Receptor
PDB id Resolution Class Description Source Keywords
1K0E 2 Å EC: 4.1.3.- THE CRYSTAL STRUCTURE OF AMINODEOXYCHORISMATE SYNTHASE FROM FORMATE GROWN CRYSTALS ESCHERICHIA COLI AMINODEOXYCHORISMATE SYNTHASE CHORISMATE GLUTAMINE TRYPTOPHAN PABA SYNTHASE P-AMINOBENZOATE SYNTHASE LYASE
Ref.: STRUCTURE OF ESCHERICHIA COLI AMINODEOXYCHORISMATE SYNTHASE: ARCHITECTURAL CONSERVATION AND DIVERSITY IN CHORISMATE-UTILIZING ENZYMES. BIOCHEMISTRY V. 41 2198 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:1701;
Invalid;
none;
submit data
46.025 C H2 O2 C(=O)...
TRP A:601;
B:602;
Valid;
Valid;
none;
none;
submit data
204.225 C11 H12 N2 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1K0E 2 Å EC: 4.1.3.- THE CRYSTAL STRUCTURE OF AMINODEOXYCHORISMATE SYNTHASE FROM FORMATE GROWN CRYSTALS ESCHERICHIA COLI AMINODEOXYCHORISMATE SYNTHASE CHORISMATE GLUTAMINE TRYPTOPHAN PABA SYNTHASE P-AMINOBENZOATE SYNTHASE LYASE
Ref.: STRUCTURE OF ESCHERICHIA COLI AMINODEOXYCHORISMATE SYNTHASE: ARCHITECTURAL CONSERVATION AND DIVERSITY IN CHORISMATE-UTILIZING ENZYMES. BIOCHEMISTRY V. 41 2198 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1K0G - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 1K0E - TRP C11 H12 N2 O2 c1ccc2c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1K0G - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 1K0E - TRP C11 H12 N2 O2 c1ccc2c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1K0G - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 1K0E - TRP C11 H12 N2 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TRP; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 TRP 1 1
2 DTR 1 1
3 LTN 0.765957 0.777778
4 3IL 0.666667 0.75
5 4Z9 0.666667 0.75
6 TR7 0.666667 0.833333
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 0.484375 0.636364
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 0.43662 0.644444
23 78U 0.42623 0.794118
24 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.424658 0.627907
25 0ZN 0.421687 0.673913
26 4OG 0.416667 0.8
27 ASP TRP ASN 0.415584 0.673913
28 GLU ASP ASN ASP TRP ASN 0.415584 0.673913
29 LSW 0.411765 0.680851
30 X95 0.411765 0.680851
31 LYS TRP LYS 0.402597 0.638298
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1K0E; Ligand: TRP; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 1k0e.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4B2Z P5S 0.02704 0.40567 1.33929
2 5MRH Q9Z 0.009058 0.41229 1.98676
3 4XMF HSM 0.003041 0.45291 2.17391
4 2Z5Y HRM 0.00746 0.4164 2.20751
5 3T1A 5MA 0.01213 0.40003 2.20751
6 4OYA 1VE 0.01377 0.43779 2.42826
7 5LFV SIA GAL NAG 0.01546 0.40942 2.52366
8 4JWH SAH 0.008916 0.41463 2.55591
9 4GID 0GH 0.02217 0.44078 2.57732
10 3KU0 ADE 0.004389 0.42691 2.78884
11 1PJS SAH 0.008759 0.4084 3.31126
12 1LSH PLD 0.02073 0.40259 3.44828
13 3IX8 TX3 0.01538 0.40485 3.46821
14 1RYD GLC 0.00262 0.44631 3.61757
15 2G30 ALA ALA PHE 0.00003508 0.55816 3.87597
16 5L2R MLA 0.01397 0.42028 3.97351
17 4I54 1C1 0.0245 0.40028 3.97351
18 1Y7P RIP 0.001442 0.46234 4.03587
19 2J9C ATP 0.01232 0.40944 4.20168
20 2J9D ADP 0.01383 0.40089 4.20168
21 2VDF OCT 0.0000002782 0.67402 4.34783
22 4CNE SAH 0.01173 0.4007 4.49438
23 4KBA 1QM 0.005416 0.42317 4.53172
24 4USI ATP 0.008283 0.41129 4.54545
25 5XDT ZI7 0.01619 0.40517 5.51948
26 5F6U 5VK 0.0005919 0.4885 5.73248
27 4FMS BDP 0.006328 0.42481 6.04534
28 1V3S ATP 0.009921 0.40589 6.89655
29 5DQ8 FLF 0.01702 0.40797 9.16667
30 1CBF SAH 0.003738 0.41941 10.1754
31 5MEX PAP 0.008415 0.40736 10.2484
32 2QES ADE 0.002908 0.43775 12.2605
33 1KGI T4A 0.003564 0.43182 12.5984
34 4YG6 GAL NAG 0.01502 0.40637 13.4969
35 1GXU 2HP 0.02491 0.40829 14.2857
36 1I1Q TRP 0.0000000005414 0.76297 45.2539
Pocket No.: 2; Query (leader) PDB : 1K0E; Ligand: TRP; Similar sites found: 23
This union binding pocket(no: 2) in the query (biounit: 1k0e.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PAB THG 0.01197 0.4002 1.3245
2 4PVV HO4 0.04188 0.40023 1.85185
3 4I53 1C1 0.0135 0.4034 1.95531
4 2QE0 NAP 0.0296 0.40981 1.98676
5 3E9I XAH 0.0255 0.40164 1.98676
6 1NV8 MEQ 0.02569 0.40024 2.46479
7 1NV8 SAM 0.02721 0.40024 2.46479
8 4JWJ SAH 0.01259 0.40978 2.9703
9 5HCY 60D 0.03122 0.40949 3.62538
10 1JL0 PUT 0.01747 0.41037 3.89222
11 3AAQ ARU 0.03854 0.4002 3.96601
12 4Q3F TLA 0.0105 0.42132 5.12821
13 5J8O 6GZ 0.001545 0.44159 5.64516
14 5BV6 35G 0.01421 0.40056 5.92105
15 1V9A SAH 0.007356 0.41006 6.27615
16 5MW4 5JU 0.03444 0.4007 7.78443
17 3MTX PGT 0.008822 0.42698 7.94702
18 3L9R L9Q 0.02488 0.40679 8.12721
19 1JA9 NDP 0.02786 0.40322 10.9489
20 3KPB SAM 0.02419 0.40741 11.4754
21 4XIZ LPP 0.02971 0.40182 17.1429
22 5N2D 8J8 0.001225 0.41197 18.75
23 1I7M PUT 0.02067 0.40476 19.403
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