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Receptor
PDB id Resolution Class Description Source Keywords
2PNC 2.4 Å EC: 1.4.3.6 CRYSTAL STRUCTURE OF BOVINE PLASMA COPPER-CONTAINING AMINE O COMPLEX WITH CLONIDINE BOS TAURUS AMINE OXIDASE OXIDOREDUCTASE QUINOENZYME TPQ CLONIDINE
Ref.: MULTIPLE BINDING SITES FOR SUBSTRATES AND MODULATOR SEMICARBAZIDE-SENSITIVE AMINE OXIDASES: KINETIC CON MOL.PHARMACOL. V. 73 525 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:805;
A:806;
B:805;
B:806;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
CL A:807;
B:807;
B:808;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
35.453 Cl [Cl-]
CLU A:808;
B:809;
 Valid;
Valid;
 none;
none;
 Ki = 466 uM
230.094 C9 H9 Cl2 N3 c1cc(...
CU A:804;
B:804;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
63.546 Cu [Cu+2...
NAG NAG NAG A:801;
B:801;
 Invalid;
Invalid;
 none;
none;
 submit data
611.598 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PNC 2.4 Å EC: 1.4.3.6 CRYSTAL STRUCTURE OF BOVINE PLASMA COPPER-CONTAINING AMINE O COMPLEX WITH CLONIDINE BOS TAURUS AMINE OXIDASE OXIDOREDUCTASE QUINOENZYME TPQ CLONIDINE
Ref.: MULTIPLE BINDING SITES FOR SUBSTRATES AND MODULATOR SEMICARBAZIDE-SENSITIVE AMINE OXIDASES: KINETIC CON MOL.PHARMACOL. V. 73 525 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2PNC Ki = 466 uM CLU C9 H9 Cl2 N3 c1cc(c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2PNC Ki = 466 uM CLU C9 H9 Cl2 N3 c1cc(c(c(c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2PNC Ki = 466 uM CLU C9 H9 Cl2 N3 c1cc(c(c(c....
2 3HIG Ki = 13 nM BRN C14 H15 N7 c1cc(ccc1C....
3 3HII Ki = 290 nM PNT C19 H24 N4 O2 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CLU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CLU 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PNC; Ligand: CLU; Similar sites found with APoc: 61
This union binding pocket(no: 1) in the query (biounit: 2pnc.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3HMO STU 1.46199
2 5GWT SIN 1.79856
3 5GWT NAD 1.79856
4 5LUN ARG 1.98864
5 5LUN OGA 1.98864
6 1DUB CAA 2.29885
7 1G9J BGC SGC BGC SGC BGC SGC BGC SGC 2.38474
8 3T7V SAM 2.57143
9 5EH0 5NW 2.71318
10 6GW1 CHO 2.86624
11 6GW4 CHO 2.9316
12 5O9W AKG 2.99728
13 1YUC EPH 3.13725
14 5TO8 7FM 3.19149
15 2IO8 ADP 3.23102
16 3FEI CTM 3.37079
17 3W68 VIV 3.38346
18 1QFT HSM 3.42857
19 5V13 JH3 3.47222
20 4IZY 1J2 3.52304
21 2BJF DXC 3.64742
22 1GP6 SIN 3.65169
23 1GP6 DH2 3.65169
24 1GP6 QUE 3.65169
25 5Y9D FAD 3.80818
26 4RYV ZEA 3.87097
27 2AG5 NAD 4.06504
28 3PFG TLO 4.18251
29 3PFG SAM 4.18251
30 2IUW AKG 4.20168
31 1J3R 6PG 4.21053
32 1DZK PRZ 4.4586
33 2BPM 529 4.53074
34 4MKF AP5 4.60829
35 4JN6 OXL 4.62428
36 2XMY CDK 4.69799
37 1F5F DHT 4.87805
38 3VKC FPQ 4.8951
39 1XV5 UDP 5.23691
40 3KFF XBT 5.55556
41 3KFF ZBT 5.55556
42 5UFC DR2 5.64516
43 5ZAI COA 5.79151
44 2R5V HHH 5.88235
45 5WA9 9ZD 6.20155
46 5ZTN CUR 6.29371
47 4AUA 4AU 6.51466
48 5RHN 8BR 6.95652
49 5IQT AKG 6.98413
50 6ASZ GLN THR ALA ARG M3L SER 7.24638
51 4K55 H6P 7.25806
52 5KWY C3S 8.27068
53 3N1S 5GP 8.40336
54 2QUN FUD 8.62069
55 5NBW 8SK 8.8785
56 1N5S ADL 8.92857
57 4Q5H ANP 9.21053
58 5XEG AKG 10.8225
59 3R5T VBN 11.8033
60 1TT8 PHB 12.1951
61 4BCS BTN 16.8
Pocket No.: 2; Query (leader) PDB : 2PNC; Ligand: CLU; Similar sites found with APoc: 274
This union binding pocket(no: 2) in the query (biounit: 2pnc.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4WOE ADP 1.39665
2 2E5A LAQ 1.44092
3 5N87 N66 1.59744
4 1K97 CIR 1.60858
5 1K97 ASP 1.60858
6 4R5Z SIN 1.63488
7 2XVD AS6 1.65563
8 1M15 ARG 1.68067
9 1M15 ADP 1.68067
10 5KJW 53C 1.87354
11 1V59 NAD 1.88285
12 4FG8 ATP 1.90476
13 5UR1 YY9 1.92926
14 4I53 1C1 1.95531
15 1VJY 460 1.9802
16 4I54 1C1 1.983
17 4POO SAM 2
18 3A5Y KAA 2.02899
19 1ELU CSS 2.05128
20 5G48 1FL 2.13904
21 1EM6 CP4 2.14477
22 2AMV BIN 2.14477
23 5KVA SAM 2.15827
24 2OO8 RAJ 2.2082
25 6MJF SAH 2.33161
26 3MVH WFE 2.33918
27 3B6R ADP 2.3622
28 1JQ3 AAT 2.36486
29 1NHX FTB 2.4
30 4OHU NAD 2.42215
31 4OHU 2TK 2.42215
32 3VRY B43 2.42291
33 3JU6 ANP 2.43243
34 2Y5D NAP 2.43446
35 1TQP ATP 2.48227
36 1SBR VIB 2.5
37 1V9A SAH 2.51046
38 3TTZ 07N 2.52525
39 1WPY BTN 2.55319
40 3RWP ABQ 2.57235
41 3EFS BTN 2.57511
42 1OPK P16 2.62626
43 5WO4 B7V 2.64901
44 4YBN FAD 2.67857
45 5DEY 59T 2.6936
46 4MOB ADP 2.71084
47 2GKS ADP 2.74725
48 3GBR PRP 2.89855
49 4NFN 2KC 2.91262
50 5DHU 5A8 2.94118
51 5MJA 7O3 2.95082
52 2DXU BT5 2.97872
53 6FP4 E1T 3.01003
54 4U03 TLL 3.0445
55 3GRU AMP 3.05085
56 4RF7 ARG 3.06407
57 5YJS SAL 3.07692
58 1QD1 FON 3.07692
59 4GID 0GH 3.09278
60 1GS5 ANP 3.10078
61 1GS5 NLG 3.10078
62 5FA8 SAM 3.10559
63 2YNE YNE 3.125
64 2YNE NHW 3.125
65 1GT4 UNA 3.14465
66 3G5D 1N1 3.14685
67 1VRP ADP 3.14961
68 2VDF OCT 3.16206
69 3E2M E2M 3.24324
70 1KOR ARG 3.25
71 1KOR ANP 3.25
72 1KOR SIN 3.25
73 2WLG SOP 3.25581
74 1LNM DTX 3.26087
75 4CSV STI 3.27273
76 3JQ3 ADP 3.27869
77 4CS4 AXZ 3.28467
78 4CS4 ANP 3.28467
79 5D48 L96 3.28947
80 5V2L ATP 3.29341
81 3MTX PGT 3.31126
82 2GTF P1R 3.33333
83 5O3Q CMP 3.33333
84 1USF NAP 3.37079
85 4ITH RCM 3.40136
86 1KZN CBN 3.41463
87 1U6R ADP 3.42105
88 5TUF FAD 3.42298
89 5TUF TDC 3.42298
90 2RCU BUJ 3.52221
91 4EMV 0R9 3.53982
92 2CDU FAD 3.53982
93 5IXG OTP 3.5503
94 2WSI FAD 3.59477
95 3EXS 5RP 3.61991
96 4WNK 453 3.67893
97 4IEN GDP 3.68098
98 5N0O SAM 3.76884
99 4R3U 3KK 3.79747
100 1W8S FBP 3.80228
101 5A89 FMN 3.84615
102 5A89 ADP 3.84615
103 2XTN GTP 3.84615
104 3TCT 3MI 3.93701
105 5UIU 8CG 4.02477
106 3GC8 B45 4.05405
107 3T4L ZEA 4.07407
108 4E1Z 0MX 4.12371
109 5DQ8 FLF 4.16667
110 4YRI 4JH 4.16667
111 5N2D 8J8 4.16667
112 1UNB PN1 4.18006
113 1UNB AKG 4.18006
114 3D78 NBB 4.20168
115 4BG4 ADP 4.21348
116 6CC0 EWM 4.21941
117 5OCG 9R5 4.2328
118 4E5N NAD 4.24242
119 5H5F SAM 4.2735
120 2JLD AG1 4.28571
121 5DX0 SFG 4.29799
122 5DWQ SFG 4.29799
123 5DX8 SFG 4.29799
124 3QSB 743 4.37158
125 3N39 FMN 4.38871
126 5EW9 5VC 4.42804
127 4O1M NAD 4.44444
128 1SDW IYT 4.4586
129 3GYT DL4 4.5082
130 3HXU A5A 4.53515
131 5X8G S0N 4.53608
132 2FLI DX5 4.54545
133 5DYO FLU 4.58716
134 4KXL 6C6 4.60526
135 4P5E N6P 4.60526
136 1F9V ADP 4.61095
137 2J7T 274 4.63576
138 5NIU 8YZ 4.6875
139 3SWG EPZ 4.70588
140 1KGI T4A 4.72441
141 4TWP AXI 4.79705
142 1PJS SAH 4.814
143 5N2F 8HW 4.83871
144 4B0T ADP 4.86815
145 5H2U 1N1 4.86891
146 6GEW SFG 4.87805
147 6GEW SAH 4.87805
148 3MF2 AMP 4.91329
149 2GJ5 VD3 4.93827
150 1JJE BYS 4.95496
151 1HXD BTN 4.98442
152 3SAO DBH 5
153 5T8U LPA 5
154 3SAO NKN 5
155 3NEM AMO 5.02283
156 2G30 ALA ALA PHE 5.03876
157 4IE6 UN9 5.05051
158 3OJF NDP 5.05837
159 4QAC KK3 5.06912
160 2YKL NLD 5.09259
161 6C5F 7L9 5.12821
162 2Z1U ATP 5.24781
163 5TVF CGQ 5.26316
164 2Y6Q I7T 5.27638
165 6D6L FY4 5.29412
166 5VL2 9EG 5.30303
167 5GP0 GPP 5.36913
168 5V1B 8UY 5.41667
169 3CBC DBS 5.55556
170 4USF 6UI 5.59211
171 1W96 S1A 5.59567
172 1KDK DHT 5.64972
173 5AYT L6Y 5.66038
174 3LXN MI1 5.66038
175 2WAT COA 5.7377
176 4C5N ACP 5.7971
177 4B2Z P5S 5.80357
178 5VM6 9EG 5.83942
179 4IAW LIZ 5.85106
180 3QH2 3NM 5.88235
181 1RYD GLC 5.94315
182 3G08 FEE 5.96491
183 5XLX SAH 6.02837
184 2QBU SAH 6.03448
185 5D9G GLU ASN LEU TYR PHE GLN 6.09756
186 2YC5 6BC 6.14035
187 4INI AMP 6.15385
188 4KS7 X4Z 6.16438
189 2AGC DAO 6.17284
190 3FW4 CAQ 6.17978
191 6DZN AE3 6.19469
192 5NKB 8ZT 6.20915
193 4P8O 883 6.41711
194 2IU8 PLM 6.41711
195 2YBQ SAH 6.50685
196 3NZ1 3NY 6.51341
197 3EM0 CHD 6.52174
198 3O3R NAP 6.64557
199 4KBA 1QM 6.64653
200 5W4W 9WG 6.64653
201 4LOO SB4 6.6482
202 6GWR FEW 6.66667
203 6GNO XDI 6.66667
204 5YBN AKG 6.6879
205 3E8N ATP 6.74487
206 3E8N VRA 6.74487
207 5Y4R C2E 6.89655
208 6EQS BV8 6.90909
209 3LXK MI1 7.03364
210 6C8X BVR 7.07071
211 4R38 RBF 7.14286
212 5MW4 5JU 7.48503
213 5HES 032 7.49186
214 5CEO 50D 7.66667
215 4ZS4 ATP 7.81759
216 4CQE CQE 7.91367
217 4YT4 FE9 8
218 4N65 FMN 8.01887
219 6C0T EE4 8.06916
220 1IA9 ANP 8.21429
221 5TKJ ALA VAL GLY ILE GLY ALA VAL PHE 8.21918
222 4O9S 2RY 8.37209
223 5HWV MBN 8.46154
224 1V3S ATP 8.62069
225 2Z77 HE7 8.63309
226 5XDT ZI7 8.76623
227 1I7M CG 8.95522
228 4P5Z Q7M 9.14127
229 2HKA C3S 9.23077
230 5VC5 96M 9.34256
231 3KV8 FAH 9.35252
232 4X9X OLA 9.36455
233 4TW7 37K 9.375
234 5OX6 A1Z 9.52381
235 4F4P 0SB 9.89011
236 6EXF LYS 9.94624
237 2BKK ADP 10.0592
238 5HW4 SAM 10.0806
239 2YAK OSV 10.1754
240 2TPI ILE VAL 10.3448
241 4DQ2 BTX 10.3659
242 5OF1 SAL 10.9524
243 2AG4 LP3 10.9756
244 2AG4 OLA 10.9756
245 3OVR 5SP 11.4035
246 2VBU CDP 11.7647
247 2Y6O 1N1 12.0275
248 4XTX 590 12.2222
249 4USI ATP 12.987
250 5K2M ADP 13.2075
251 2X34 UQ8 13.2597
252 4XIZ LPP 13.5294
253 5XLY C2E 13.5338
254 1JIF CU BLM 13.9344
255 2X32 OTP 13.9665
256 4NG2 OHN 14.1593
257 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 15.3061
258 2J9C ATP 15.9664
259 2J9D ADP 15.9664
260 2J9D AMP 15.9664
261 6H39 FGY 16.6667
262 4X6F 3XU 17.1429
263 1LSH PLD 17.2414
264 4F7E 0SH 17.3469
265 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 17.8082
266 4L4V 1VY 18.1818
267 5IXH OTP 19.2547
268 5UKL SIX 19.3548
269 5F7N NAG GAL FUC FUC A2G 21.6667
270 5F7Y GLC GAL NAG GAL FUC A2G 21.6667
271 3LF0 ATP 23.6842
272 1BW9 PPY 24.1573
273 3NCQ ATP 26.8908
274 3ZCB ATP 37.0968
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