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Receptor
PDB id Resolution Class Description Source Keywords
1X8X 2 Å EC: 6.1.1.1 TYROSYL T-RNA SYNTHETASE FROM E.COLI COMPLEXED WITH TYROSINE ESCHERICHIA COLI LIGASE RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGSTRUCTURAL GENOMICS
Ref.: STRUCTURAL SNAPSHOTS OF THE KMSKS LOOP REARRANGEMEN AMINO ACID ACTIVATION BY BACTERIAL TYROSYL-TRNA SYN J.MOL.BIOL. V. 346 105 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:951;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
TYR A:952;
Valid;
none;
submit data
181.189 C9 H11 N O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1X8X 2 Å EC: 6.1.1.1 TYROSYL T-RNA SYNTHETASE FROM E.COLI COMPLEXED WITH TYROSINE ESCHERICHIA COLI LIGASE RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGSTRUCTURAL GENOMICS
Ref.: STRUCTURAL SNAPSHOTS OF THE KMSKS LOOP REARRANGEMEN AMINO ACID ACTIVATION BY BACTERIAL TYROSYL-TRNA SYN J.MOL.BIOL. V. 346 105 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 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....
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 : 1X8X; Ligand: TYR; Similar sites found with APoc: 105
This union binding pocket(no: 1) in the query (biounit: 1x8x.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5DJT FMN None
2 3ZZS TRP None
3 2V0U FMN None
4 1QAW TRP None
5 3ITA AIC 0.931677
6 3WR7 COA 1.17647
7 1QKQ MAN 1.40845
8 6CI9 NAP 1.5444
9 3SBZ MLI 1.5873
10 4R57 ACO 1.70455
11 3IES M24 1.86335
12 2OJW ADP 1.86335
13 3LVW GSH 2.17391
14 3PE2 E1B 2.17391
15 5BVE 4VG 2.17391
16 6E1Q CFA 2.17391
17 3RJ5 NAD 2.3622
18 1GVE NAP 2.44648
19 6MPT C30 2.44755
20 2E5A LAQ 2.48447
21 1SBR VIB 2.5
22 3ZF8 GDP 2.62295
23 3ROE THM 2.64151
24 2ART LPA AMP 2.67176
25 5XVG 8FX 2.73038
26 1V25 ANP 2.79503
27 2C91 NAP 2.79503
28 5VYR GMP 3.06513
29 5VYR B62 3.06513
30 5O0B 9FE 3.08642
31 2A8X FAD 3.10559
32 1EWF PC1 3.10559
33 3E9I XAH 3.10559
34 5OVV ACE ILE GLU SER THR GLU ILE 3.25203
35 3A7R LAQ 3.41615
36 1COY FAD 3.41615
37 1WXI AMP 3.63636
38 2QTR NXX 3.7037
39 2G36 TRP 3.72671
40 3JYN NDP 3.72671
41 2Z6C FMN 3.87597
42 1WAP TRP 4
43 4D57 ARG AMP 4.03727
44 3BP1 GUN 4.13793
45 5N87 N66 4.15335
46 2AG4 OLA 4.26829
47 2AG4 LP3 4.26829
48 4R38 RBF 4.28571
49 5LUN OGA 4.34783
50 5LUN ARG 4.34783
51 4GCZ FMN 4.34783
52 4XTX 590 4.44444
53 5XDT MB3 4.54545
54 3ZZQ TRP 4.61538
55 4FAJ LEU VAL THR LEU VAL PHE VAL 4.65839
56 5WXU FLC 4.65839
57 4EN4 ATP 4.80769
58 4EN4 GT1 4.80769
59 4EN4 GT0 4.80769
60 5DJU FMN 4.91803
61 2E7Z MGD 4.96894
62 5EH0 5NW 5.03876
63 4EES FMN 5.21739
64 1GTE FMN 5.2795
65 1GTE IUR 5.2795
66 4JTA NAP 5.2795
67 1T90 NAD 5.2795
68 5MZY 8EZ 5.28302
69 1T3D CYS 5.59006
70 4C2C ALA ALA ALA 5.59006
71 4CS4 AXZ 5.59006
72 4CS4 ANP 5.59006
73 4HIA FMN 5.68182
74 5SVV FMN 5.83942
75 1PVN MZP 6.38298
76 3I7V B4P 6.71642
77 3P7N FMN 6.97674
78 1R6T TYM 7.14286
79 2WKQ FMN 7.14286
80 1R6U TYM 7.14286
81 2IV2 MGD 7.45342
82 4MFL MFK 7.45342
83 3T4L ZEA 7.77778
84 5DK4 ATP 8.38509
85 5DK4 5BX 8.38509
86 5LXT GTP 8.39161
87 2Z6D FMN 8.46154
88 1G0N NDP 8.83392
89 1SQL GUN 8.90411
90 2VH6 GSV 8.95522
91 2WSB NAD 9.05512
92 4J75 TYM 9.31677
93 5OVC ACE GLU ALA GLN THR ARG LEU 9.375
94 4CQM NAP 9.83607
95 2DXU BT5 10.2128
96 3H5N ATP 10.4816
97 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 10.5263
98 1L6O SER LEU LYS LEU MET THR THR VAL 10.5263
99 5VM6 9EG 10.9489
100 5ABH YWN 11.8012
101 2AZC 3TL 12.1212
102 4IPH 1FJ 12.1951
103 6GNO XDI 14.0741
104 1XOC VAL ASP SER LYS ASN THR SER SER TRP 14.9068
105 3H0L ADP 15.9574
Pocket No.: 2; Query (leader) PDB : 1X8X; Ligand: TYR; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 1x8x.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5AA4 6X4 1.86335
2 5B4T 3HR 3.07692
3 5B4T NAD 3.07692
4 3EFV NAD 3.72671
5 4NG2 OHN 4.34783
6 6D6L FY4 4.70588
7 2XTS MTE 10.2439
8 4UDB CV7 10.2941
Pocket No.: 3; Query (leader) PDB : 1X8X; Ligand: TYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1x8x.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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