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Receptor
PDB id Resolution Class Description Source Keywords
3HFB 1.92 Å EC: 1.14.16.4 CRYSTAL STRUCTURE OF HUMAN TRYOPTOPHAN HYDROXYLASE TYPE 1 WI 534193 HOMO SAPIENS TRYPTOPHAN HYDROXYLASE TYPE 1 IRON METAL-BINDING MONOOXYGOXIDOREDUCTASE PHOSPHOPROTEIN SEROTONIN BIOSYNTHESIS
Ref.: MECHANISM OF INHIBITION OF NOVEL TRYPTOPHAN HYDROXY INHIBITORS REVEALED BY CO-CRYSTAL STRUCTURES AND KI ANALYSIS. CURR CHEM GENOMICS V. 4 19 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:400;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+3...
ML4 A:401;
 Valid;
 none;
 Ki = 0.03 uM
438.521 C27 H26 N4 O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5J6D 1.9 Å EC: 1.14.16.4 DISCOVERY OF ACYL GUANIDINE TRYPTOPHAN HYDROXYLASE-1 INHIBIT HOMO SAPIENS TPH1 IRON ACYL QUANIDINE OXIDOREDUCTASE-INHIBITOR COMPLE
Ref.: DISCOVERY OF ACYL GUANIDINE TRYPTOPHAN HYDROXYLASE-INHIBITORS. BIOORG.MED.CHEM.LETT. V. 26 2855 2016
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3HF6 ic50 = 0.026 uM LX0 C24 H24 N6 O2 C[C@H](c1c....
2 5TPG ic50 = 14 nM 7H5 C28 H29 Cl F3 N5 O5 S CS(=O)(=O)....
3 3HF8 Ki = 0.31 uM ML0 C27 H22 F4 N4 O3 c1cc(cc(c1....
4 3HFB Ki = 0.03 uM ML4 C27 H26 N4 O2 Cc1ccccc1c....
5 5J6D ic50 = 6 nM 6H5 C30 H35 N5 O5 [H]/N=C(/N....
6 1MLW - HBI C9 H13 N5 O3 C[C@@H]([C....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1TG2 - H2B C9 H13 N5 O3 C[C@@H]([C....
2 1J8U - H4B C9 H15 N5 O3 C[C@@H]([C....
3 1MMT - H4B C9 H15 N5 O3 C[C@@H]([C....
4 1LRM - HBI C9 H13 N5 O3 C[C@@H]([C....
5 1DMW - HBI C9 H13 N5 O3 C[C@@H]([C....
6 1KW0 - H4B C9 H15 N5 O3 C[C@@H]([C....
7 6PAH - DAH C9 H11 N O4 c1cc(c(cc1....
8 1MMK - H4B C9 H15 N5 O3 C[C@@H]([C....
9 5PAH - LDP C8 H11 N O2 c1cc(c(cc1....
10 4ANP Ki = 200 uM 3QI C14 H13 N3 O S2 Cc1ccnc(c1....
11 3PAH - ALE C9 H13 N O3 CNC[C@@H](....
12 4PAH - LNR C8 H11 N O3 c1cc(c(cc1....
13 3HF6 ic50 = 0.026 uM LX0 C24 H24 N6 O2 C[C@H](c1c....
14 5TPG ic50 = 14 nM 7H5 C28 H29 Cl F3 N5 O5 S CS(=O)(=O)....
15 3HF8 Ki = 0.31 uM ML0 C27 H22 F4 N4 O3 c1cc(cc(c1....
16 3HFB Ki = 0.03 uM ML4 C27 H26 N4 O2 Cc1ccccc1c....
17 5J6D ic50 = 6 nM 6H5 C30 H35 N5 O5 [H]/N=C(/N....
18 1MLW - HBI C9 H13 N5 O3 C[C@@H]([C....
19 2TOH Ki = 70 uM HBI C9 H13 N5 O3 C[C@@H]([C....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1TG2 - H2B C9 H13 N5 O3 C[C@@H]([C....
2 1J8U - H4B C9 H15 N5 O3 C[C@@H]([C....
3 1MMT - H4B C9 H15 N5 O3 C[C@@H]([C....
4 1LRM - HBI C9 H13 N5 O3 C[C@@H]([C....
5 1DMW - HBI C9 H13 N5 O3 C[C@@H]([C....
6 1KW0 - H4B C9 H15 N5 O3 C[C@@H]([C....
7 6PAH - DAH C9 H11 N O4 c1cc(c(cc1....
8 1MMK - H4B C9 H15 N5 O3 C[C@@H]([C....
9 5PAH - LDP C8 H11 N O2 c1cc(c(cc1....
10 4ANP Ki = 200 uM 3QI C14 H13 N3 O S2 Cc1ccnc(c1....
11 3PAH - ALE C9 H13 N O3 CNC[C@@H](....
12 4PAH - LNR C8 H11 N O3 c1cc(c(cc1....
13 3HF6 ic50 = 0.026 uM LX0 C24 H24 N6 O2 C[C@H](c1c....
14 5TPG ic50 = 14 nM 7H5 C28 H29 Cl F3 N5 O5 S CS(=O)(=O)....
15 3HF8 Ki = 0.31 uM ML0 C27 H22 F4 N4 O3 c1cc(cc(c1....
16 3HFB Ki = 0.03 uM ML4 C27 H26 N4 O2 Cc1ccccc1c....
17 5J6D ic50 = 6 nM 6H5 C30 H35 N5 O5 [H]/N=C(/N....
18 1MLW - HBI C9 H13 N5 O3 C[C@@H]([C....
19 5L01 ic50 = 33 nM 6Z4 C27 H27 Cl F3 N5 O3 c1ccc(cc1)....
20 2TOH Ki = 70 uM HBI C9 H13 N5 O3 C[C@@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ML4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ML4 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5J6D; Ligand: 6H5; Similar sites found with APoc: 52
This union binding pocket(no: 1) in the query (biounit: 5j6d.bio3) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4G9N NGA 0.699301
2 3BEO UDP 1.62866
3 2QLU ADE 1.62866
4 4F97 GDP 1.62866
5 2Z48 NGA 1.9544
6 2Z49 AMG 1.9544
7 2ZX2 RAM 2.05128
8 5JBX MLI 2.29885
9 3WW2 SF9 2.34375
10 4GQP B40 2.40964
11 5H4S RAM 2.46479
12 4HNN LYS 2.60586
13 3Q3H UDP 2.60586
14 5ENZ UDP 2.60586
15 1KKR 2AS 2.9316
16 4LI4 AMP 2.94118
17 5U97 PIT 3.04183
18 4NZ6 DLY 3.25733
19 1FUR MLT 3.58306
20 5IFK HPA 3.58306
21 3GDN MXN 3.58306
22 5YLF BGC 3.90879
23 4F4S EFO 3.94737
24 4FMS BDP 4.23453
25 4WK0 ARG GLY ASP 4.23453
26 4YMJ 4EJ 4.27632
27 3AJ6 NGA 4.54545
28 5AO7 NAG 4.56026
29 1XF1 CIT 4.88599
30 2HK9 SKM 5.09091
31 2JC9 ADN 5.21173
32 1QD0 RR6 5.46875
33 4GLW NMN 5.57377
34 5AOG IAC 6.18893
35 3L8H FX1 6.70391
36 1UUY PPI 7.18563
37 5CHR 4NC 7.29927
38 4RZB NFQ 7.49186
39 5CC2 CKA 7.54717
40 4UCI ADN 7.81759
41 1YQC GLV 8.23529
42 4HBM 0Y7 8.33333
43 5NGZ 2BG 8.62944
44 3R4S SIA 9.77199
45 2HZQ STR 10.9195
46 1F6D UDP 11.7021
47 5KK4 44E 16.6667
48 3MYZ TFX 19
49 5Y02 HBX 21.4953
50 3A76 SPD 24.4318
51 1LTZ HBI 36.3636
52 1PTR PRB 38
Pocket No.: 2; Query (leader) PDB : 5J6D; Ligand: 6H5; Similar sites found with APoc: 89
This union binding pocket(no: 2) in the query (biounit: 5j6d.bio3) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 3KPE TM3 None
3 4WG0 CHD None
4 1ZEI CRS None
5 4G86 BNT 1.40845
6 6BR8 6OU 1.5873
7 6BR8 PGV 1.5873
8 6BR9 6OU 1.62866
9 5U5G 7VD 1.69492
10 3HP9 CF1 2.28013
11 1XX4 BAM 2.29885
12 4DE3 DN8 2.6616
13 2BCG GER 2.91262
14 5T96 79J 2.9316
15 1GVE CIT 2.9316
16 4B7H NDP 2.9316
17 1FX8 BOG 3.20285
18 4RYV ZEA 3.22581
19 3W54 RNB 3.25733
20 5Y79 3PG 3.25733
21 1NF8 BOG 3.38164
22 6DIO CIT 3.58306
23 6BMN PAP 3.72881
24 6BMM OLB 3.75427
25 4WH9 3M8 3.82514
26 4ZGM 32M 3.90879
27 5H41 IFM 3.90879
28 5OSW DIU 3.90879
29 4CNE SAH 4.11985
30 4JZB P2H 4.23453
31 5WXK TYD 4.28571
32 4B5W PYR 4.6875
33 4MGD 27N 4.70588
34 4MGA 27L 4.70588
35 4UCC ZKW 4.72103
36 4TV1 36M 4.78088
37 1FIW PBZ 4.82759
38 1DTL BEP 4.96894
39 1TV5 N8E 5.21173
40 1I0B PEL 5.21173
41 4X8D AVI 5.21173
42 1YC4 43P 5.30303
43 6D56 FVM 5.38922
44 6D5E FVG 5.38922
45 6D59 FVJ 5.38922
46 5NNT DPV 5.40541
47 1UPR 4IP 5.69106
48 2OZ5 7XY 5.74324
49 1D4D SIN 5.86319
50 5FPN KYD 6.18893
51 5OCA 9QZ 6.34921
52 2HHP FLC 6.51466
53 5XSS XYP 6.51466
54 5DCH 1YO 6.77083
55 6DAW ARG 6.84039
56 1XVB 3BR 6.84039
57 4V1F BQ1 6.97674
58 3BMO AX4 7.16612
59 3BMQ AX5 7.16612
60 1TUK PGM 7.46269
61 3NK7 SAM 7.49186
62 5LX9 OLB 7.74648
63 2CB8 MYA 8.04598
64 5X3R 7Y3 8.29268
65 6D28 NEC 8.42491
66 1M2Z BOG 8.56031
67 2HZL PYR 8.79479
68 4A34 FUL 8.84354
69 3UNN MET GLU ASP TPO GLN ALA ILE ASP 8.84956
70 1T0S BML 9.12052
71 3TDC 0EU 9.44625
72 4OGN 2U5 9.52381
73 4WGF HX2 9.7561
74 4UHL VFV 9.77199
75 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 10.0418
76 1QXA GLY GLY GLY 10.2128
77 4OAS 2SW 10.4167
78 6CCU PRO HIS ARG VAL 11.2903
79 4UMJ BFQ 11.8243
80 3SQP 3J8 12.3779
81 2ZWS PLM 12.7036
82 4OGQ 7PH 14.7059
83 4OGQ UMQ 14.7059
84 1HBK MYR 15.7303
85 2WOR 2AN 18
86 3OKA GDD 19.0476
87 5OLK DTP 19.544
88 5W97 CHD 21.7391
89 1EX7 5GP 25.2688
Pocket No.: 3; Query (leader) PDB : 5J6D; Ligand: 6H5; Similar sites found with APoc: 7
This union binding pocket(no: 3) in the query (biounit: 5j6d.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5FRE SIA GAL 4.63918
2 3KP6 SAL 5.29801
3 3BP1 GUN 5.51724
4 2XG5 EC5 6.42202
5 2XG5 EC2 6.42202
6 1CEB AMH 7.95455
7 4CVN ADP 11.6788
Pocket No.: 4; Query (leader) PDB : 5J6D; Ligand: 6H5; Similar sites found with APoc: 15
This union binding pocket(no: 4) in the query (biounit: 5j6d.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 5TVI MYR None
2 2J73 GLC GLC GLC GLC None
3 4WX0 HXD 1.52091
4 3X01 AMP 1.9544
5 2HFK E4H 2.28013
6 4CCN OGA 2.28013
7 1Y79 GLY ASP 2.9316
8 1LPD ADE 3.14961
9 1YVZ JPC 3.25733
10 3UG4 AHR 4.23453
11 6D5H FV7 5.38922
12 4V2O CLQ 6.09756
13 3SJK LYS PRO VAL LEU ARG THR ALA 8.94737
14 2VWT PYR 8.98876
15 4OGQ 1O2 14.7059
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