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
627.597 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 3 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2pnc.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2PNC; Ligand: CLU; Similar sites found: 137
This union binding pocket(no: 2) in the query (biounit: 2pnc.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WOE ADP 0.004593 0.45133 1.39665
2 2E5A LAQ 0.01238 0.43351 1.44092
3 4ANW O92 0.0173 0.42673 1.47453
4 5N87 N66 0.007345 0.45295 1.59744
5 2XVD AS6 0.001513 0.48494 1.65563
6 1M15 ADP 0.006747 0.45557 1.68067
7 1M15 ARG 0.006747 0.45557 1.68067
8 5KJW 53C 0.007513 0.40989 1.87354
9 4I53 1C1 0.02149 0.40514 1.95531
10 1VJY 460 0.01001 0.44151 1.9802
11 4I54 1C1 0.03178 0.40922 1.983
12 5LUN OGA 0.0162 0.40131 1.98864
13 5LUN ARG 0.03675 0.40131 1.98864
14 4POO SAM 0.02192 0.40622 2
15 3A5Y KAA 0.03878 0.40184 2.02899
16 1EM6 CP4 0.0422 0.44135 2.14477
17 2AMV BIN 0.04093 0.42205 2.14477
18 5KVA SAM 0.01829 0.41522 2.15827
19 2OO8 RAJ 0.004526 0.44759 2.2082
20 5IQD GNP 0.03763 0.41222 2.29508
21 5IQD RIO 0.03913 0.41222 2.29508
22 3MVH WFE 0.01713 0.42464 2.33918
23 1NHX FTB 0.03381 0.4187 2.4
24 4OHU NAD 0.03607 0.42726 2.42215
25 4OHU 2TK 0.03607 0.42726 2.42215
26 3JU6 ANP 0.003837 0.42887 2.43243
27 1SBR VIB 0.00592 0.42278 2.5
28 3TTZ 07N 0.001035 0.47107 2.52525
29 3EFS BTN 0.006101 0.43657 2.57511
30 5DEY 59T 0.04729 0.41825 2.6936
31 4MOB ADP 0.001814 0.44472 2.71084
32 5MJA 7O3 0.01612 0.40592 2.95082
33 3GRU AMP 0.0338 0.40112 3.05085
34 4GID 0GH 0.02544 0.45025 3.09278
35 1GS5 NLG 0.04225 0.40605 3.10078
36 5FA8 SAM 0.02262 0.4129 3.10559
37 2YNE YNE 0.03496 0.43522 3.125
38 2YNE NHW 0.03496 0.43522 3.125
39 2C94 TSF 0.02099 0.42465 3.125
40 1VRP ADP 0.002132 0.45186 3.14961
41 2VDF OCT 0.0003961 0.49461 3.16206
42 4CSV STI 0.01121 0.42752 3.27273
43 4CS4 AXZ 0.005986 0.46673 3.28467
44 4CS4 ANP 0.00572 0.46222 3.28467
45 5D48 L96 0.002135 0.47229 3.28947
46 3MTX PGT 0.04667 0.40401 3.31126
47 4XLI 1N1 0.009606 0.41995 3.35821
48 3FEI CTM 0.03032 0.40579 3.37079
49 1KZN CBN 0.0141 0.41722 3.41463
50 2RCU BUJ 0.02181 0.44066 3.52221
51 5IXG OTP 0.008208 0.45745 3.5503
52 1GP6 DH2 0.005768 0.44414 3.65169
53 1GP6 SIN 0.005768 0.44414 3.65169
54 1GP6 QUE 0.006148 0.44414 3.65169
55 4WNK 453 0.01312 0.42946 3.67893
56 1W8S FBP 0.004425 0.43927 3.80228
57 5A89 ADP 0.02675 0.42939 3.84615
58 5A89 FMN 0.02675 0.42939 3.84615
59 4RYV ZEA 0.001966 0.45292 3.87097
60 5UIU 8CG 0.03886 0.40574 4.02477
61 2HK5 1BM 0.02317 0.40684 4.07407
62 5DQ8 FLF 0.001728 0.47845 4.16667
63 3D78 NBB 0.02441 0.40266 4.20168
64 5DX0 SFG 0.00612 0.44808 4.29799
65 5DWQ SFG 0.01497 0.42275 4.29799
66 3N39 FMN 0.03514 0.40242 4.38871
67 4O1M NAD 0.03443 0.40804 4.44444
68 5X8G S0N 0.04837 0.41377 4.53608
69 2FLI DX5 0.02306 0.40216 4.54545
70 5DYO FLU 0.0009492 0.45742 4.58716
71 4P5E N6P 0.006703 0.43115 4.60526
72 2J7T 274 0.02614 0.41607 4.63576
73 3SWG EPZ 0.02004 0.41301 4.70588
74 1KGI T4A 0.001825 0.47273 4.72441
75 4TWP AXI 0.01575 0.43634 4.79705
76 5J8O 6GZ 0.01893 0.40517 4.83871
77 4B0T ADP 0.0185 0.41901 4.86815
78 5H2U 1N1 0.0008261 0.47962 4.86891
79 1JJE BYS 0.00493 0.44469 4.95496
80 1HXD BTN 0.01443 0.41803 4.98442
81 3SAO DBH 0.0002168 0.4582 5
82 5T8U LPA 0.01425 0.40948 5
83 3SAO NKN 0.01597 0.40694 5
84 2G30 ALA ALA PHE 0.0002536 0.46665 5.03876
85 2YKL NLD 0.001159 0.4001 5.09259
86 4Q3F TLA 0.003199 0.41044 5.12821
87 5BVE 4VG 0.01918 0.44606 5.26316
88 5TVF CGQ 0.01447 0.40228 5.26316
89 5V1B 8UY 0.008121 0.40816 5.41667
90 3CBC DBS 0.001686 0.43173 5.55556
91 4USF 6UI 0.005139 0.44621 5.59211
92 1W96 S1A 0.008878 0.42951 5.59567
93 1RYD GLC 0.009541 0.40378 5.94315
94 3G08 FEE 0.001553 0.50536 5.96491
95 5D9G GLU ASN LEU TYR PHE GLN 0.00546 0.42733 6.09756
96 4INI AMP 0.01351 0.40731 6.15385
97 3FW4 CAQ 0.00663 0.44375 6.17978
98 4P8O 883 0.009584 0.41604 6.41711
99 3NZ1 3NY 0.006333 0.40143 6.51341
100 5W4W 9WG 0.002814 0.46614 6.64653
101 4KBA 1QM 0.0005579 0.43253 6.64653
102 4BKJ STI 0.01379 0.42419 6.66667
103 5MW4 5JU 0.005031 0.45519 7.48503
104 5HES 032 0.02989 0.40214 7.49186
105 5CEO 50D 0.01547 0.40799 7.66667
106 4CQE CQE 0.01271 0.43948 7.91367
107 4N65 FMN 0.04689 0.40019 8.01887
108 5KWY C3S 0.006931 0.42452 8.27068
109 5HWV MBN 0.007162 0.41586 8.46154
110 1V3S ATP 0.003547 0.44852 8.62069
111 2Z77 HE7 0.03446 0.41 8.63309
112 5XDT ZI7 0.001595 0.47541 8.76623
113 4P5Z Q7M 0.004048 0.46671 9.14127
114 5VC5 96M 0.0274 0.40858 9.34256
115 4TW7 37K 0.01094 0.43046 9.375
116 4F4P 0SB 0.03203 0.43312 9.89011
117 2BKK ADP 0.01706 0.40834 10.0592
118 2YAK OSV 0.01002 0.43786 10.1754
119 4DQ2 BTX 0.04422 0.40106 10.3659
120 4USI ATP 0.004536 0.44347 12.987
121 5K2M ADP 0.01745 0.41602 13.2075
122 4XIZ LPP 0.009245 0.44346 13.5294
123 5XLY C2E 0.012 0.41756 13.5338
124 1JIF CU BLM 0.02898 0.40842 13.9344
125 2X32 OTP 0.01841 0.43437 13.9665
126 4NG2 OHN 0.03306 0.40066 14.1593
127 2J9C ATP 0.00633 0.44079 15.9664
128 2J9D ADP 0.01138 0.42282 15.9664
129 2J9D AMP 0.01494 0.41006 15.9664
130 4X6F 3XU 0.04181 0.41258 17.1429
131 3TAY MN0 0.02611 0.41269 19.0184
132 5IXH OTP 0.004867 0.46792 19.2547
133 5UKL SIX 0.02932 0.40951 19.3548
134 4YEF 4CQ 0.03925 0.40447 20.2247
135 5F7N NAG GAL FUC FUC A2G 0.02617 0.41142 21.6667
136 1NCQ W11 0.001595 0.46436 22.0588
137 3LF0 ATP 0.02053 0.40904 23.6842
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