Receptor
PDB id Resolution Class Description Source Keywords
2E7Z 1.26 Å EC: 4.2.1.71 ACETYLENE HYDRATASE FROM PELOBACTER ACETYLENICUS PELOBACTER ACETYLENICUS TUNGSTOPROTEIN DMSO REDUCTASE FAMILY IRON-SULFUR-CLUSTER LYASE
Ref.: STRUCTURE OF THE NON-REDOX-ACTIVE TUNGSTEN/[4FE:4S] ENZYME ACETYLENE HYDRATASE PROC.NATL.ACAD.SCI.USA V. 104 3073 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1003;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
MGD A:801;
A:802;
Valid;
Valid;
none;
none;
submit data
740.557 C20 H26 N10 O13 P2 S2 c1nc2...
MPD A:1004;
A:1005;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
NA A:1001;
Part of Protein;
none;
submit data
22.99 Na [Na+]
SF4 A:800;
Part of Protein;
none;
submit data
351.64 Fe4 S4 [S]12...
W A:803;
Part of Protein;
none;
submit data
183.84 W [W+6]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2E7Z 1.26 Å EC: 4.2.1.71 ACETYLENE HYDRATASE FROM PELOBACTER ACETYLENICUS PELOBACTER ACETYLENICUS TUNGSTOPROTEIN DMSO REDUCTASE FAMILY IRON-SULFUR-CLUSTER LYASE
Ref.: STRUCTURE OF THE NON-REDOX-ACTIVE TUNGSTEN/[4FE:4S] ENZYME ACETYLENE HYDRATASE PROC.NATL.ACAD.SCI.USA V. 104 3073 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2E7Z - 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 2 families.
1 2E7Z - 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 1 families.
1 2E7Z - 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 : 2E7Z; Ligand: MGD; 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: 2e7z.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2E7Z; Ligand: MGD; Similar sites found: 67
This union binding pocket(no: 2) in the query (biounit: 2e7z.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3VC1 SAH 0.006477 0.41089 1.60256
2 5KOK SAH 0.01717 0.4008 2.267
3 1IG3 VIB 0.03002 0.41366 2.28137
4 4UYW H1S 0.00302 0.44098 2.34987
5 1KPG SAH 0.0119 0.40227 2.43902
6 3V1Y NAD 0.005494 0.40571 2.67062
7 3OFK SAH 0.009867 0.40583 2.77778
8 4RL4 PPV 0.0111 0.44768 2.83019
9 4QAR ADE 0.02484 0.40551 2.98507
10 1LVL NAD 0.01239 0.40431 3.05677
11 3NKS ACJ 0.01944 0.40743 3.14465
12 2OCI TYC 0.01185 0.43999 3.14961
13 3DXY SAM 0.004571 0.44599 3.21101
14 3B6C SDN 0.03434 0.41288 3.4188
15 5XG5 A2G 0.03479 0.41338 3.44828
16 5XVK SAH 0.006625 0.41047 3.52113
17 4YJK URA 0.03863 0.40725 3.57143
18 3A3B FMN 0.04512 0.40258 3.68421
19 5TCI MLI 0.03791 0.41081 3.90244
20 5MPT SAH 0.01304 0.40927 4.10628
21 5MBC FMN 0.01517 0.41264 4.24929
22 1R6N 434 0.01102 0.4406 4.2654
23 2FK8 SAM 0.008506 0.41158 4.40252
24 3G89 SAM 0.02143 0.40869 4.41767
25 1SS4 GSH 0.03864 0.42615 4.57516
26 3P9Y N7P THR SEP PRO SER TYR SET 0.008195 0.42198 5.05051
27 3CV3 UDP 0.01346 0.41181 5.17241
28 5XVQ SAH 0.005971 0.4124 5.28169
29 5F8F SFG 0.01807 0.40897 5.57029
30 4RDH AMP 0.00717 0.42833 5.90278
31 4D79 ATP 0.01108 0.41255 6.15942
32 1UAY ADN 0.01725 0.41335 6.19835
33 3FGZ BEF 0.02035 0.4206 6.25
34 3EXS 5RP 0.02382 0.41352 6.33484
35 1L5Y BEF 0.0296 0.40865 6.45161
36 4PX9 ADP 0.04968 0.40033 6.50685
37 4K28 NAD 0.005789 0.40741 6.69145
38 5GM1 SAH 0.00729 0.40869 6.73401
39 1RZM E4P 0.03124 0.41852 6.80473
40 1V6A TRE 0.02811 0.41834 6.92771
41 2AF6 BRU 0.04825 0.40547 6.97674
42 1RYD GLC 0.02925 0.42049 7.49354
43 4Q3F TLA 0.01639 0.43325 7.69231
44 3U31 NAD 0.003786 0.42395 7.93103
45 5LB3 ADP 0.04471 0.4028 8.08989
46 1FQK ALF 0.0374 0.40856 8.16327
47 4QTU SAM 0.01333 0.40289 8.88889
48 5E1M SAH 0.01368 0.40239 9.12863
49 3EGI ADP 0.03052 0.41569 10.1942
50 1R27 MGD 0.001305 0.4109 10.3164
51 1IK4 PGH 0.01186 0.42517 11.1842
52 4OBW SAM 0.01797 0.40281 11.6732
53 1G8K MGD 0.000001209 0.41485 12.9298
54 2IVF MGD 0.000003845 0.50449 14.3054
55 2IVF MD1 0.001402 0.40626 14.3054
56 5OFW 9TW 0.007475 0.45423 14.7982
57 1KQF MGD 0.001127 0.41438 15.1307
58 1H0H MGD 0.0000009413 0.51647 15.8184
59 5N53 8NB 0.003402 0.47033 16.9231
60 4IF4 BEF 0.01672 0.42864 25.4808
61 1TMO 2MD 0.00004556 0.46441 37.8267
62 2V3V MGD 0.000002387 0.54622 38.4509
63 1EU1 MGD 0.00004106 0.46603 38.5144
64 1DMR PGD 0.0002759 0.46219 41.1279
65 2VPY MGD 0.000001769 0.54483 41.6781
66 2IV2 MGD 0.00000002436 0.57997 43.9161
67 2IV2 2MD 0.001151 0.40107 43.9161
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