16 5KVA SAM 4.20561
17 1D4O NAP 4.34783
18 4BTV RB3 4.36047
19 3KVY URA 4.6729
20 3DRW AMP 4.6729
21 4IWN GEK 4.6729
22 4PNE SAH 4.6729
23 1L3I SAH 4.6875
24 2GMM MAN MAN 4.7619
25 1UKG MMA 4.7619
26 3G89 SAM 4.81928
27 2BD0 BIO 4.91803
28 2XVM SAH 5.02513
29 5MGZ SAH 5.08475
30 5CLO NS8 5.08475
31 5LA1 XYP 5.09165
32 2J0W ASP 5.11364
33 1XDS SAM 5.11364
34 3QPB URA 5.14019
35 5AHO TLA 5.14019
36 3GWZ SAH 5.14905
37 3GXO SAH 5.14905
38 1M2K APR 5.22088
39 3GFB NAD 5.42857
40 5XLS URA 5.51724
41 3VSE SAH 5.52764
42 1T3D CYS 5.53633
43 2VT3 ATP 5.5814
44 2JFQ DGL 5.59441
45 1RJW ETF 5.60748
46 5W7K SAH 5.60748
47 5XNC MTA 5.60748
48 2FK8 SAM 5.60748
49 3OFK SAH 5.60748
50 4AZW SAM 5.60748
51 6ECT SAM 5.60748
52 3GRU AMP 5.76271
53 4D79 ATP 5.7971
54 5WS9 AMP 5.96591
55 4KRI SAH 6.00462
56 5F8F SFG 6.07477
57 5DNK SAH 6.07477
58 5GM1 SAH 6.07477
59 1T5C ADP 6.07477
60 4TQK NAG 6.07477
61 5M58 SAH 6.08696
62 5W7M SAH 6.08974
63 3DUV KDO 6.10687
64 2AOT SAH 6.16438
65 5KOK SAH 6.54206
66 4JCA CIT 6.58683
67 6F7X MFU 6.66667
68 3EGI ADP 6.79612
69 3TKY SAH 6.81818
70 3UEC ALA ARG TPO LYS 6.84932
71 2JDU MFU 6.95652
72 1L1E SAH 6.96864
73 5E9W SAH 7.05128
74 3ZG6 APR 7.09459
75 1LSS NAD 7.14286
76 3U31 NAD 7.24138
77 5JGL SAM 7.26644
78 4OR7 25U 7.27273
79 2W9S TOP 7.45342
80 2JHP SAH 7.47664
81 2EG5 SAH 7.52688
82 5BSH PRO 7.94224
83 5BW4 SAM 7.94393
84 4OBW SAM 8.17121
85 3LST SAH 8.33333
86 4KIB SAH 8.40336
87 4G05 JZ3 8.41121
88 6ECW SAH 8.41121
89 6ECU SAH 8.41121
90 4CSD MFU 8.45588
91 1XTP SAI 8.66142
92 3BXO SAM 8.78661
93 4X1Z FUC GAL NDG 8.8785
94 1OBB NAD 8.8785
95 1CZA G6P 9.34579
96 4RDL FUC GAL NDG FUC 9.41558
97 4JWH SAH 9.58466
98 3F5A SIA GAL NAG 9.7561
99 3H2B SAH 9.85222
100 1JHG TRP 9.90099
101 4KXQ APR 10
102 3T7S SAM 10.0746
103 1MJT ITU 10.2804
104 4A59 AMP 10.2804
105 6FLZ MMA 10.4167
106 1G8K MGD 10.5263
107 4IF4 BEF 10.5769
108 3FGZ BEF 10.9375
109 1L5Y BEF 10.9677
110 5ZI9 FLC 11.6822
111 4RDH AMP 11.6822
112 4RDI ATP 11.6822
113 4CQM NAP 11.6822
114 6A4R ASP 11.6981
115 1UAY ADN 11.9835
116 4II2 ATP 12.0482
117 3FUU ADN 12.1771
118 2P0D I3P 12.4031
119 1KHT AMP 12.5
120 3GD8 GOL 12.5561
121 4QTU SAM 12.5926
122 2NXE SAM 12.6168
123 4DVR 0LY 12.7358
124 2V3V MGD 13.278
125 5E8J SAH 13.6364
126 4JWF SAH 13.8249
127 1VBO MAN MAN MAN 14.0187
128 1VBO MAN 14.0187
129 1MFI FHC 14.0351
130 2E7Z MGD 14.3054
131 2BQP GLC 14.5299
132 1NVT NAP 14.6341
133 5MPT SAH 15.4206
134 3ML1 MGD 15.4613
135 3ZZL TRP 15.7143
136 4DMG SAM 15.8879
137 1KYQ NAD 16.0584
138 1DMR PGD 16.2819
139 2IV2 MGD 16.3636
140 2IV2 2MD 16.3636
141 1LES GLC FRU 17.1271
142 3ZW0 FUC 17.2414
143 6GKV SAH 17.2897
144 2OOR TXP 17.8161
145 4YJK URA 17.8571
146 5NNT DPV 18.9189
147 1MVQ MMA 19.9153
148 1H0H MGD 20.5607
149 1H0H 2MD 20.5607
150 5ABX MGP 21.9512
151 6F5Z SAH 24.5902
152 1TMO 2MD 24.9698
153 1OFS SUC 25
154 1EU1 MGD 25.7009
155 4AKB GAL 28.5714
156 1KQF MGD 29.932
157 1JAC AMG 30
158 6CZ7 MGD 35.8974
159 2NYA MGD 38.8889
160 2FKA BEF 40
161 1UGY GLA BGC 40
162 2VPY MGD 42.5641
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