Receptor
PDB id Resolution Class Description Source Keywords
5TI9 2.5 Å EC: 1.13.11.11 CRYSTAL STRUCTURE OF HUMAN TDO IN COMPLEX WITH TRP AND DIOXY NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET HR6161 HOMO SAPIENS HUMAN TRYPTOPHAN 2 3-DIOXYGENASE IN COMPLEX WITH TRP AND O2OXIDOREDUCTASE
Ref.: MOLECULAR BASIS FOR CATALYSIS AND SUBSTRATE-MEDIATE CELLULAR STABILIZATION OF HUMAN TRYPTOPHAN 2,3-DIOX SCI REP V. 6 35169 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM C:401;
A:402;
B:402;
D:401;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
OXY A:401;
B:401;
Invalid;
Invalid;
none;
none;
submit data
31.999 O2 O=O
PO4 A:405;
B:405;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
NFK C:402;
D:402;
Valid;
Valid;
none;
none;
submit data
236.224 C11 H12 N2 O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PYZ 2.02 Å EC: 1.13.11.11 CRYSTAL STRUCTURE OF HUMAN TRYPTOPHAN 2,3-DIOXYGENASE IN COM PF-06840003 IN ACTIVE SITE HOMO SAPIENS TRYPTOPHAN DIOXYGENASE PF-06840003 OXIDOREDUCTASE OXIDOREOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF INHIBITOR SELECTIVITY IN HUMAN INDOLEAMINE 2,3-DIOXYGENASE 1 AND TRYPTOPHAN DIOXYG J.AM.CHEM.SOC. V. 141 18771 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6PYZ ic50 = 424 uM H7S C12 H9 F N2 O2 c1cc2c(cc1....
2 5TI9 - NFK C11 H12 N2 O4 c1ccc(c(c1....
3 6PYY ic50 = 424 uM H7S C12 H9 F N2 O2 c1cc2c(cc1....
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 6PYZ ic50 = 424 uM H7S C12 H9 F N2 O2 c1cc2c(cc1....
2 5TI9 - NFK C11 H12 N2 O4 c1ccc(c(c1....
3 6PYY ic50 = 424 uM H7S C12 H9 F N2 O2 c1cc2c(cc1....
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 6PYZ ic50 = 424 uM H7S C12 H9 F N2 O2 c1cc2c(cc1....
2 5TI9 - NFK C11 H12 N2 O4 c1ccc(c(c1....
3 6PYY ic50 = 424 uM H7S C12 H9 F N2 O2 c1cc2c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NFK; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NFK 1 1
2 KYN 0.509434 0.918919
Similar Ligands (3D)
Ligand no: 1; Ligand: NFK; Similar ligands found: 106
No: Ligand Similarity coefficient
1 OSB 0.9262
2 FUZ 0.9232
3 TOM 0.9178
4 Q5M 0.9164
5 WL3 0.9096
6 A7K 0.9074
7 AYS 0.9071
8 AJD 0.9062
9 Q2R 0.9060
10 2LX 0.9050
11 TRF 0.9046
12 EXL 0.9039
13 GT1 0.9011
14 5E4 0.9009
15 B4O 0.8960
16 PLP 0.8957
17 AZY 0.8948
18 FNA 0.8943
19 6NZ 0.8943
20 3B4 0.8940
21 2LT 0.8939
22 PMP 0.8933
23 AKD 0.8927
24 4OG 0.8924
25 PXP 0.8923
26 E9S 0.8923
27 ITW 0.8908
28 TRP 0.8907
29 EQA 0.8899
30 ALN 0.8892
31 W29 0.8886
32 4A1 0.8882
33 LTN 0.8872
34 SLY 0.8867
35 ID8 0.8862
36 DXK 0.8861
37 9F8 0.8859
38 O2Y 0.8855
39 C0W 0.8854
40 96Z 0.8837
41 6J3 0.8834
42 56N 0.8829
43 HHV 0.8828
44 4GP 0.8820
45 TLF 0.8816
46 ZIP 0.8808
47 CMU 0.8805
48 DTR 0.8804
49 7L4 0.8800
50 4E5 0.8798
51 MBP 0.8797
52 GXG 0.8795
53 BIE 0.8782
54 RVE 0.8770
55 5WM 0.8770
56 NTF 0.8768
57 3IL 0.8766
58 4Z9 0.8763
59 NPL 0.8751
60 CMG 0.8751
61 F40 0.8751
62 CTE 0.8746
63 TR7 0.8745
64 CP6 0.8743
65 GXD 0.8736
66 3D8 0.8734
67 8HH 0.8724
68 B21 0.8719
69 J47 0.8715
70 2GQ 0.8714
71 UN4 0.8714
72 5I5 0.8709
73 ZIQ 0.8708
74 DIF 0.8708
75 ENG 0.8695
76 BBY 0.8694
77 6J5 0.8681
78 P4L 0.8676
79 4GU 0.8674
80 A04 0.8669
81 1VQ 0.8666
82 4Z1 0.8666
83 GL6 0.8665
84 DFL 0.8653
85 RGG 0.8651
86 MXD 0.8651
87 89J 0.8650
88 7NU 0.8648
89 JMS 0.8643
90 SQP 0.8635
91 NIY 0.8624
92 5WN 0.8619
93 AVX 0.8600
94 TB8 0.8599
95 PAL 0.8589
96 TOH 0.8579
97 TCC 0.8579
98 MPP 0.8578
99 W8G 0.8574
100 KED 0.8570
101 C0H 0.8562
102 IBC 0.8555
103 M01 0.8547
104 1V1 0.8543
105 WCU 0.8523
106 HVE 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PYZ; Ligand: H7S; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6pyz.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6PYZ; Ligand: H7S; 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: 6pyz.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6PYZ; Ligand: ZIQ; 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: 6pyz.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6PYZ; Ligand: ZIQ; 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: 6pyz.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6PYZ; Ligand: ZIQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6pyz.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6PYZ; Ligand: ZIQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6pyz.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 6PYZ; Ligand: H7S; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 6pyz.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 6PYZ; Ligand: H7S; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 6pyz.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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