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Receptor
PDB id Resolution Class Description Source Keywords
2TOH 2.3 Å EC: 1.14.16.2 TYROSINE HYDROXYLASE CATALYTIC AND TETRAMERIZATION DOMAINS F RATTUS NORVEGICUS HYDROXYLASE NEUROTRANSMITTER BIOSYNTHESIS NON-HEME IRON PSUBSTRATE CATECHOLAMINE BIOSYNTHESIS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF TYROSINE HYDROXYLASE WITH BOUN COFACTOR ANALOGUE AND IRON AT 2.3 A RESOLUTION: SELF-HYDROXYLATION OF PHE300 AND THE PTERIN-BINDING BIOCHEMISTRY V. 37 13437 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:510;
Invalid;
none;
submit data
35.453 Cl [Cl-]
FE A:501;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
HBI A:500;
Valid;
none;
Ki = 70 uM
239.231 C9 H13 N5 O3 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2TOH 2.3 Å EC: 1.14.16.2 TYROSINE HYDROXYLASE CATALYTIC AND TETRAMERIZATION DOMAINS F RATTUS NORVEGICUS HYDROXYLASE NEUROTRANSMITTER BIOSYNTHESIS NON-HEME IRON PSUBSTRATE CATECHOLAMINE BIOSYNTHESIS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF TYROSINE HYDROXYLASE WITH BOUN COFACTOR ANALOGUE AND IRON AT 2.3 A RESOLUTION: SELF-HYDROXYLATION OF PHE300 AND THE PTERIN-BINDING BIOCHEMISTRY V. 37 13437 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2TOH Ki = 70 uM 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: HBI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 HBI 1 1
2 44W 0.519231 0.816667
3 PH2 0.464286 0.852459
4 ZSP 0.45 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2TOH; Ligand: HBI; Similar sites found with APoc: 138
This union binding pocket(no: 1) in the query (biounit: 2toh.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1DL5 SAH 1.26183
2 4FN4 NAD 1.5748
3 4WNK 453 1.74927
4 4BQH 9VU 1.74927
5 1XKQ NDP 1.78571
6 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 1.79372
7 3AQV TAK 1.81159
8 2YY7 NAD 1.92308
9 4NBU NAI 2
10 1SQA UI1 2.04082
11 3TWO NDP 2.04082
12 4YZC STU 2.04082
13 2Q4W FAD 2.04082
14 4NBT NAD 2.08333
15 2II3 CAO 2.29008
16 5EPO NAP 2.29008
17 6CI9 NAP 2.3166
18 1W78 PD8 2.33236
19 2J62 GSZ 2.33236
20 2CFC NAD 2.4
21 2Q1W NAD 2.4024
22 2JAP NDP 2.42915
23 3NUG NAD 2.42915
24 1IY8 NAD 2.62172
25 4OHY ANP 2.62391
26 1R27 MGD 2.62391
27 2C6Q NDP 2.62391
28 2C6Q IMP 2.62391
29 4GLL NAD 2.67062
30 6BWL NAD 2.7439
31 3LL5 ADP 2.81124
32 3LL5 ATP 2.81124
33 2C3Q GTX 2.83401
34 4O1M NAD 2.85714
35 5YBN AKG 2.86624
36 1PR9 NAP 2.86885
37 4ZRN UPG 2.88462
38 4ZRN NAD 2.88462
39 4O97 NTX 2.90456
40 5BJX NAD 2.91545
41 6DNT NAD 2.91545
42 3F7Z 34O 2.91545
43 1DFO FFO 2.91545
44 6F9Q NAD 2.94118
45 1WNG SAH 3.01887
46 4YZN 4K5 3.13589
47 4FG8 ATP 3.1746
48 1EQ2 NAP 3.22581
49 5L4L 7OX 3.28947
50 4G31 0WH 3.34448
51 1P0H COA 3.45912
52 1P0H ACO 3.45912
53 1GY8 NAD 3.49854
54 1RKX NAD 3.49854
55 1XG5 NAP 3.49854
56 6MJ7 ARG 3.63636
57 1XSE NDP 3.72881
58 4CNK FAD 3.79009
59 1KJ8 ATP 3.79009
60 2IO8 ADP 3.79009
61 2VZ6 FEF 3.83387
62 2AE2 NAP 3.84615
63 2AE2 PTO 3.84615
64 3KO8 NAD 3.84615
65 3KCC CMP 3.84615
66 1GEG NAD 3.90625
67 5GWT SIN 3.95683
68 5GWT NAD 3.95683
69 2VN9 GVD 3.98671
70 4D8N 0HM 4.03587
71 1KEW NAD 4.08163
72 1KEW TYD 4.08163
73 6A1G 9OL 4.08163
74 5IVE 6E8 4.24242
75 3TAY MN0 4.29448
76 4TQG NDP 4.33437
77 5FA8 SAM 4.34783
78 1IHU ADP 4.37318
79 1IHU AF3 4.37318
80 4C8E C5P 4.3956
81 2JAH NDP 4.45344
82 3REF GDP 4.63918
83 4G5H UD7 4.66472
84 4N9I PCG 4.7619
85 3QXV MTX 4.7619
86 1PQ7 ARG 4.91071
87 3L5R 47X 4.91803
88 4BTK DTQ 5.04451
89 1ZC3 GNP 5.14286
90 2PZI AXX 5.24781
91 1OFD AKG 5.24781
92 3EWR APR 5.35714
93 4ZDM GLY 5.36398
94 4NFN 2KC 5.50162
95 1JG3 ADN 5.53191
96 1W73 NAP 5.62914
97 1W8D NAP 5.62914
98 1W6U NAP 5.62914
99 3ZV6 NAD 5.69395
100 3ZV6 4HB 5.69395
101 1BDB NAD 5.77617
102 2YAJ 4HP 5.81395
103 5DRB 5FJ 5.84192
104 5EJ2 NAD 5.84416
105 3H4V NAP 5.90278
106 1BXK NAD 6.12245
107 3A28 NAD 6.20155
108 5FFF 5XC 6.22568
109 4I54 1C1 6.41399
110 2WEL K88 6.66667
111 3LKF PC 6.68896
112 3A4V NAD 6.94006
113 3A4V PYR 6.94006
114 4KBY C2E 7.24638
115 4M5P FMN 7.28863
116 4BCN T9N 7.33333
117 3O7B SAH 7.78689
118 1GEE NAD 8.04598
119 3HRD FAD 8.125
120 2YJ0 COA 8.69565
121 4I53 1C1 9.0379
122 5ICE 2H4 9.09091
123 2B7D C1B 9.63303
124 4CNE SAH 10.1124
125 6B2M COA 10.1399
126 4Y8D 49J 10.7143
127 4KBA 1QM 11.1782
128 5ETR 5RW 11.1801
129 5ETR APC 11.1801
130 5K4W NAI 11.838
131 4JWF SAH 13.3641
132 6FX2 FUC C4W NAG BMA MAN NAG GAL 13.9535
133 6GU6 1QK 14.2857
134 3SBD GNP 16.0428
135 1MH1 GNP 16.129
136 3VXE DPN PRO ARG 25
137 1TMT DPN PRO ARG 25
138 1LTZ HBI 36.3636
Pocket No.: 2; Query (leader) PDB : 2TOH; Ligand: HBI; 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: 2toh.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2TOH; Ligand: HBI; 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: 2toh.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2TOH; Ligand: HBI; 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: 2toh.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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