-->
Receptor
PDB id Resolution Class Description Source Keywords
2XCG 1.9 Å EC: 1.4.3.4 TRANYLCYPROMINE-INHIBITED HUMAN MONOAMINE OXIDASE B IN COMPL (2-BENZOFURANYL)-2-IMIDAZOLINE HOMO SAPIENS FLAVOPROTEIN MAOB MITOCHONDRION OXIDOREDUCTASE TRANSMEMB
Ref.: POTENTIATION OF LIGAND BINDING THROUGH COOPERATIVE IN MONOAMINE OXIDASE B. J. BIOL. CHEM. V. 285 36849 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C15 A:603;
B:603;
Invalid;
Invalid;
none;
none;
submit data
336.554 C17 H38 N O3 S CCCCC...
FA8 3PL A:600;
B:600;
Part of Protein;
Part of Protein;
none;
none;
submit data n/a n/a n/a n/a
XCG A:602;
B:602;
Valid;
Valid;
none;
none;
Kd = 9 nM
184.194 C11 H8 N2 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XCG 1.9 Å EC: 1.4.3.4 TRANYLCYPROMINE-INHIBITED HUMAN MONOAMINE OXIDASE B IN COMPL (2-BENZOFURANYL)-2-IMIDAZOLINE HOMO SAPIENS FLAVOPROTEIN MAOB MITOCHONDRION OXIDOREDUCTASE TRANSMEMB
Ref.: POTENTIATION OF LIGAND BINDING THROUGH COOPERATIVE IN MONOAMINE OXIDASE B. J. BIOL. CHEM. V. 285 36849 2010
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2BK3 Ki = 2.3 uM FOH C15 H26 O CC(=CCC/C(....
2 1OJA Ki = 3 uM ISN C8 H5 N O2 c1ccc2c(c1....
3 2XFO Ki = 58 uM XCG C11 H8 N2 O c1ccc2c(c1....
4 1OJ9 Ki = 35 uM 1PB C16 H16 c1ccc(cc1)....
5 6FW0 Ki = 17 nM E92 C16 H10 Cl N O3 c1ccc2c(c1....
6 2XCG Kd = 9 nM XCG C11 H8 N2 O c1ccc2c(c1....
7 3PO7 Ki = 3.1 uM ZON C8 H8 N2 O3 S c1ccc2c(c1....
8 2BK5 Ki = 3 uM ISN C8 H5 N O2 c1ccc2c(c1....
9 2V5Z Ki = 0.45 uM SAG C17 H17 F N2 O2 C[C@@H](C(....
10 2XFN Ki = 8.3 uM XCG C11 H8 N2 O c1ccc2c(c1....
11 3ZYX Ki = 0.143 uM MBT C16 H18 N3 S CN(C)c1ccc....
12 2C67 Ki = 17 uM RM1 C10 H13 N CN[C@@H]1C....
13 2C70 - PNZ C7 H8 N2 O2 c1cc(ccc1C....
14 4A79 Ki = 0.5 uM P1B C19 H20 N2 O3 S CCc1ccc(nc....
15 4A7A Ki = 4.2 uM RGZ C18 H19 N3 O3 S CN(CCOc1cc....
16 2V61 Ki = 0.1 uM C18 C18 H16 Cl N O3 CNCC1=CC(=....
17 2XFP - ISN C8 H5 N O2 c1ccc2c(c1....
18 2V60 Ki = 0.4 uM C17 C17 H11 Cl O4 c1cc(cc(c1....
19 6FWC Ki = 31 nM E98 C16 H10 F N O3 c1ccc2c(c1....
20 6FVZ Ki = 55 nM E8Z C18 H15 N O3 Cc1ccc(cc1....
21 2XFQ - XCG C11 H8 N2 O c1ccc2c(c1....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2Z5Y - HRM C13 H12 N2 O Cc1c2c(ccn....
2 2Z5X - HRM C13 H12 N2 O Cc1c2c(ccn....
3 2BK3 Ki = 2.3 uM FOH C15 H26 O CC(=CCC/C(....
4 1OJA Ki = 3 uM ISN C8 H5 N O2 c1ccc2c(c1....
5 2XFO Ki = 58 uM XCG C11 H8 N2 O c1ccc2c(c1....
6 1OJ9 Ki = 35 uM 1PB C16 H16 c1ccc(cc1)....
7 6FW0 Ki = 17 nM E92 C16 H10 Cl N O3 c1ccc2c(c1....
8 2XCG Kd = 9 nM XCG C11 H8 N2 O c1ccc2c(c1....
9 3PO7 Ki = 3.1 uM ZON C8 H8 N2 O3 S c1ccc2c(c1....
10 2BK5 Ki = 3 uM ISN C8 H5 N O2 c1ccc2c(c1....
11 2V5Z Ki = 0.45 uM SAG C17 H17 F N2 O2 C[C@@H](C(....
12 2XFN Ki = 8.3 uM XCG C11 H8 N2 O c1ccc2c(c1....
13 3ZYX Ki = 0.143 uM MBT C16 H18 N3 S CN(C)c1ccc....
14 2C67 Ki = 17 uM RM1 C10 H13 N CN[C@@H]1C....
15 2C70 - PNZ C7 H8 N2 O2 c1cc(ccc1C....
16 4A79 Ki = 0.5 uM P1B C19 H20 N2 O3 S CCc1ccc(nc....
17 4A7A Ki = 4.2 uM RGZ C18 H19 N3 O3 S CN(CCOc1cc....
18 2V61 Ki = 0.1 uM C18 C18 H16 Cl N O3 CNCC1=CC(=....
19 2XFP - ISN C8 H5 N O2 c1ccc2c(c1....
20 2V60 Ki = 0.4 uM C17 C17 H11 Cl O4 c1cc(cc(c1....
21 6FWC Ki = 31 nM E98 C16 H10 F N O3 c1ccc2c(c1....
22 6FVZ Ki = 55 nM E8Z C18 H15 N O3 Cc1ccc(cc1....
23 2XFQ - XCG C11 H8 N2 O c1ccc2c(c1....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2Z5Y - HRM C13 H12 N2 O Cc1c2c(ccn....
2 2Z5X - HRM C13 H12 N2 O Cc1c2c(ccn....
3 2BK3 Ki = 2.3 uM FOH C15 H26 O CC(=CCC/C(....
4 1OJA Ki = 3 uM ISN C8 H5 N O2 c1ccc2c(c1....
5 2XFO Ki = 58 uM XCG C11 H8 N2 O c1ccc2c(c1....
6 1OJ9 Ki = 35 uM 1PB C16 H16 c1ccc(cc1)....
7 6FW0 Ki = 17 nM E92 C16 H10 Cl N O3 c1ccc2c(c1....
8 2XCG Kd = 9 nM XCG C11 H8 N2 O c1ccc2c(c1....
9 3PO7 Ki = 3.1 uM ZON C8 H8 N2 O3 S c1ccc2c(c1....
10 2BK5 Ki = 3 uM ISN C8 H5 N O2 c1ccc2c(c1....
11 2V5Z Ki = 0.45 uM SAG C17 H17 F N2 O2 C[C@@H](C(....
12 2XFN Ki = 8.3 uM XCG C11 H8 N2 O c1ccc2c(c1....
13 3ZYX Ki = 0.143 uM MBT C16 H18 N3 S CN(C)c1ccc....
14 2C67 Ki = 17 uM RM1 C10 H13 N CN[C@@H]1C....
15 2C70 - PNZ C7 H8 N2 O2 c1cc(ccc1C....
16 4A79 Ki = 0.5 uM P1B C19 H20 N2 O3 S CCc1ccc(nc....
17 4A7A Ki = 4.2 uM RGZ C18 H19 N3 O3 S CN(CCOc1cc....
18 2V61 Ki = 0.1 uM C18 C18 H16 Cl N O3 CNCC1=CC(=....
19 2XFP - ISN C8 H5 N O2 c1ccc2c(c1....
20 2V60 Ki = 0.4 uM C17 C17 H11 Cl O4 c1cc(cc(c1....
21 6FWC Ki = 31 nM E98 C16 H10 F N O3 c1ccc2c(c1....
22 6FVZ Ki = 55 nM E8Z C18 H15 N O3 Cc1ccc(cc1....
23 2XFQ - XCG C11 H8 N2 O c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XCG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 XCG 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XCG; Ligand: XCG; Similar sites found with APoc: 238
This union binding pocket(no: 1) in the query (biounit: 2xcg.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 5MWE TCE None
3 1UO4 PIH None
4 4WG0 CHD None
5 2VWA PTY None
6 3B9Z CO2 0.773196
7 5L2R MLA 1.34615
8 6C1R EFD 1.4218
9 4MRP GSH 1.53846
10 5MRH Q9Z 1.53846
11 3AQT RCO 1.63265
12 4IGQ THR M3L GLN 1.66667
13 4WCX MET 1.66667
14 4CJN QNZ 1.73077
15 6CED EYA 1.86916
16 1IG0 VIB 1.88088
17 4BPZ GLC BGC BGC 1.95312
18 1XMY ROL 2.01005
19 1U6R ADP 2.10526
20 3NB0 G6P 2.11538
21 1SDW IYT 2.2293
22 5KWW 6YA 2.30769
23 2VL1 GLY GLY 2.32068
24 5FWJ MMK 2.33546
25 2OS2 OGA 2.3622
26 2YBP 2HG 2.3622
27 3C8F MT2 2.44898
28 1YP1 LYS ASN LEU 2.47525
29 4O08 PO6 2.49221
30 4HBM 0Y7 2.5
31 3B99 U51 2.52632
32 5H9P TD2 2.53165
33 2Q8E OGA 2.55682
34 2P5B OGA 2.55682
35 1F9V ADP 2.59366
36 4MPO AMP 2.61438
37 3WRB GDE 2.63158
38 5OCG 9R5 2.6455
39 5EEH P9P 2.65957
40 6CGN DA 2.69231
41 1TV5 N8E 2.7088
42 5JDA AMP 2.78552
43 5FPN KYD 2.8125
44 4XNV BUR 2.85036
45 5CJF 520 2.86738
46 5TVA AMP 2.91667
47 3OPT AKG 2.94906
48 1RM8 BAT 2.95858
49 3E70 GDP 3.04878
50 1TT8 PHB 3.04878
51 1XX4 BAM 3.06513
52 1Y9Q MED 3.125
53 5V3Y 5V8 3.14685
54 5N7O 69Y 3.16742
55 2H6B 3C4 3.2
56 2V77 PAY 3.23625
57 4COQ SAN 3.23887
58 2J9L ATP 3.24324
59 4FFG 0U8 3.25203
60 2CYB TYR 3.40557
61 5LUN OGA 3.40909
62 1XZ3 ICF 3.44828
63 2JC9 ADN 3.46154
64 3JQ7 DX2 3.47222
65 3JQB DX6 3.47222
66 4CLO XP0 3.47222
67 3JQ9 AX1 3.47222
68 3JQG AX6 3.47222
69 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.47826
70 1Q11 TYE 3.49462
71 1RV1 IMZ 3.52941
72 1Y7P RIP 3.58744
73 1ZGA HMK 3.64146
74 2GPT SKM 3.65385
75 2Q8G AZX 3.6855
76 5V4R MGT 3.7037
77 3ACL 3F1 3.71622
78 4RQL SNE 3.78151
79 5J75 6GQ 3.78788
80 1R6N 434 3.79147
81 1D8C SOR 3.84615
82 3R9V DXC 3.84615
83 2BOY BHO 3.93701
84 3W5N RAM 4.03846
85 1I1Q TRP 4.03846
86 1LSH PLD 4.07523
87 1SQL GUN 4.10959
88 1XTT U5P 4.16667
89 6BR9 PGV 4.17827
90 2EV9 SKM 4.18251
91 5HCN DAO 4.21456
92 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 4.2623
93 3A16 PXO 4.28954
94 3R9C ECL 4.30622
95 3GJB AKG 4.38871
96 4WGF HX2 4.39024
97 1SU2 ATP 4.40252
98 1GT4 UNA 4.40252
99 2BCG GER 4.42308
100 3HSS MLA 4.43686
101 5VO3 API 4.47368
102 3ZJX BOG 4.49827
103 5FUI APY 4.54545
104 4JLS 3ZE 4.60526
105 6FA4 D1W 4.62428
106 1OW4 2AN 4.65116
107 2GWH PCI 4.69799
108 2YLD CMO 4.72441
109 2HK9 SKM 4.72727
110 5OF1 SAL 4.7619
111 1F76 ORO 4.7619
112 5TZO 7V7 4.78723
113 5TSU CYS 4.80769
114 3MYZ TFX 5
115 5AZC PGT 5
116 4J24 EST 5
117 5WL1 D3D 5.05051
118 3WG3 A2G GAL NAG FUC 5.05618
119 1Z03 OCH 5.15695
120 6GNO XDI 5.18518
121 2IVD ACJ 5.19231
122 4GLW NMN 5.2459
123 5A7C 5D4 5.30973
124 1Y4Z PCI 5.33333
125 1OFL NGK GCD 5.40541
126 5KAX RHQ 5.42169
127 3AB4 LYS 5.46318
128 3AB4 THR 5.46318
129 3S6X SIA GAL BGC 5.53846
130 5N2D 8J8 5.55556
131 5W7B MYR 5.67376
132 4DD8 BAT 5.76923
133 1RL4 BL5 5.85106
134 4YSX E23 5.85106
135 5TPV TYD 5.88235
136 6BR8 PGV 5.95238
137 4UCC ZKW 6.00858
138 3G58 988 6.03675
139 2OZ5 7XY 6.08108
140 1UYY BGC BGC 6.10687
141 3T50 FMN 6.25
142 4DR9 BB2 6.25
143 4L77 CNL 6.53266
144 5Y02 HBX 6.54206
145 1DZT TPE 6.55738
146 5LX9 OLB 6.69014
147 1P19 IMP 6.78733
148 4G7A AZM 6.85484
149 3SQP 3J8 6.90377
150 4RF7 ARG 6.92308
151 5FLJ QUE 6.98925
152 4V3I ASP LEU THR ARG PRO 7.00389
153 5HDA SER MET PRO GLU LEU SER PRO VAL LEU 7.25806
154 1NE7 16G 7.26644
155 4V2O CLQ 7.31707
156 4CSD MFU 7.35294
157 1DTL BEP 7.45342
158 4RLT FSE 7.48299
159 5O2D 9HH 7.5
160 3ROE THM 7.54717
161 4FLP JQ1 7.56302
162 2Q4X HMH 7.69231
163 3EFS BTN 7.72532
164 1AUA BOG 7.77027
165 4O4Z N2O 7.79221
166 5VM0 9EG 7.8125
167 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 7.82313
168 4OGQ 2WD 8.10811
169 4OGQ 1O2 8.10811
170 3SAO DBH 8.125
171 4V1F BQ1 8.13953
172 5F6U 5VK 8.28025
173 3VSV XYS 8.46154
174 2PCU ASP 8.52459
175 1LNX URI 8.64198
176 1BWO LPC 8.88889
177 3CF6 SP1 9.03846
178 3TAY MN0 9.20245
179 6BVK EAV 9.58084
180 3ET1 ET1 9.62199
181 4DOO DAO 9.7561
182 2ORO 228 9.76864
183 2P7Q GG6 9.77444
184 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 9.83607
185 3KP6 SAL 9.93377
186 3NKS ACJ 10
187 3KDM TES 10.2222
188 3RF4 FUN 10.3448
189 2XG5 EC5 10.4046
190 2XG5 EC2 10.4046
191 2CJU PHX 10.6195
192 4REI 3MV 11.2583
193 3ZW2 NAG GAL FUC 11.4943
194 1DMY AZM 11.6935
195 4W9H 3JF 11.7284
196 5OSW DIU 11.7308
197 1S3K FUC GAL NDG FUC 11.8721
198 1I7M CG 11.9403
199 4XMF HSM 11.9565
200 1SBR VIB 12
201 2F62 12M 12.4224
202 2F67 12B 12.4224
203 2F2T 5IQ 12.4224
204 3VOT ADP 12.4706
205 3QXV MTX 12.6984
206 5KAU RHQ 12.7273
207 5C1M OLC 12.8
208 2ZQO NGA 13.0769
209 4F4S EFO 13.1579
210 4ZU4 4TG 13.5135
211 6F7X MFU 14.4444
212 5FH7 5XL 14.5161
213 3KO0 TFP 14.8515
214 5VL2 9EG 15.1515
215 2BS5 BGC GAL FUC 15.5556
216 5DX3 EST 15.7088
217 5WGQ EST 15.7088
218 4TV1 36M 16.3347
219 5TVF CGQ 16.6154
220 1DZK PRZ 17.1975
221 3IWD M2T 17.6471
222 5Y4R C2E 17.931
223 1T0S BML 18.6047
224 4X5S AZM 18.9655
225 4K7O EKZ 19.0476
226 5YBL AKG 19.4268
227 4NFN 2KC 20.712
228 2V5E SCR 20.7921
229 1ZEI CRS 22.6415
230 2Y69 CHD 26.9841
231 5Z84 CHD 36.1702
232 5ZCO CHD 36.1702
233 5W97 CHD 36.1702
234 5ZCO PGV 36.1702
235 2DYR PGV 36.1702
236 5Z84 PGV 36.1702
237 5OM2 DXT 37.5
238 4J26 EST 41.6667
Pocket No.: 2; Query (leader) PDB : 2XCG; Ligand: XCG; 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: 2xcg.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2XCG; Ligand: XCG; Similar sites found with APoc: 33
This union binding pocket(no: 3) in the query (biounit: 2xcg.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4MOB ADP 1.20482
2 6GK6 MYR 1.94647
3 4GCZ FMN 2.07792
4 1VRP IOM 2.09974
5 1JQD HSM 2.39726
6 5XIO HFG 2.40964
7 5OO5 UUA 3.22581
8 3BMN AX3 3.47222
9 3PNQ 2HA 3.64146
10 4FBL SPD 4.62633
11 3NJQ NJQ 4.66321
12 4NTO 1PW 4.83092
13 5X80 SAL 5
14 1KNM LAT 5.38462
15 1POC GEL 5.97015
16 5VNF VAL THR SER VAL VAL 7.00637
17 2OCI TYC 7.87402
18 4OCT AKG 8.55856
19 1DCP HBI 8.65385
20 6CB2 OLC 8.87372
21 5CHR 4NC 9.48905
22 4K55 H6P 9.67742
23 6C0B MLI 10.2564
24 4B9K TG0 11.1111
25 5JSP DQY 11.4428
26 4W9F 3JU 11.7284
27 5GLT BGC GAL NAG GAL 13.7324
28 5YZC NAG 14.8936
29 1MEX RAC 15.0235
30 4MG8 27J 16.0784
31 4TUZ 36J 16.0784
32 1HBK COA 20.2247
33 5SVV FMN 24.0876
Pocket No.: 4; Query (leader) PDB : 2XCG; Ligand: XCG; 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: 2xcg.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2XCG; Ligand: XCG; Similar sites found with APoc: 3
This union binding pocket(no: 5) in the query (biounit: 2xcg.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 3OLL EST 5
2 1M48 FRG 6.76692
3 5XQW 8EU 13.8249
Pocket No.: 6; Query (leader) PDB : 2XCG; Ligand: XCG; Similar sites found with APoc: 4
This union binding pocket(no: 6) in the query (biounit: 2xcg.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1U6R IOM 2.10526
2 6FOF LAT 2.55102
3 1K0E TRP 2.86976
4 3P9T TCL 5.02283
APoc FAQ
Feedback