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Receptor
PDB id Resolution Class Description Source Keywords
2NW9 1.8 Å EC: 1.13.11.11 CRYSTAL STRUCTURE OF TRYPTOPHAN 2,3-DIOXYGENASE (TDO) FROM X CAMPESTRIS IN COMPLEX WITH FERROUS HEME AND 6-FLUORO-TRYPTON ORTHEAST STRUCTURAL GENOMICS TARGET XCR13 XANTHOMONAS CAMPESTRIS PV. CAMPESTRIS ALL ALPHA-HELICAL PROTEIN STRUCTURAL GENOMICS PSI-2 PROTESTRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTNESG OXIDOREDUCTASE
Ref.: MOLECULAR INSIGHTS INTO SUBSTRATE RECOGNITION AND C BY TRYPTOPHAN 2,3-DIOXYGENASE. PROC.NATL.ACAD.SCI.USA V. 104 473 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FT6 A:307;
Valid;
none;
submit data
222.216 C11 H11 F N2 O2 c1cc2...
HEM A:401;
B:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MN B:307;
B:308;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NW9 1.8 Å EC: 1.13.11.11 CRYSTAL STRUCTURE OF TRYPTOPHAN 2,3-DIOXYGENASE (TDO) FROM X CAMPESTRIS IN COMPLEX WITH FERROUS HEME AND 6-FLUORO-TRYPTON ORTHEAST STRUCTURAL GENOMICS TARGET XCR13 XANTHOMONAS CAMPESTRIS PV. CAMPESTRIS ALL ALPHA-HELICAL PROTEIN STRUCTURAL GENOMICS PSI-2 PROTESTRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTNESG OXIDOREDUCTASE
Ref.: MOLECULAR INSIGHTS INTO SUBSTRATE RECOGNITION AND C BY TRYPTOPHAN 2,3-DIOXYGENASE. PROC.NATL.ACAD.SCI.USA V. 104 473 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3BK9 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2NW9 - FT6 C11 H11 F N2 O2 c1cc2c(cc1....
3 3E08 - 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 2 families.
1 3BK9 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2NW9 - FT6 C11 H11 F N2 O2 c1cc2c(cc1....
3 3E08 - 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 2 families.
1 3BK9 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2NW9 - FT6 C11 H11 F N2 O2 c1cc2c(cc1....
3 3E08 - TRP C11 H12 N2 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FT6; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 FT6 1 1
2 DTR 0.561404 0.888889
3 TRP 0.561404 0.888889
4 LTN 0.409836 0.7
5 DTE 0.402985 0.945946
6 CTE 0.402985 0.945946
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NW9; Ligand: FT6; Similar sites found with APoc: 59
This union binding pocket(no: 1) in the query (biounit: 2nw9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4JBI NDP 1.96078
2 4HA9 NDP 2.00803
3 1ZDT PEF 2.07469
4 1M7G ADX 2.36967
5 1M7G ADP 2.36967
6 2YY8 SAM 2.48756
7 5DX0 SFG 2.61438
8 1G2N EPH 2.65152
9 2OFW ADX 2.88462
10 5M67 ADE 2.92276
11 5M67 NAD 2.92276
12 2C91 NAP 2.94118
13 2X68 CTE 2.94118
14 3KFC 61X 3.16206
15 4E2J MOF 3.2
16 1ADO 13P 3.26797
17 5WKC AUJ 3.26797
18 5MYD DUP 3.38164
19 2R40 EPH 3.38346
20 4J7U YTZ 3.47222
21 4J7U NAP 3.47222
22 5UL5 8D7 3.59477
23 5UL5 PLM 3.59477
24 4I6G FAD 3.59477
25 5EK3 5PK 3.92157
26 1W5F G2P 3.92157
27 4ASJ N6A 4.09556
28 5HZ9 5M8 4.44444
29 2R42 FPS 4.57516
30 2F99 AKV 4.57516
31 6FCX SAH 5.22876
32 5G5W R8C 5.35714
33 2OQ2 A3P 5.36398
34 1R4A GNP 5.45455
35 5CB8 ADX 5.58376
36 1YMT DR9 5.69106
37 1Z08 GNP 5.88235
38 4DM8 REA 5.99251
39 3KMZ EQO 6.01504
40 1H5R G1P 6.14334
41 3UIE ADX 6.5
42 3ET1 ET1 6.52921
43 3ET3 ET1 7.19178
44 6AD9 KK4 7.31707
45 2ZJ1 NAD 7.51634
46 2ZJ1 ARJ 7.51634
47 5TWO 7MV 7.72059
48 5HZ5 65X 9.70149
49 3O0Q ADN 9.80392
50 3O0Q GDP 9.80392
51 1YUC EPH 9.80392
52 2C9O ADP 9.80392
53 1ZDU P3A 10.2041
54 1SR7 MOF 10.8108
55 3IPQ 965 12.7208
56 2BCG GDP 12.7451
57 5DM1 SAH 14.6067
58 5DM1 5D7 14.6067
59 6ALW BNV 17.3611
Pocket No.: 2; Query (leader) PDB : 2NW9; Ligand: FT6; 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: 2nw9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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