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Receptor
PDB id Resolution Class Description Source Keywords
1I1Q 1.9 Å EC: 4.1.3.27 STRUCTURE OF THE COOPERATIVE ALLOSTERIC ANTHRANILATE SYNTHAS SALMONELLA TYPHIMURIUM SALMONELLA TYPHIMURIUM TRYPTOPHAN BIOSYNTHESIS LYASE
Ref.: STRUCTURE OF THE COOPERATIVE ALLOSTERIC ANTHRANILAT SYNTHASE FROM SALMONELLA TYPHIMURIUM. NAT.STRUCT.BIOL. V. 8 243 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TRP A:1001;
Valid;
none;
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204.225 C11 H12 N2 O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I1Q 1.9 Å EC: 4.1.3.27 STRUCTURE OF THE COOPERATIVE ALLOSTERIC ANTHRANILATE SYNTHAS SALMONELLA TYPHIMURIUM SALMONELLA TYPHIMURIUM TRYPTOPHAN BIOSYNTHESIS LYASE
Ref.: STRUCTURE OF THE COOPERATIVE ALLOSTERIC ANTHRANILAT SYNTHASE FROM SALMONELLA TYPHIMURIUM. NAT.STRUCT.BIOL. V. 8 243 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1I1Q - TRP C11 H12 N2 O2 c1ccc2c(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1I1Q - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 1I7Q - PYR C3 H4 O3 CC(=O)C(=O....
3 1I7S - TRP C11 H12 N2 O2 c1ccc2c(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1I1Q - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 1I7Q - PYR C3 H4 O3 CC(=O)C(=O....
3 1I7S - TRP C11 H12 N2 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TRP; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 DTR 1 1
2 TRP 1 1
3 LTN 0.765957 0.777778
4 TR7 0.666667 0.833333
5 3IL 0.666667 0.75
6 4Z9 0.666667 0.75
7 FT6 0.561404 0.888889
8 IAC 0.538462 0.787879
9 TSR 0.529412 0.722222
10 IOP 0.518519 0.764706
11 R59 0.515152 0.72093
12 R38 0.515152 0.72093
13 3IB 0.491228 0.742857
14 ITW 0.491228 0.694444
15 IAD 0.484375 0.738095
16 TRP GLY 0.476923 0.704545
17 TSS 0.471698 0.666667
18 CTE 0.467742 0.888889
19 DTE 0.467742 0.888889
20 IAV 0.461538 0.738095
21 IAG 0.459016 0.738095
22 LYS TRP 0.432432 0.673913
23 78U 0.42623 0.794118
24 0ZN 0.421687 0.673913
25 4OG 0.416667 0.8
26 X95 0.411765 0.680851
27 LSW 0.411765 0.680851
28 ASP TRP ASN 0.405063 0.673913
29 GLU ASP ASN ASP TRP ASN 0.405063 0.673913
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I1Q; Ligand: TRP; Similar sites found with APoc: 111
This union binding pocket(no: 1) in the query (biounit: 1i1q.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3CTY FAD 2.19436
2 5KWW 6YA 2.60417
3 4I9B NAD 2.60417
4 2DXU BT5 2.97872
5 1J0D 5PA 3.125
6 4I54 1C1 3.125
7 3VYW SAM 3.24675
8 5LY1 PPI 3.64583
9 1PJS SAH 3.64583
10 1VJY 460 3.64583
11 5NII FAD 3.64583
12 3G5S FAD 3.64583
13 1SAY PYR 3.64583
14 5F3I 5UJ 3.64583
15 2XCG XCG 4.03846
16 1NAA 6FA 4.16667
17 1NAA ABL 4.16667
18 2BJK NAD 4.16667
19 1P9B HDA 4.16667
20 5X1M THG 4.16667
21 5X1M DHB 4.16667
22 5BVE 4VG 4.16667
23 2QES ADE 4.16667
24 2YBQ UP2 4.45205
25 4B2Z P5S 4.46429
26 3APT FAD 4.51613
27 2ZXI FAD 4.6875
28 3AXB FAD 4.6875
29 3AXB PRO 4.6875
30 4NTC FAD 4.6875
31 3NT6 FAD 4.6875
32 5FPE 3TR 4.6875
33 6D6L FY4 4.70588
34 2VDF OCT 4.74308
35 3KLJ FAD 5.19481
36 3FV1 DYH 5.20833
37 5LYH 7B8 5.20833
38 1PIG BGC 5.20833
39 2OFV 242 5.20833
40 1UPA TPP 5.20833
41 3LL5 IPE 5.22088
42 3LL5 ADP 5.22088
43 4PIO SAH 5.72917
44 4KBA 1QM 5.72917
45 1RYD GLC 5.76923
46 5OCG 9R5 5.82011
47 6EDK 1YA 5.99078
48 3HAZ NAD 6.15385
49 4OYA 1VE 6.17021
50 4NG2 OHN 6.19469
51 1N46 PFA 6.25
52 1NZY BCA 6.25
53 5IOK ACE GLN THR ALA ARG KCR SER THR 6.33803
54 6FA4 D1W 6.35838
55 1LQY BB2 6.52174
56 6GEH FAD 6.64062
57 1JXZ BCA 6.77083
58 4GAH 0ET 6.77083
59 4LXQ FON 6.77083
60 4LXQ TYD 6.77083
61 6GNF ADP 6.77083
62 4D7E FAD 7.29167
63 3ZZH ARG 7.8125
64 4C2X NHW 7.8125
65 3VZ3 SSN 7.8125
66 4ASJ N6A 8.19113
67 5HCY 60D 8.33333
68 6GAR FAD 8.33333
69 2Z5Y HRM 8.33333
70 1H16 DTL 8.33333
71 1RZU ADP 8.33333
72 4ZUL UN1 8.33333
73 6C6O ENG 8.33333
74 4ZGS NAD 8.33333
75 3A16 PXO 8.84719
76 5N2D 8J8 9.02778
77 3PA8 621 9.05512
78 3MTX PGT 9.27152
79 5U19 827 9.375
80 5U19 SAH 9.375
81 2WME NAP 9.375
82 5DQ8 FLF 9.58333
83 1Y7P RIP 9.89583
84 3AR5 TM1 9.89583
85 3RHJ NAP 9.89583
86 2V1O COA 10.596
87 3HGM ATP 10.8844
88 6B5G NAD 10.9375
89 6B5G CQY 10.9375
90 4YRD 3IT 11.9792
91 5FUI APY 12.1212
92 3KU0 ADE 12.3506
93 4KPM BEN 12.5
94 1KGI T4A 13.3858
95 3A7R LAQ 13.5417
96 5Z3I ADE 13.5849
97 4EMV 0R9 13.7168
98 5BO9 SIA GAL NGS 14.5511
99 5BO9 CSF 14.5511
100 1E6E FAD 14.8438
101 2QZS GLC 15.1042
102 2QZS ADP 15.1042
103 2QZS 250 15.1042
104 1N07 FMN 15.3374
105 1N07 ADP 15.3374
106 3KPB SAM 15.5738
107 1V9A SAH 15.8996
108 3FPZ AHZ 18.2292
109 4TW7 37K 28.125
110 2TPI ILE VAL 31.0345
111 1K0E TRP 45.2539
Pocket No.: 2; Query (leader) PDB : 1I1Q; Ligand: TRP; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 1i1q.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 6FCX FAD 4.16667
2 5OF1 SAL 4.7619
3 3VZ3 NAP 7.8125
4 2WOX NDP 9.375
5 4TQK NAG 11.4583
Pocket No.: 3; Query (leader) PDB : 1I1Q; Ligand: TRP; 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: 1i1q.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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