Receptor
PDB id Resolution Class Description Source Keywords
1OS7 2.5 Å EC: 1.14.11.17 CRYSTAL STRUCTURE OF TAUD WITH IRON, ALPHA-KETOGLUTARATE AND BOUND AT PH 7.5 ESCHERICHIA COLI IRON DI-OXYGENASE TAURINE TAUD ALPHA-KETOGLUTARATE OXIDO
Ref.: SUBSTRATE-INDUCED CONFORMATIONAL CHANGES IN ESCHERI TAURINE/ALPHA-KETOGLUTARATE DIOXYGENASE AND INSIGHT OLIGOMERIC STRUCTURE BIOCHEMISTRY V. 42 5547 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:501;
B:502;
C:503;
D:504;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
146.098 C5 H6 O5 C(CC(...
FE2 A:302;
B:302;
C:302;
D:302;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+2...
TAU A:401;
B:402;
C:403;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
125.147 C2 H7 N O3 S C(CS(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OS7 2.5 Å EC: 1.14.11.17 CRYSTAL STRUCTURE OF TAUD WITH IRON, ALPHA-KETOGLUTARATE AND BOUND AT PH 7.5 ESCHERICHIA COLI IRON DI-OXYGENASE TAURINE TAUD ALPHA-KETOGLUTARATE OXIDO
Ref.: SUBSTRATE-INDUCED CONFORMATIONAL CHANGES IN ESCHERI TAURINE/ALPHA-KETOGLUTARATE DIOXYGENASE AND INSIGHT OLIGOMERIC STRUCTURE BIOCHEMISTRY V. 42 5547 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1OS7 - TAU C2 H7 N O3 S C(CS(=O)(=....
2 1OTJ - TAU C2 H7 N O3 S C(CS(=O)(=....
3 1GY9 - TAU C2 H7 N O3 S C(CS(=O)(=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1OS7 - TAU C2 H7 N O3 S C(CS(=O)(=....
2 1OTJ - TAU C2 H7 N O3 S C(CS(=O)(=....
3 1GY9 - TAU C2 H7 N O3 S C(CS(=O)(=....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1OS7 - TAU C2 H7 N O3 S C(CS(=O)(=....
2 1OTJ - TAU C2 H7 N O3 S C(CS(=O)(=....
3 1GY9 - TAU C2 H7 N O3 S C(CS(=O)(=....
4 1OII - AKG C5 H6 O5 C(CC(=O)O)....
5 1OIK - C26 C8 H18 O4 S CCCC[C@@H]....
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
Ligand no: 2; Ligand: TAU; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 TAU 1 1
2 A20 0.631579 0.883721
3 9SB 0.473684 0.697674
4 COM 0.473684 0.804878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OS7; Ligand: AKG; Similar sites found: 64
This union binding pocket(no: 1) in the query (biounit: 1os7.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HV0 AKG 0.0001187 0.44967 1.38249
2 3H7J PPY 0.001336 0.40747 2.05761
3 1ODM ASV 0.008019 0.40287 2.12014
4 4J25 OGA 0.00006711 0.42219 2.18341
5 2RDQ AKG 0.0006586 0.44424 2.4735
6 3OPT AKG 0.007967 0.42842 2.4735
7 3PUR 2HG 0.009509 0.42511 2.4735
8 2WBP SIN 0.0001527 0.45494 2.82686
9 2WBP ZZU 0.0001527 0.45494 2.82686
10 5LUN ARG 0.003465 0.42025 2.82686
11 5LUN OGA 0.0008322 0.4015 2.82686
12 4GJY OGA 0.0002088 0.51551 2.97872
13 2JIG PD2 0.00005194 0.44347 3.125
14 5M0T AKG 0.001369 0.47146 3.18021
15 2FCU AKG 0.00007647 0.4171 3.18021
16 4YRD 3IT 0.008907 0.41384 3.18021
17 4RFR RHN 0.0001656 0.46211 3.44828
18 5IQT 6CU 0.0008485 0.44334 3.53357
19 5IQT AKG 0.000895 0.43656 3.53357
20 4OCT AKG 0.00006842 0.44626 3.6036
21 1T27 PCW 0.01991 0.40365 3.69004
22 3AVR OGA 0.0000329 0.55408 3.88693
23 5FP3 3JI 0.0004566 0.453 3.88693
24 4CCK OGA 0.00001015 0.43176 3.88693
25 3AVS OGA 0.0001009 0.43098 3.88693
26 4Y3O OGA 0.00001428 0.42755 3.88693
27 4IGQ THR M3L GLN 0.001117 0.42726 3.88693
28 4UF0 MMK 0.001378 0.40517 3.88693
29 5L9V OGA 0.001334 0.45617 3.96825
30 3KV5 OGA 0.004624 0.43989 4.59364
31 5C3R HMU 0.000442 0.45846 5.30035
32 5C3R AKG 0.000442 0.45846 5.30035
33 5L9B AKG 0.001348 0.45594 5.55556
34 4BQY FNT 0.0003298 0.4549 5.55556
35 3HQR OGA 0.001612 0.40336 5.69106
36 4M26 ZZU 0.0001577 0.4786 6.00707
37 4M26 SIN 0.0001577 0.4786 6.00707
38 4M26 AKG 0.00008515 0.42405 6.00707
39 4XAC AKG 0.000017 0.44037 6.34921
40 4ZXA H8N 0.02104 0.40188 6.36042
41 5EPA AKG 0.0002009 0.41416 6.45161
42 4IE6 UN9 0.00002586 0.44642 6.71378
43 5C5T AKG 0.00006732 0.52609 7.01754
44 4P7X AKG 0.0004741 0.4388 7.77385
45 4P7X YCP 0.0004741 0.4388 7.77385
46 5A3T MMK 0.001578 0.44116 8.12721
47 4BXF AKG 0.00002678 0.43167 8.83392
48 4OJ8 2TQ 0.01303 0.41733 8.83392
49 4OJ8 AKG 0.01117 0.41709 8.83392
50 4XCB HY0 0.001204 0.44022 9.1954
51 4XCB AKG 0.0001224 0.42495 9.1954
52 2Q8C AKG 0.00306 0.4479 9.54064
53 1GP6 QUE 0.002299 0.428 9.54064
54 1GP6 DH2 0.002109 0.428 9.54064
55 1GP6 SIN 0.002109 0.428 9.54064
56 5F3I 5UJ 0.009172 0.42765 9.54064
57 4NPL AKG 0.00006839 0.42213 10.8
58 1DRY AKG 0.00003845 0.50717 11.6608
59 1DRY AAG 0.00003845 0.50717 11.6608
60 2OG7 SIN 0.000004174 0.43663 12.7208
61 2G30 ALA ALA PHE 0.01889 0.40975 13.9535
62 4BG1 IVL 0.01449 0.41352 14.1343
63 4BG1 OGA 0.01449 0.41352 14.1343
64 1YQC GLV 0.01125 0.43651 20.5882
Pocket No.: 2; Query (leader) PDB : 1OS7; Ligand: TAU; Similar sites found: 81
This union binding pocket(no: 2) in the query (biounit: 1os7.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HV0 AKG 0.0001187 0.44967 1.38249
2 3H7J PPY 0.001336 0.40747 2.05761
3 3PUA OGA 0.002659 0.45419 2.12014
4 1ODM ASV 0.008019 0.40287 2.12014
5 4J25 OGA 0.00006711 0.42219 2.18341
6 2RDQ AKG 0.0006586 0.44424 2.4735
7 3OPT AKG 0.007967 0.42842 2.4735
8 3PUR 2HG 0.009509 0.42511 2.4735
9 2WBP SIN 0.0001527 0.45494 2.82686
10 2WBP ZZU 0.0001527 0.45494 2.82686
11 5LUN ARG 0.003465 0.42025 2.82686
12 2PFY PCA 0.02365 0.41176 2.82686
13 5LUN OGA 0.0008322 0.4015 2.82686
14 4GJY OGA 0.0002088 0.51551 2.97872
15 2JIG PD2 0.00005194 0.44347 3.125
16 5M0T AKG 0.001369 0.47146 3.18021
17 2FCU AKG 0.00007647 0.4171 3.18021
18 4YRD 3IT 0.008907 0.41384 3.18021
19 4RFR RHN 0.0001656 0.46211 3.44828
20 5IQT 6CU 0.0008485 0.44334 3.53357
21 5IQT AKG 0.000895 0.43656 3.53357
22 4OCT AKG 0.00006842 0.44626 3.6036
23 1T27 PCW 0.01991 0.40365 3.69004
24 3AVR OGA 0.0000329 0.55408 3.88693
25 5FP3 3JI 0.0004566 0.453 3.88693
26 4CCK OGA 0.00001015 0.43176 3.88693
27 3AVS OGA 0.0001009 0.43098 3.88693
28 4Y3O OGA 0.00001428 0.42755 3.88693
29 4IGQ THR M3L GLN 0.001117 0.42726 3.88693
30 4UF0 MMK 0.001378 0.40517 3.88693
31 5L9V OGA 0.001334 0.45617 3.96825
32 1H2M OGA 0.0002513 0.51272 4.24028
33 1H2K OGA 0.0002543 0.51213 4.24028
34 3P3N AKG 0.0004003 0.50097 4.24028
35 4B7E OGA 0.000517 0.49304 4.24028
36 2WA4 069 0.000862 0.46001 4.24028
37 3KV5 OGA 0.004624 0.43989 4.59364
38 4LIT AKG 0.0001626 0.40234 4.947
39 5C3R HMU 0.000442 0.45846 5.30035
40 5C3R AKG 0.000442 0.45846 5.30035
41 5L9B AKG 0.001348 0.45594 5.55556
42 4BQY FNT 0.0003298 0.4549 5.55556
43 2HZL PYR 0.023 0.4057 5.65371
44 3HQR OGA 0.001612 0.40336 5.69106
45 4M26 AKG 0.00008515 0.53089 6.00707
46 4M26 SIN 0.0001577 0.4786 6.00707
47 4M26 ZZU 0.0001577 0.43702 6.00707
48 3KV4 OGA 0.008043 0.42983 6.00707
49 4XAC AKG 0.000017 0.44037 6.34921
50 4ZXA H8N 0.02104 0.40188 6.36042
51 5EPA AKG 0.0002009 0.41416 6.45161
52 4IE6 UN9 0.00002586 0.44642 6.71378
53 5C5T AKG 0.00006732 0.52609 7.01754
54 3ZGJ RMN 0.01088 0.42085 7.42049
55 4P7X AKG 0.0004741 0.4388 7.77385
56 4P7X YCP 0.0004741 0.4388 7.77385
57 5A3T MMK 0.001578 0.44116 8.12721
58 2Z48 NGA 0.03777 0.40322 8.48057
59 4OJ8 AKG 0.000003766 0.53702 8.83392
60 4OJ8 2TQ 0.000003849 0.51728 8.83392
61 4BXF AKG 0.00002678 0.43167 8.83392
62 1NX4 AKG 0.000006448 0.45368 9.15751
63 4XCB HY0 0.001204 0.44022 9.1954
64 4XCB AKG 0.0001224 0.42495 9.1954
65 2Q8C AKG 0.00306 0.4479 9.54064
66 1GP6 QUE 0.002299 0.428 9.54064
67 1GP6 SIN 0.002109 0.428 9.54064
68 1GP6 DH2 0.002109 0.428 9.54064
69 5F3I 5UJ 0.009172 0.42765 9.54064
70 4NPL AKG 0.00006839 0.42213 10.8
71 4CCN OGA 0.00001863 0.56973 11.4286
72 1DRY AAG 0.00003845 0.50717 11.6608
73 1DRY AKG 0.00003845 0.50717 11.6608
74 2OG7 SIN 0.000004174 0.43663 12.7208
75 3NNF AKG 0.0000008488 0.46139 13.0742
76 2G30 ALA ALA PHE 0.01889 0.40975 13.9535
77 4BG1 IVL 0.000003312 0.54202 14.1343
78 4BG1 OGA 0.01449 0.41352 14.1343
79 2IUW AKG 0.00003544 0.44921 15.9011
80 4CCO OGA 0.00004926 0.54058 20
81 1YQC GLV 0.01125 0.43651 20.5882
Pocket No.: 3; Query (leader) PDB : 1OS7; 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: 1os7.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1OS7; Ligand: AKG; Similar sites found: 3
This union binding pocket(no: 4) in the query (biounit: 1os7.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OZ5 7XY 0.008327 0.40058 3.18021
2 5JP0 BGC 0.01373 0.41737 8.48057
3 3SK2 GRI 0.0291 0.40027 9.84848
Pocket No.: 5; Query (leader) PDB : 1OS7; Ligand: TAU; Similar sites found: 3
This union binding pocket(no: 5) in the query (biounit: 1os7.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OZ5 7XY 0.008327 0.40058 3.18021
2 5JP0 BGC 0.01373 0.41737 8.48057
3 3SK2 GRI 0.0291 0.40027 9.84848
Pocket No.: 6; Query (leader) PDB : 1OS7; Ligand: TAU; 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: 1os7.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1OS7; Ligand: AKG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1os7.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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