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Receptor
PDB id Resolution Class Description Source Keywords
1TYB 2.5 Å EC: 6.1.1.1 STRUCTURAL ANALYSIS OF A SERIES OF MUTANTS OF TYROSYL-TRNA S ENHANCEMENT OF CATALYSIS BY HYDROPHOBIC INTERACTIONS GEOBACILLUS STEAROTHERMOPHILUS AMINOACYL-TRNA SYNTHASE
Ref.: STRUCTURAL ANALYSIS OF A SERIES OF MUTANTS OF TYROS SYNTHETASE: ENHANCEMENT OF CATALYSIS BY HYDROPHOBIC INTERACTIONS TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TYR E:320;
Valid;
none;
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181.189 C9 H11 N O3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TS1 2.5 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF A DELETION MUTANT OF A TYROSYL-T/RNA SYNTHETASE COMPLEXED WITH TYROSINE GEOBACILLUS STEAROTHERMOPHILUS LIGASE (SYNTHETASE)
Ref.: CRYSTAL STRUCTURE OF A DELETION MUTANT OF A TYROSYL-TRNA SYNTHETASE COMPLEXED WITH TYROSINE. J.MOL.BIOL. V. 194 287 1987
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1TYB - TYR C9 H11 N O3 c1cc(ccc1C....
2 4TS1 Kd = 11.6 uM TYR C9 H11 N O3 c1cc(ccc1C....
3 1TYD - TYR C9 H11 N O3 c1cc(ccc1C....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1WQ4 - TYR C9 H11 N O3 c1cc(ccc1C....
2 2YXN - AZY C9 H10 N4 O3 c1cc(c(cc1....
3 1WQ3 - IYR C9 H10 I N O3 c1cc(c(cc1....
4 1X8X - TYR C9 H11 N O3 c1cc(ccc1C....
5 1TYB - TYR C9 H11 N O3 c1cc(ccc1C....
6 4TS1 Kd = 11.6 uM TYR C9 H11 N O3 c1cc(ccc1C....
7 1TYD - TYR C9 H11 N O3 c1cc(ccc1C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1WQ4 - TYR C9 H11 N O3 c1cc(ccc1C....
2 2YXN - AZY C9 H10 N4 O3 c1cc(c(cc1....
3 1WQ3 - IYR C9 H10 I N O3 c1cc(c(cc1....
4 1X8X - TYR C9 H11 N O3 c1cc(ccc1C....
5 1Y42 - TYR C9 H11 N O3 c1cc(ccc1C....
6 1JIL ic50 = 4 nM 485 C17 H24 N2 O8 C[C@@H]1[C....
7 2PID - YSA C19 H23 N7 O8 S c1cc(ccc1C....
8 1TYB - TYR C9 H11 N O3 c1cc(ccc1C....
9 4TS1 Kd = 11.6 uM TYR C9 H11 N O3 c1cc(ccc1C....
10 1TYD - TYR C9 H11 N O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TYR; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 TYR 1 1
2 DTY 1 1
3 TYC 0.694444 0.78125
4 PFF 0.657895 0.741935
5 4BF 0.615385 0.741935
6 PHI 0.615385 0.741935
7 TFQ 0.595238 0.666667
8 0A1 0.585366 0.9
9 7N8 0.585366 0.666667
10 4AF 0.585366 0.827586
11 4CF 0.571429 0.733333
12 PHE 0.564103 0.814815
13 DPN 0.564103 0.814815
14 34H 0.564103 0.666667
15 PBF 0.531915 0.8
16 PTR 0.521739 0.675
17 AEG 0.513514 0.689655
18 DAH 0.5 0.84375
19 3NF 0.478261 0.764706
20 TYE 0.475 0.8
21 IYR 0.468085 0.818182
22 YOF 0.468085 0.818182
23 4HP 0.447368 0.642857
24 2LT 0.444444 0.794118
25 485 0.442623 0.613636
26 E42 0.433962 0.9
27 33S 0.416667 0.741935
28 HPP 0.414634 0.655172
29 NAL 0.411765 0.766667
30 AZY 0.4 0.658537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TS1; Ligand: TYR; Similar sites found with APoc: 76
This union binding pocket(no: 1) in the query (biounit: 4ts1.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1C4Q GLA GAL BGC None
2 3ZZQ TRP None
3 3ZZS TRP None
4 1WAP TRP None
5 5AE2 FAD 1.25392
6 5AE2 FYC 1.25392
7 6MPT C30 2.0979
8 3R96 ACO 2.12766
9 3R96 AMP 2.12766
10 4XTX 590 2.22222
11 4JYM KKN 2.22222
12 4HIA FMN 2.27273
13 2ART LPA AMP 2.29008
14 4A91 GLU 2.34899
15 4IPH 1FJ 2.43902
16 2C91 NAP 2.50784
17 4QAC KK3 2.76498
18 1WPY BTN 2.97872
19 2Z49 AMG 3.1348
20 3IES M24 3.1348
21 4RF7 ARG 3.1348
22 1MV8 GDX 3.1348
23 3T4L ZEA 3.33333
24 1YKD CMP 3.44828
25 5LU5 M7P 3.5533
26 3C3N FMN 3.84615
27 1TF9 PHI 3.87324
28 2BNJ XYP XYP AHR FER 3.9604
29 5T2U NAP 4.03226
30 2IU8 PLM 4.07523
31 6GNO XDI 4.44444
32 5CB8 ADX 4.56853
33 2GJ5 VD3 4.93827
34 6AM8 PLT 5.01567
35 5BVE 4VG 5.01567
36 4D57 ARG AMP 5.01567
37 3H7R NAP 5.01567
38 3QDL FMN 5.2381
39 5DK4 ATP 5.32915
40 5DK4 5BX 5.32915
41 3EUF BAU 5.32915
42 5LRT ADP 5.32915
43 3ACL 3F1 5.40541
44 2E5A LAQ 5.64263
45 2BP1 NDP 5.64263
46 5OF1 SAL 5.71429
47 5SVV FMN 5.83942
48 3WR7 COA 5.88235
49 4EN4 GT1 6.41026
50 4EN4 ATP 6.41026
51 4EN4 GT0 6.41026
52 2WKQ FMN 6.89655
53 4FAJ LEU VAL THR LEU VAL PHE VAL 6.89655
54 1R6T TYM 7.21003
55 3LVW GSH 7.21003
56 1R6U TYM 7.21003
57 2CM4 RCL 7.33333
58 4PW9 MSS 7.54717
59 4FE2 ASP 8.62745
60 5D2H AKG 8.83392
61 4J75 TYM 9.09091
62 4R57 ACO 9.09091
63 3ZF8 GDP 9.18033
64 1F9V ADP 9.2219
65 4CL6 7SB 11.1111
66 6BYM HC3 11.33
67 4NG2 OHN 11.413
68 5DJT FMN 11.4754
69 2QTR NXX 11.6402
70 3EWK FAD 12.3348
71 6D6L FY4 12.3529
72 4TW7 37K 12.5
73 6CI9 NAP 13.5135
74 5J75 6GQ 16.2879
75 4TO8 FLC 16.4384
76 2G36 TRP 25.3918
Pocket No.: 2; Query (leader) PDB : 4TS1; Ligand: TYR; Similar sites found with APoc: 29
This union binding pocket(no: 2) in the query (biounit: 4ts1.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZZL TRP None
2 1QAW TRP None
3 2HAW 2PN 1.61812
4 5AA4 6X4 2.50784
5 5YS9 FAD 2.50784
6 3DHV DAL AMP 2.82132
7 5LGA 6VH 3
8 5F7V GLC GLC GLC GLC 3.1348
9 2DXU BT5 3.40426
10 3FWN 6PG 3.76176
11 3UIE ADX 4
12 3EUT DCR 4.07523
13 2OFV 242 4.33213
14 2BJK NAD 4.70219
15 4R38 RBF 5
16 2X6T NAP 5.01567
17 5VM6 9EG 5.10949
18 4WB7 ATP 5.64263
19 1G8K MGD 6.26959
20 1FFU CDP 7.31707
21 1GTE FMN 8.46395
22 1GTE IUR 8.46395
23 4NST ADP 8.58209
24 3LF0 ATP 9.64912
25 3EFV NAD 9.71787
26 1KGI T4A 10.2362
27 4EWH T77 10.9091
28 3F8K COA 13.75
29 2Z6D FMN 19.2308
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