Receptor
PDB id Resolution Class Description Source Keywords
3T3Q 2.1 Å EC: 1.14.14.1 HUMAN CYTOCHROME P450 2A6 I208S/I300F/G301A/S369G IN COMPLEX PILOCARPINE HOMO SAPIENS CYP2A6 CYTOCHROME P450 2A6 HEME PROTEIN MONOOXYGENASE DRMETABOLISM XENOBIOTIC METABOLISM ENDOPLASMIC RETICULUM MOXIDOREDUCTASE
Ref.: STRUCTURAL COMPARISON OF CYTOCHROMES P450 2A6, 2A13 WITH PILOCARPINE. FEBS J. V. 279 1621 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9PL A:501;
B:501;
C:501;
D:501;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 49 uM
208.257 C11 H16 N2 O2 CC[C@...
HEM A:500;
B:500;
C:500;
D:500;
 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...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FDW 2.05 Å EC: 1.14.14.1 CRYSTAL STRUCTURE OF HUMAN MICROSOMAL P450 2A6 WITH THE INHIBITOR (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE BOUND HOMO SAPIENS CYP2A6 P450 2A6 P450 MONOOXYGENASE DRUG METABOLIZING ENZYME COUMARIN 7-HYDROXYLASE NICOTINE OXIDASE OXIDOREDUCTASE
Ref.: SYNTHETIC INHIBITORS OF CYTOCHROME P-450 2A6: INHIBITORY ACTIVITY, DIFFERENCE SPECTRA, MECHANISM OF INHIBITION, AND PROTEIN COCRYSTALLIZATION. J.MED.CHEM. V. 49 6987 2006
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3T3R Ki = 101 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
2 2FDY - D4G C10 H8 N2 S2 c1cnccc1SS....
3 2FDV Ki = 800 nM D2G C11 H12 N2 O CNCc1ccc(o....
4 4EJH Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
5 3EBS Kd = 21 uM N4E C10 H13 N O2 CCOc1ccc(c....
6 1Z10 Kd = 0.27 uM COU C9 H6 O2 c1ccc2c(c1....
7 4EJI Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
8 2FDU Ki = 14200 nM D1G C12 H14 N2 O CN(C)Cc1cc....
9 2FDW Ki = 130 nM D3G C10 H10 N2 O c1cc(cnc1)....
10 2P85 - IND C8 H7 N c1ccc2c(c1....
11 1Z11 Kd = 1.9 uM 8MO C12 H8 O4 COc1c2c(cc....
12 4EJJ Kd = 470 uM NCT C10 H14 N2 C[N@@]1CCC....
13 4EJG - NCT C10 H14 N2 C[N@@]1CCC....
14 3T3Q Ki = 49 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
70% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3T3R Ki = 101 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
2 2FDY - D4G C10 H8 N2 S2 c1cnccc1SS....
3 2FDV Ki = 800 nM D2G C11 H12 N2 O CNCc1ccc(o....
4 4EJH Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
5 3EBS Kd = 21 uM N4E C10 H13 N O2 CCOc1ccc(c....
6 1Z10 Kd = 0.27 uM COU C9 H6 O2 c1ccc2c(c1....
7 4EJI Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
8 2FDU Ki = 14200 nM D1G C12 H14 N2 O CN(C)Cc1cc....
9 2FDW Ki = 130 nM D3G C10 H10 N2 O c1cc(cnc1)....
10 2P85 - IND C8 H7 N c1ccc2c(c1....
11 1Z11 Kd = 1.9 uM 8MO C12 H8 O4 COc1c2c(cc....
12 4EJJ Kd = 470 uM NCT C10 H14 N2 C[N@@]1CCC....
13 4EJG - NCT C10 H14 N2 C[N@@]1CCC....
14 3T3Q Ki = 49 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
15 5E58 Kd = 2.3 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
16 1NR6 Kd ~ 50 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
17 1N6B Kd = 20 uM DMZ C17 H17 N3 O2 S Cc1ccc(cc1....
18 4RRT Kd = 1.82 uM 3V4 C10 H16 CC1=CC[C@H....
19 4ZV8 - TMH C10 H16 CC1=CC[C@@....
20 5UEC - 85D C10 H15 Br CC1([C@@H]....
21 3IBD - CPZ C9 H7 Cl N2 c1cc(ccc1c....
22 5UAP - 82S C10 H17 Br C[C@@]12CC....
23 4RQL Kd = 0.08 uM SNE C10 H16 CC(C)[C@@]....
24 4I91 Kd = 0.22 uM TMH C10 H16 CC1=CC[C@@....
25 5UFG - 85D C10 H15 Br CC1([C@@H]....
26 3QOA Kd = 0.21 uM 3QO C12 H11 N c1ccc(cc1)....
27 5UDA - CAE C10 H18 CC1(C2CCC1....
28 2NNJ Ki = 90 nM 225 C18 H19 Cl2 N O4 CCOC(=O)C1....
29 3G5N ic50 = 0.035 uM PB2 C16 H14 N2 c1ccc(cc1)....
30 3TMZ ic50 = 2 uM 06X C20 H25 Cl N2 O5 CCOC(=O)C1....
31 2BDM ic50 = 0.9 uM TMI C22 H18 N2 c1ccc(cc1)....
32 4JLT Kd = 0.7 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
33 4MGJ - CPZ C9 H7 Cl N2 c1cc(ccc1c....
34 1SUO ic50 = 0.04 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
35 5W0C - 9W6 C15 H12 N4 O4 S2 CCOC(=O)NC....
36 4NZ2 Kd = 2 uM 2QJ C16 H12 Br Cl F3 N O4 S C[C@@](C(=....
37 5X24 - LSN C22 H23 Cl N6 O CCCCc1nc(c....
38 5X23 - LSN C22 H23 Cl N6 O CCCCc1nc(c....
39 1R9O - FLP C15 H13 F O2 C[C@@H](c1....
40 5XXI - LSN C22 H23 Cl N6 O CCCCc1nc(c....
41 5K7K ic50 = 36 nM 6RJ C19 H12 Cl N5 O3 S2 c1cc(c(cc1....
42 3T3Z Ki = 765 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3T3R Ki = 101 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
2 2FDY - D4G C10 H8 N2 S2 c1cnccc1SS....
3 2FDV Ki = 800 nM D2G C11 H12 N2 O CNCc1ccc(o....
4 4EJH Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
5 3EBS Kd = 21 uM N4E C10 H13 N O2 CCOc1ccc(c....
6 1Z10 Kd = 0.27 uM COU C9 H6 O2 c1ccc2c(c1....
7 4EJI Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
8 2FDU Ki = 14200 nM D1G C12 H14 N2 O CN(C)Cc1cc....
9 2FDW Ki = 130 nM D3G C10 H10 N2 O c1cc(cnc1)....
10 2P85 - IND C8 H7 N c1ccc2c(c1....
11 1Z11 Kd = 1.9 uM 8MO C12 H8 O4 COc1c2c(cc....
12 4EJJ Kd = 470 uM NCT C10 H14 N2 C[N@@]1CCC....
13 4EJG - NCT C10 H14 N2 C[N@@]1CCC....
14 3T3Q Ki = 49 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
15 5E58 Kd = 2.3 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
16 1NR6 Kd ~ 50 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
17 1N6B Kd = 20 uM DMZ C17 H17 N3 O2 S Cc1ccc(cc1....
18 4RRT Kd = 1.82 uM 3V4 C10 H16 CC1=CC[C@H....
19 4ZV8 - TMH C10 H16 CC1=CC[C@@....
20 5UEC - 85D C10 H15 Br CC1([C@@H]....
21 3IBD - CPZ C9 H7 Cl N2 c1cc(ccc1c....
22 5UAP - 82S C10 H17 Br C[C@@]12CC....
23 4RQL Kd = 0.08 uM SNE C10 H16 CC(C)[C@@]....
24 4I91 Kd = 0.22 uM TMH C10 H16 CC1=CC[C@@....
25 5UFG - 85D C10 H15 Br CC1([C@@H]....
26 3QOA Kd = 0.21 uM 3QO C12 H11 N c1ccc(cc1)....
27 5UDA - CAE C10 H18 CC1(C2CCC1....
28 2NNJ Ki = 90 nM 225 C18 H19 Cl2 N O4 CCOC(=O)C1....
29 4XRZ ic50 = 0.37 uM SI6 C16 H16 F2 N4 O S c1cc(c(cc1....
30 4WNU - QDN C20 H24 N2 O2 COc1ccc2c(....
31 4WNV - QI9 C20 H24 N2 O2 COc1ccc2c(....
32 4XRY ic50 = 13.9 uM SI5 C17 H18 F2 N4 O S Cn1cc(cn1)....
33 3G5N ic50 = 0.035 uM PB2 C16 H14 N2 c1ccc(cc1)....
34 3TMZ ic50 = 2 uM 06X C20 H25 Cl N2 O5 CCOC(=O)C1....
35 2BDM ic50 = 0.9 uM TMI C22 H18 N2 c1ccc(cc1)....
36 4JLT Kd = 0.7 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
37 4MGJ - CPZ C9 H7 Cl N2 c1cc(ccc1c....
38 1SUO ic50 = 0.04 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
39 5W0C - 9W6 C15 H12 N4 O4 S2 CCOC(=O)NC....
40 4NZ2 Kd = 2 uM 2QJ C16 H12 Br Cl F3 N O4 S C[C@@](C(=....
41 5X24 - LSN C22 H23 Cl N6 O CCCCc1nc(c....
42 5X23 - LSN C22 H23 Cl N6 O CCCCc1nc(c....
43 1R9O - FLP C15 H13 F O2 C[C@@H](c1....
44 5XXI - LSN C22 H23 Cl N6 O CCCCc1nc(c....
45 5K7K ic50 = 36 nM 6RJ C19 H12 Cl N5 O3 S2 c1cc(c(cc1....
46 3T3Z Ki = 765 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9PL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9PL 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 9PL; Similar ligands found: 291
No: Ligand Similarity coefficient
1 SLY 0.9279
2 MMS 0.9220
3 TCC 0.9185
4 MJ5 0.9181
5 FPL 0.9177
6 GNW 0.9157
7 9W5 0.9157
8 CH8 0.9138
9 DAH 0.9133
10 C0H 0.9121
11 FWD 0.9110
12 XDK 0.9103
13 BPY 0.9098
14 N2Y 0.9096
15 X48 0.9077
16 AOY 0.9076
17 TH4 0.9071
18 1BN 0.9071
19 R20 0.9066
20 7UZ 0.9047
21 HNK 0.9041
22 SOJ 0.9041
23 ACE PHE 0.9038
24 ING 0.9035
25 MXD 0.9024
26 AMQ 0.9018
27 C82 0.9017
28 C53 0.9015
29 X6P 0.9008
30 TRP 0.9008
31 2J5 0.9007
32 PPY 0.9001
33 TCL 0.8992
34 ENO 0.8990
35 3Y7 0.8983
36 R2P 0.8982
37 NFA 0.8981
38 PHE 0.8979
39 BRH 0.8978
40 CMU 0.8975
41 BZE 0.8972
42 3QO 0.8968
43 L5V 0.8968
44 FB4 0.8941
45 LL1 0.8940
46 XRS 0.8938
47 S7V 0.8937
48 YIE 0.8933
49 4GU 0.8932
50 8OB 0.8930
51 8OE 0.8925
52 B4O 0.8923
53 6J5 0.8923
54 7VY 0.8922
55 2UB 0.8914
56 HQJ 0.8908
57 J47 0.8907
58 TYR 0.8904
59 HFA 0.8892
60 R9V 0.8890
61 DNB 0.8889
62 YOF 0.8888
63 9UL 0.8886
64 BTM 0.8880
65 MPV 0.8880
66 SHI 0.8880
67 EN1 0.8870
68 DUR 0.8869
69 KYN 0.8866
70 CLU 0.8866
71 C6Z 0.8865
72 DCN 0.8863
73 AVI 0.8862
74 BP3 0.8861
75 HX8 0.8855
76 3CR 0.8853
77 69K 0.8851
78 3VW 0.8851
79 7ZL 0.8849
80 HJH 0.8847
81 THU 0.8847
82 1YO 0.8847
83 DPN 0.8845
84 363 0.8845
85 977 0.8844
86 ID8 0.8842
87 3D8 0.8842
88 A6H 0.8838
89 SV4 0.8838
90 6TZ 0.8836
91 JA3 0.8836
92 848 0.8834
93 6J9 0.8832
94 LL2 0.8832
95 TOH 0.8832
96 4LV 0.8830
97 2TU 0.8830
98 FF2 0.8828
99 CFA 0.8823
100 2PK 0.8821
101 GLR 0.8820
102 KWB 0.8819
103 6J3 0.8816
104 GXD 0.8816
105 2PV 0.8815
106 DTR 0.8814
107 EQW 0.8812
108 TZM 0.8811
109 3IP 0.8810
110 JRB 0.8809
111 NCT 0.8808
112 MJW 0.8806
113 CUT 0.8806
114 CTN 0.8806
115 11X 0.8805
116 7R4 0.8803
117 IYR 0.8803
118 4Z1 0.8801
119 TLF 0.8801
120 W29 0.8797
121 HIS 0.8796
122 2LT 0.8794
123 3B4 0.8794
124 K80 0.8794
125 AVA 0.8791
126 PIR 0.8791
127 CK2 0.8790
128 DCZ 0.8790
129 22L 0.8789
130 DTY 0.8789
131 M6H 0.8783
132 5AD 0.8783
133 QLI 0.8782
134 HXY 0.8781
135 0A9 0.8779
136 A7Q 0.8777
137 JGB 0.8776
138 795 0.8775
139 2NP 0.8771
140 0QW 0.8770
141 1Z6 0.8770
142 PUR 0.8769
143 54F 0.8768
144 CH9 0.8767
145 GZ2 0.8767
146 56D 0.8767
147 S2P 0.8763
148 X11 0.8762
149 BZQ 0.8761
150 TYU 0.8757
151 M3E 0.8757
152 1VK 0.8755
153 S0F 0.8753
154 AVJ 0.8753
155 FHC 0.8751
156 LDC 0.8750
157 HNL 0.8748
158 4FF 0.8746
159 4FP 0.8746
160 DHZ 0.8745
161 QUS 0.8744
162 WS7 0.8742
163 6MW 0.8742
164 TI7 0.8741
165 AUV 0.8741
166 ERZ 0.8741
167 0OL 0.8740
168 3TC 0.8740
169 7Q1 0.8737
170 RP5 0.8737
171 6HO 0.8735
172 URI 0.8733
173 BBY 0.8733
174 2B4 0.8733
175 5E4 0.8728
176 ABF 0.8728
177 FCD 0.8721
178 PFF 0.8720
179 ISC 0.8719
180 DXK 0.8719
181 FT2 0.8718
182 1A7 0.8716
183 M02 0.8716
184 AKD 0.8716
185 IOP 0.8715
186 HSX 0.8715
187 RKV 0.8712
188 D3G 0.8711
189 LJ4 0.8710
190 HO6 0.8707
191 SB7 0.8706
192 Z70 0.8706
193 FK8 0.8706
194 HIC 0.8705
195 EXG 0.8705
196 GVG 0.8703
197 AOT 0.8701
198 9VQ 0.8700
199 XIF XYP 0.8699
200 2DL 0.8697
201 M5H 0.8696
202 WVV 0.8694
203 1A5 0.8694
204 OJD 0.8693
205 M1Z 0.8689
206 4BF 0.8688
207 THM 0.8686
208 F63 0.8682
209 DDU 0.8682
210 MPK 0.8682
211 TIH 0.8682
212 7QS 0.8681
213 D8Y 0.8680
214 1ZC 0.8676
215 A4V 0.8674
216 4LW 0.8673
217 4Z9 0.8672
218 HHI 0.8671
219 TT4 0.8669
220 TYC 0.8661
221 BSA 0.8661
222 TR7 0.8659
223 KTJ 0.8657
224 HWD 0.8657
225 TB8 0.8655
226 YIP 0.8654
227 2GD 0.8650
228 LHY 0.8647
229 WCU 0.8645
230 Q06 0.8643
231 N8Z 0.8643
232 M5E 0.8642
233 LTT 0.8638
234 JR2 0.8638
235 CTE 0.8638
236 DHI 0.8635
237 YTX 0.8635
238 BP6 0.8634
239 HHH 0.8632
240 EXD 0.8632
241 HNH 0.8631
242 NIY 0.8630
243 CC5 0.8629
244 A1Y 0.8628
245 ISA 0.8627
246 BRD 0.8627
247 2GA 0.8624
248 531 0.8621
249 ITW 0.8621
250 GTC 0.8620
251 V2Z 0.8618
252 S3C 0.8611
253 N9J 0.8610
254 MUK 0.8606
255 CK1 0.8606
256 3C4 0.8603
257 T2D 0.8603
258 EXR 0.8600
259 JZA 0.8600
260 FMB 0.8598
261 RLG 0.8597
262 4WF 0.8595
263 DBQ 0.8594
264 5UD 0.8594
265 AOJ 0.8592
266 22F 0.8591
267 A29 0.8589
268 LLT 0.8584
269 AR3 0.8583
270 9X3 0.8581
271 4TP 0.8576
272 RIS 0.8567
273 CHQ 0.8567
274 DE3 0.8566
275 6HX 0.8565
276 MCY 0.8565
277 NIG 0.8562
278 DJN 0.8558
279 JMS 0.8558
280 3YP 0.8555
281 L21 0.8550
282 L13 0.8542
283 ZEB 0.8541
284 XRX 0.8534
285 TR4 0.8529
286 5VL 0.8526
287 2L2 0.8520
288 AVX 0.8519
289 HL4 0.8519
290 2M8 0.8516
291 8VR 0.8502
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FDW; Ligand: D3G; 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: 2fdw.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2FDW; Ligand: D3G; 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: 2fdw.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2FDW; Ligand: D3G; 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: 2fdw.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2FDW; Ligand: D3G; 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: 2fdw.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback