Receptor
PDB id Resolution Class Description Source Keywords
2HI4 1.95 Å EC: 1.14.14.1 CRYSTAL STRUCTURE OF HUMAN MICROSOMAL P450 1A2 IN COMPLEX WI NAPHTHOFLAVONE HOMO SAPIENS CYP1A2 P450 1A2 P450 MONOOXYGENASE DRUG METABOLIZING ENZALPHA-NAPHTHOFLAVONE BENZO(H)FLAVONE 7 8-BENZOFLAVONE OXIDOREDUCTASE HEME
Ref.: ADAPTATIONS FOR THE OXIDATION OF POLYCYCLIC AROMATI HYDROCARBONS EXHIBITED BY THE STRUCTURE OF HUMAN P4 J.BIOL.CHEM. V. 282 14348 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BHF A:800;
 Valid;
 none;
 Ki = 25 nM
272.297 C19 H12 O2 c1ccc...
HEM A:900;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HI4 1.95 Å EC: 1.14.14.1 CRYSTAL STRUCTURE OF HUMAN MICROSOMAL P450 1A2 IN COMPLEX WI NAPHTHOFLAVONE HOMO SAPIENS CYP1A2 P450 1A2 P450 MONOOXYGENASE DRUG METABOLIZING ENZALPHA-NAPHTHOFLAVONE BENZO(H)FLAVONE 7 8-BENZOFLAVONE OXIDOREDUCTASE HEME
Ref.: ADAPTATIONS FOR THE OXIDATION OF POLYCYCLIC AROMATI HYDROCARBONS EXHIBITED BY THE STRUCTURE OF HUMAN P4 J.BIOL.CHEM. V. 282 14348 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2HI4 Ki = 25 nM BHF C19 H12 O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2HI4 Ki = 25 nM BHF C19 H12 O2 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2HI4 Ki = 25 nM BHF C19 H12 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BHF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BHF 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BHF; Similar ligands found: 242
No: Ligand Similarity coefficient
1 QUE 0.9532
2 34L 0.9482
3 KMP 0.9413
4 36I 0.9407
5 4UB 0.9376
6 BJ4 0.9369
7 X8E 0.9356
8 UI2 0.9353
9 XEZ 0.9349
10 SGW 0.9332
11 362 0.9328
12 YEX 0.9310
13 3WL 0.9293
14 BL6 0.9282
15 57D 0.9269
16 DDC 0.9241
17 E3U 0.9240
18 SU9 0.9236
19 BL7 0.9226
20 0H5 0.9208
21 3JC 0.9190
22 5NN 0.9182
23 761 0.9173
24 0SX 0.9173
25 MYC 0.9154
26 LU2 0.9150
27 MYU 0.9147
28 AGI 0.9146
29 6JM 0.9144
30 1AV 0.9128
31 6XC 0.9125
32 6B5 0.9121
33 9KQ 0.9119
34 SAK 0.9117
35 KOM 0.9117
36 FX5 0.9109
37 YK9 0.9109
38 74Z 0.9108
39 MRI 0.9107
40 BL4 0.9105
41 B4L 0.9100
42 HWB 0.9098
43 BIT 0.9097
44 YJX 0.9096
45 BRY 0.9095
46 7M5 0.9090
47 NAR 0.9090
48 IXM 0.9084
49 TQ1 0.9082
50 3GX 0.9076
51 O9Z 0.9069
52 O9Q 0.9068
53 O9T 0.9065
54 M3W 0.9062
55 2T4 0.9062
56 P34 0.9060
57 9XZ 0.9054
58 K8W 0.9053
59 DH2 0.9052
60 CC6 0.9049
61 Q7U 0.9036
62 BUX 0.9031
63 E9L 0.9027
64 FSE 0.9019
65 W8L 0.9015
66 CDJ 0.9015
67 14I 0.9011
68 H2W 0.9005
69 DX7 0.9005
70 69W 0.8978
71 7M2 0.8972
72 CWE 0.8969
73 J8G 0.8968
74 DQH 0.8965
75 64F 0.8962
76 GQE 0.8960
77 4V9 0.8959
78 JTF 0.8957
79 5KN 0.8952
80 OAI 0.8949
81 TCW 0.8946
82 U5P 0.8944
83 40N 0.8943
84 DX2 0.8941
85 PZB 0.8940
86 7LU 0.8940
87 1EL 0.8936
88 4L2 0.8933
89 K6N 0.8926
90 YE7 0.8915
91 3TI 0.8914
92 NYJ 0.8903
93 VT3 0.8901
94 DTQ 0.8884
95 6JO 0.8881
96 4VB 0.8881
97 INR 0.8874
98 5F3 0.8873
99 2AN 0.8872
100 K2C 0.8864
101 HM5 0.8861
102 4E2 0.8860
103 2QU 0.8858
104 NOM 0.8858
105 DXK 0.8857
106 IRH 0.8849
107 KXN 0.8846
108 32V 0.8845
109 6JP 0.8841
110 VAR 0.8839
111 8XT 0.8833
112 ZRM 0.8829
113 DX8 0.8826
114 OTA 0.8822
115 C9Q 0.8817
116 4E3 0.8812
117 338 0.8807
118 C5P 0.8806
119 6QX 0.8799
120 CUE 0.8798
121 UUL 0.8797
122 LIG 0.8795
123 AXX 0.8795
124 36K 0.8791
125 P4L 0.8790
126 DFV 0.8790
127 HUL 0.8785
128 PIQ 0.8784
129 UN9 0.8783
130 5WW 0.8781
131 774 0.8780
132 LI7 0.8780
133 1V3 0.8778
134 ML1 0.8776
135 M9N 0.8773
136 NU3 0.8770
137 O74 0.8769
138 RDL 0.8769
139 AFT 0.8765
140 T61 0.8765
141 19E 0.8763
142 K6B 0.8758
143 IDZ 0.8758
144 3C3 0.8755
145 TDH 0.8750
146 18E 0.8749
147 BGC BGC 0.8746
148 MNX 0.8738
149 20D 0.8737
150 IRG 0.8736
151 61Y 0.8735
152 5P3 0.8732
153 L0F 0.8729
154 JHY 0.8727
155 CK6 0.8722
156 GWD 0.8722
157 1V1 0.8722
158 P9I 0.8720
159 A73 0.8716
160 6BK 0.8714
161 IK1 0.8713
162 DFL 0.8708
163 96U 0.8707
164 39Z 0.8707
165 25F 0.8707
166 UMP 0.8706
167 1CE 0.8706
168 EVO 0.8704
169 1AJ 0.8704
170 8RK 0.8702
171 NIF 0.8701
172 TVC 0.8700
173 272 0.8699
174 F40 0.8698
175 WLH 0.8695
176 1V4 0.8695
177 609 0.8691
178 Q92 0.8687
179 MC 0.8684
180 1Q4 0.8683
181 7A9 0.8680
182 BZC 0.8680
183 27M 0.8679
184 CZ0 0.8679
185 7FC 0.8677
186 BTD 0.8674
187 HKK 0.8674
188 B2E 0.8671
189 8HH 0.8670
190 5DN 0.8664
191 AIQ 0.8664
192 X2L 0.8660
193 2QV 0.8654
194 T5J 0.8653
195 NKI 0.8650
196 76P 0.8648
197 OUA 0.8648
198 GOW 0.8647
199 PVP 0.8635
200 JYM 0.8634
201 SNB 0.8634
202 IQZ 0.8629
203 7G2 0.8628
204 RHN 0.8627
205 3XL 0.8627
206 64E 0.8627
207 REN 0.8626
208 AP6 0.8626
209 9CE 0.8621
210 T28 0.8619
211 FZB 0.8617
212 A28 0.8616
213 6FX 0.8611
214 JO2 0.8610
215 OUG 0.8603
216 IZA 0.8600
217 8SK 0.8595
218 FNT 0.8595
219 2UD 0.8595
220 CLI 0.8591
221 1FL 0.8587
222 7L4 0.8586
223 JWS 0.8584
224 35X 0.8580
225 AMP 0.8579
226 43O 0.8577
227 5E5 0.8576
228 ESM 0.8571
229 5E1 0.8569
230 NRA 0.8565
231 3NG 0.8565
232 QS4 0.8563
233 MT6 0.8556
234 K4T 0.8554
235 QR2 0.8552
236 79X 0.8549
237 MN QAY 0.8547
238 HM4 0.8546
239 5V7 0.8544
240 6DQ 0.8538
241 41L 0.8533
242 L07 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HI4; Ligand: BHF; 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: 2hi4.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback