Receptor
PDB id Resolution Class Description Source Keywords
5M0T 2.2 Å NON-ENZYME: OTHER ALPHA-KETOGLUTARATE-DEPENDENT NON-HEME IRON OXYGENASE EASH ASPERGILLUS JAPONICUS CYCLOCLAVINE BIOSYNTHESIS EASH ALPHA-KETOGLUTARATE-DEPENDEHEME IRON OXYGENASE ERGOT ALKALOIDS OXIDOREDUCTASE
Ref.: STRUCTURAL CHARACTERIZATION OF EASH (ASPERGILLUS JA - AN OXIDASE INVOLVED IN CYCLOCLAVINE BIOSYNTHESIS. CHEM. COMMUN. (CAMB.) V. 52 14306 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:306;
B:302;
A:302;
Invalid;
Valid;
Valid;
none;
none;
none;
submit data
146.098 C5 H6 O5 C(CC(...
FE2 B:301;
A:301;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+2...
ZN B:303;
A:304;
A:303;
A:305;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5M0T 2.2 Å NON-ENZYME: OTHER ALPHA-KETOGLUTARATE-DEPENDENT NON-HEME IRON OXYGENASE EASH ASPERGILLUS JAPONICUS CYCLOCLAVINE BIOSYNTHESIS EASH ALPHA-KETOGLUTARATE-DEPENDEHEME IRON OXYGENASE ERGOT ALKALOIDS OXIDOREDUCTASE
Ref.: STRUCTURAL CHARACTERIZATION OF EASH (ASPERGILLUS JA - AN OXIDASE INVOLVED IN CYCLOCLAVINE BIOSYNTHESIS. CHEM. COMMUN. (CAMB.) V. 52 14306 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5M0T - AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5M0T - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 5M0T - AKG C5 H6 O5 C(CC(=O)O)....
2 5DAQ - AKG C5 H6 O5 C(CC(=O)O)....
3 5DAX - AKG C5 H6 O5 C(CC(=O)O)....
4 5DAW - 58K C17 H16 N2 O2 CN1[C@H](C....
5 5DAV - 58J C18 H16 N2 O3 CN1/C(=Cc2....
6 5DAP - AKG C5 H6 O5 C(CC(=O)O)....
7 4NAO - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 OOG 0.5 0.947368
3 69O 0.458333 0.714286
4 2IT 0.423077 0.615385
5 SHF 0.416667 0.666667
6 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5M0T; Ligand: AKG; 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: 5m0t.bio1) has 1 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5M0T; Ligand: AKG; Similar sites found: 85
This union binding pocket(no: 2) in the query (biounit: 5m0t.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1DRY AKG 0.0003453 0.51117 1.02041
2 1DRY AAG 0.0003453 0.51117 1.02041
3 5X1M DHB 0.04595 0.40238 1.70068
4 4P7X AKG 0.005482 0.42904 1.71233
5 4P7X YCP 0.005482 0.42904 1.71233
6 4M26 ZZU 0.00001645 0.57977 2.04082
7 4M26 SIN 0.00001645 0.57977 2.04082
8 4M26 AKG 0.000007251 0.55546 2.04082
9 1ODM ASV 0.002468 0.46381 2.04082
10 5IR4 ZPE 0.03617 0.41552 2.04082
11 2QV7 ADP 0.0184 0.406 2.04082
12 2BL9 NDP 0.04777 0.40582 2.52101
13 2BL9 CP6 0.04777 0.40582 2.52101
14 4IGH FMN 0.04147 0.423 2.72109
15 4IGH ORO 0.04147 0.423 2.72109
16 4IGH 1EA 0.04147 0.423 2.72109
17 3AVS OGA 0.00822 0.41702 2.72109
18 3AVR OGA 0.006712 0.41625 2.72109
19 3KJS DQ1 0.0452 0.40945 2.72109
20 3CW9 01A 0.03854 0.40097 2.72109
21 4OCT AKG 0.0008028 0.46889 3.15315
22 1OS7 AKG 0.001369 0.47146 3.18021
23 1OS7 TAU 0.001369 0.47146 3.18021
24 4JZR 4JR 0.003376 0.4378 3.24074
25 5JY4 ISC 0.01135 0.41804 3.40136
26 4R38 RBF 0.02802 0.40087 3.57143
27 3KV4 OGA 0.003805 0.42457 3.7415
28 2VBF TPP 0.03116 0.40425 3.7415
29 5T8U LPA 0.01893 0.40011 3.7415
30 4GJY OGA 0.001181 0.44692 3.82979
31 4NV7 COA 0.02481 0.41117 3.84615
32 4BQY FNT 0.003375 0.45186 3.96825
33 2O4N TPV 0.03598 0.40572 4.0404
34 3HQR OGA 0.001578 0.45749 4.06504
35 3QCJ NX4 0.006413 0.43978 4.08163
36 4CKU P2F 0.02943 0.41634 4.08163
37 2FCU AKG 0.006878 0.41057 4.08163
38 5NE5 KIF 0.02242 0.40236 4.08163
39 5C3R HMU 0.003479 0.44105 4.42177
40 5C3R AKG 0.003479 0.44105 4.42177
41 2VBA P4T 0.01976 0.41827 4.42177
42 2WBP SIN 0.00002069 0.56868 4.7619
43 2WBP ZZU 0.00002069 0.56868 4.7619
44 3PUR 2HG 0.001742 0.44448 4.7619
45 3N9Q OGA 0.003642 0.42174 4.7619
46 3N9P OGA 0.00415 0.41891 4.7619
47 3N9O OGA 0.006621 0.40904 4.7619
48 3A5Z KAA 0.03776 0.40666 4.7619
49 5KR7 6X9 0.02001 0.40106 4.7619
50 5C5T AKG 0.0000677 0.52297 4.82456
51 5GK9 ACO 0.01368 0.42944 5.07246
52 1ZPD DPX 0.03696 0.40434 5.44218
53 2WE5 ADP 0.01775 0.402 5.44218
54 4NPL AKG 0.0008799 0.45641 5.6
55 2NXW TPP 0.04317 0.40668 5.78231
56 1EU8 TRE 0.02576 0.40762 6.12245
57 4RFR RHN 0.007991 0.42406 6.40394
58 2XUM OGA 0.0004888 0.46768 6.46258
59 2IUW AKG 0.009907 0.43791 6.72269
60 3H78 BE2 0.01084 0.43748 6.80272
61 4UF0 MMK 0.01208 0.41332 6.80272
62 4OJ8 AKG 0.04546 0.41038 6.80272
63 5FLJ QUE 0.007767 0.43371 6.98925
64 1NX4 AKG 0.01723 0.41471 7.32601
65 4XCB HY0 0.01537 0.41944 7.66284
66 4XCB AKG 0.007679 0.4134 7.66284
67 1OIJ AKG 0.0002213 0.46585 7.82313
68 2JIG PD2 0.00003378 0.53668 8.03571
69 1GP6 DH2 0.01401 0.42244 8.5034
70 1GP6 QUE 0.01488 0.42244 8.5034
71 1GP6 SIN 0.01401 0.42244 8.5034
72 3QWI CUE 0.03119 0.42342 8.88889
73 2OG7 SIN 0.00004009 0.50336 9.52381
74 4CCK OGA 0.00344 0.42486 9.86395
75 4Y3O OGA 0.003875 0.42236 9.86395
76 5GIC DLC 0.01776 0.42485 10.4
77 2RDQ AKG 0.0001061 0.53368 10.7639
78 4YRY FAD 0.0312 0.42154 12.2449
79 4BXF AKG 0.006111 0.41428 13.2653
80 2G50 PYR 0.012 0.435 13.6054
81 4IE6 UN9 0.01286 0.42344 13.6054
82 5HV0 AKG 0.00001665 0.56101 13.8249
83 5ODQ FAD 0.03407 0.42082 15
84 2A1X AKG 0.0001509 0.45466 17.0068
85 4QXB OGA 0.001001 0.45936 23.5294
Pocket No.: 3; Query (leader) PDB : 5M0T; Ligand: AKG; 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: 5m0t.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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