Receptor
PDB id Resolution Class Description Source Keywords
4ANP 2.11 Å EC: 1.14.16.1 CRYSTAL STRUCTURE OF HUMAN PHENYLALANINE HYDROXYLASE IN COMPLEX WITH A PHARMACOLOGICAL CHAPERONE HOMO SAPIENS OXIDOREDUCTASE PHENYLKETONURIA FOLDING MECHANISM
Ref.: STRUCTURAL AND MECHANISTIC BASIS OF THE INTERACTION A PHARMACOLOGICAL CHAPERONE AND HUMAN PHENYLALANINE HYDROXYLASE. CHEMBIOCHEM V. 13 1266 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3QI A:1427;
 Valid;
 none;
 Ki = 200 uM
303.403 C14 H13 N3 O S2 Cc1cc...
FE A:1426;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+3...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ANP 2.11 Å EC: 1.14.16.1 CRYSTAL STRUCTURE OF HUMAN PHENYLALANINE HYDROXYLASE IN COMPLEX WITH A PHARMACOLOGICAL CHAPERONE HOMO SAPIENS OXIDOREDUCTASE PHENYLKETONURIA FOLDING MECHANISM
Ref.: STRUCTURAL AND MECHANISTIC BASIS OF THE INTERACTION A PHARMACOLOGICAL CHAPERONE AND HUMAN PHENYLALANINE HYDROXYLASE. CHEMBIOCHEM V. 13 1266 2012
Members (12)
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 - XDE C9 H13 N O3 CNC[C@H](c....
12 4PAH - LNR C8 H11 N O3 c1cc(c(cc1....
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 - XDE C9 H13 N O3 CNC[C@H](c....
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 - XDE C9 H13 N O3 CNC[C@H](c....
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 (2D)
Ligand no: 1; Ligand: 3QI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3QI 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3QI; Similar ligands found: 219
No: Ligand Similarity coefficient
1 AUE 0.9410
2 AUG 0.9403
3 0OK 0.9299
4 PZ8 0.9284
5 CU8 0.9249
6 DX2 0.9244
7 NYJ 0.9230
8 6QT 0.9215
9 EV2 0.9183
10 0DF 0.9173
11 OA4 0.9153
12 9KZ 0.9150
13 LP8 0.9149
14 Y70 0.9142
15 6JO 0.9135
16 7EH 0.9131
17 B2X 0.9116
18 JOB 0.9097
19 47X 0.9097
20 FCW 0.9083
21 FL8 0.9079
22 KXN 0.9074
23 KP2 0.9073
24 CC6 0.9047
25 4CN 0.9038
26 B2L 0.9034
27 3RP 0.9033
28 EF2 0.9029
29 GEN 0.9025
30 LZJ 0.9017
31 DQH 0.9013
32 7L4 0.9003
33 789 0.8997
34 QUE 0.8995
35 3WL 0.8987
36 F4U 0.8986
37 DH2 0.8982
38 F40 0.8975
39 Q4G 0.8971
40 E6Q 0.8971
41 22T 0.8965
42 6XC 0.8961
43 7M5 0.8959
44 6DQ 0.8957
45 LWS 0.8956
46 SNB 0.8954
47 2JX 0.8953
48 JOH 0.8952
49 LVY 0.8951
50 4RV 0.8949
51 D64 0.8945
52 4L2 0.8941
53 CUH 0.8939
54 2QU 0.8939
55 TC8 0.8939
56 3DE 0.8930
57 15Q 0.8928
58 KMP 0.8928
59 3JC 0.8928
60 1Q4 0.8923
61 NPS 0.8923
62 KW7 0.8920
63 AP6 0.8919
64 4NR 0.8914
65 YZ9 0.8911
66 Q19 0.8909
67 6EL 0.8908
68 JO5 0.8908
69 Y0V 0.8906
70 3UG 0.8905
71 L3L 0.8904
72 XEV 0.8904
73 57D 0.8898
74 AJ4 0.8895
75 LU2 0.8891
76 RFZ 0.8885
77 Q8D 0.8884
78 IQW 0.8879
79 Q8G 0.8877
80 TGW 0.8874
81 ADL 0.8868
82 S0G 0.8867
83 FX5 0.8866
84 6JM 0.8865
85 KWB 0.8862
86 OUA 0.8854
87 K48 0.8842
88 J84 0.8838
89 AVX 0.8837
90 MYC 0.8836
91 MIL 0.8834
92 40N 0.8832
93 AGI 0.8831
94 AWE 0.8828
95 PNX 0.8821
96 JHY 0.8821
97 LFQ 0.8819
98 RVE 0.8817
99 2P3 0.8816
100 3WJ 0.8812
101 5NN 0.8810
102 ADN 0.8806
103 L1T 0.8804
104 3GX 0.8804
105 2FA 0.8801
106 Q9G 0.8800
107 EXX 0.8799
108 DX7 0.8799
109 CUQ 0.8798
110 4EU 0.8797
111 XG1 0.8796
112 D87 0.8795
113 BXZ 0.8794
114 TI7 0.8787
115 0SX 0.8786
116 BHS 0.8783
117 L6Y 0.8779
118 5AD 0.8779
119 5NB 0.8778
120 4YE 0.8773
121 ARJ 0.8771
122 WCU 0.8771
123 3D1 0.8765
124 OAL 0.8764
125 H7S 0.8764
126 0UL 0.8763
127 AD3 0.8761
128 NWD 0.8759
129 7EL 0.8756
130 7VF 0.8755
131 3RH 0.8755
132 5SB 0.8753
133 H4B 0.8750
134 1CE 0.8748
135 6DE 0.8747
136 NVS 0.8739
137 51Y 0.8738
138 HBI 0.8738
139 Z17 0.8738
140 NPX 0.8737
141 8RK 0.8735
142 22L 0.8731
143 NOC 0.8731
144 1GM 0.8731
145 O9Q 0.8730
146 5V7 0.8730
147 J8G 0.8729
148 C09 0.8726
149 B52 0.8726
150 AUV 0.8726
151 GW3 0.8722
152 XYP XYP 0.8721
153 XIF XYP 0.8720
154 9FH 0.8719
155 5E5 0.8718
156 AU8 0.8717
157 H2B 0.8715
158 Q0K 0.8713
159 92O 0.8712
160 5F1 0.8708
161 108 0.8707
162 4AB 0.8707
163 GMP 0.8688
164 L07 0.8685
165 X0T 0.8684
166 MQU 0.8684
167 DFL 0.8681
168 BIO 0.8679
169 KOM 0.8676
170 0J4 0.8674
171 TCR 0.8671
172 7ZO 0.8670
173 8EQ 0.8670
174 5XK 0.8668
175 0J2 0.8667
176 DBS 0.8666
177 26A 0.8660
178 8HG 0.8656
179 Q12 0.8656
180 4YF 0.8655
181 XYP XIF 0.8652
182 361 0.8651
183 0GA 0.8644
184 FT6 0.8642
185 NOS 0.8640
186 MTP 0.8640
187 7DE 0.8640
188 CHV 0.8639
189 9H2 0.8639
190 5FD 0.8636
191 0LA 0.8633
192 NAL 0.8633
193 CC5 0.8630
194 MG7 0.8630
195 96Z 0.8624
196 2GE 0.8621
197 27M 0.8620
198 AVA 0.8617
199 XYP XDN 0.8614
200 GNV 0.8614
201 CWE 0.8613
202 5CD 0.8611
203 GNY 0.8605
204 1HR 0.8604
205 3AD 0.8603
206 DTQ 0.8598
207 DDC 0.8591
208 DFV 0.8591
209 SER DNF 0.8586
210 89J 0.8583
211 RPP 0.8582
212 TRP 0.8581
213 5N5 0.8579
214 BA5 0.8576
215 XDN XYP 0.8575
216 X29 0.8563
217 PV1 0.8558
218 XDL XYP 0.8556
219 5ID 0.8547
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ANP; Ligand: 3QI; 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: 4anp.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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