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Receptor
PDB id Resolution Class Description Source Keywords
1JIL 2.2 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF S. AUREUS TYRRS IN COMPLEX WITH SB28448 STAPHYLOCOCCUS AUREUS TYROSYL-TRNA SYNTHETASE STAPHYLOCOCCUS AUREUS TRUNCATION BASED INHIBITOR DESIGN LIGASE
Ref.: CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS TYROSYL-SYNTHETASE IN COMPLEX WITH A CLASS OF POTENT AND SP INHIBITORS. PROTEIN SCI. V. 10 2008 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
485 A:421;
Valid;
none;
ic50 = 4 nM
384.381 C17 H24 N2 O8 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JIL 2.2 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF S. AUREUS TYRRS IN COMPLEX WITH SB28448 STAPHYLOCOCCUS AUREUS TYROSYL-TRNA SYNTHETASE STAPHYLOCOCCUS AUREUS TRUNCATION BASED INHIBITOR DESIGN LIGASE
Ref.: CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS TYROSYL-SYNTHETASE IN COMPLEX WITH A CLASS OF POTENT AND SP INHIBITORS. PROTEIN SCI. V. 10 2008 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1JIL ic50 = 4 nM 485 C17 H24 N2 O8 C[C@@H]1[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1JIL ic50 = 4 nM 485 C17 H24 N2 O8 C[C@@H]1[C....
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: 485; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 485 1 1
2 DTY 0.442623 0.613636
3 TYR 0.442623 0.613636
4 TYC 0.42623 0.681818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JIL; Ligand: 485; Similar sites found with APoc: 110
This union binding pocket(no: 1) in the query (biounit: 1jil.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3ITA AIC 0.852273
2 4FAI PBD 0.909091
3 3ZIU LSS 1.66667
4 5Z5I XYP 1.66667
5 2O2C G6Q 1.66667
6 5X8G S0N 1.66667
7 2G50 ALA 1.66667
8 4FGC PQ0 1.81818
9 5FJJ MAN 1.90476
10 5IRN ADP 1.90476
11 3SBZ MLI 1.98413
12 5XQL C2E 2.06186
13 1T3D CYS 2.07612
14 1G51 AMP 2.14286
15 6E1Q CFA 2.14286
16 4C2C ALA ALA ALA 2.14286
17 2D7I NGA 2.14286
18 3KAL HGS 2.14286
19 2XZ9 PYR 2.16049
20 1NLU IVA PHI TYB 2.16216
21 3ESS 18N 2.17391
22 3I6B KDO 2.22222
23 3I6I NDP 2.31214
24 4KJU 1RH 2.32558
25 4AT0 FAD 2.38095
26 3BP1 GUN 2.41379
27 5VKM GAL SIA 2.46914
28 1KQN NAD 2.50896
29 4F9U PBD 2.5641
30 2ZJ1 NAD 2.61905
31 2ZJ1 ARJ 2.61905
32 1GQ2 OXL 2.61905
33 3R6K FUC GAL GLA 2.62295
34 5NM7 GLY 2.63158
35 3COW 52H 2.65781
36 2HW1 FRU 2.68456
37 2V0C LEU LMS 2.85714
38 1YFS ALA 2.85714
39 3ZF8 GDP 2.95082
40 1V0C ACO 2.9703
41 1V0C KNC 2.9703
42 5DK4 ATP 3.03951
43 5DK4 5BX 3.03951
44 1PFY MSP 3.09524
45 5TSU CYS 3.09524
46 2X3F APC 3.15789
47 2H29 DND 3.1746
48 2HBL AMP 3.41463
49 1Q19 SSC 3.57143
50 5VM6 9EG 3.64964
51 2QTR NXX 3.7037
52 1NC4 DOF 3.72093
53 5E5U MLI 4.0201
54 5M6N 7H9 4.23729
55 2X1L ADN 4.28571
56 5VX5 FUC GAL NAG GAL BGC 4.32099
57 3QX9 ATP 4.34783
58 4XV1 904 4.45205
59 2Z48 A2G 4.52381
60 2Z49 AMG 4.52381
61 2Z48 NGA 4.52381
62 4AQ4 G3P 4.53461
63 5XET ME8 4.7619
64 3KFL ME8 4.7619
65 4RF7 ARG 5.2381
66 1MFI FHC 5.26316
67 2I8T GDD 5.38922
68 2GZ3 NAP 5.46448
69 3UEC ALA ARG TPO LYS 5.47945
70 6EV2 BGC 5.52995
71 5O0B 9FE 5.55556
72 5VX9 FUC GAL NAG GAL BGC 5.59006
73 3OJF IMJ 5.83658
74 5LLT DND 6.10329
75 3C8Z 5CA 6.28019
76 3AFH GSU 6.42857
77 5LIA 6XN 6.42857
78 4K55 H6P 6.45161
79 4RHS SIA SIA GAL 6.55738
80 1LQA NDP 6.6474
81 5X3D 7XL 6.875
82 6HLY G9Z 7.03812
83 1QKQ MAN 7.04225
84 5F90 GLA GAL BGC 5VQ 7.05128
85 4XZ3 ACP 7.3913
86 3HRD NIO 7.5
87 1VBH PEP 7.61905
88 6B5K TYD 7.77027
89 1R6T TYM 8.33333
90 1R6U TYM 8.33333
91 4C3Y ANB 8.80952
92 4C3Y FAD 8.80952
93 1P7T PYR 8.80952
94 3T4L ZEA 8.88889
95 1K4M NAD 8.92019
96 4J75 TYM 9.29095
97 1F9V ADP 9.51009
98 3PMA SCR 10.8108
99 2G36 TRP 11.7647
100 2ZE3 AKG 12
101 1WAP TRP 12
102 1QAW TRP 12.1622
103 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 13.1579
104 3ZZQ TRP 13.8462
105 3ZZS TRP 13.8462
106 5CIC 51R 15.7407
107 4NAT 2W5 26.25
108 4NAT ADP 26.25
109 4TO8 FLC 33.5616
110 3H0L ADP 39.3617
Pocket No.: 2; Query (leader) PDB : 1JIL; Ligand: 485; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1jil.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JIL; Ligand: 485; 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: 1jil.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1JIL; Ligand: 485; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1jil.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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