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Receptor
PDB id Resolution Class Description Source Keywords
2Z5Y 2.17 Å EC: 1.4.3.4 CRYSTAL STRUCTURE OF HUMAN MONOAMINE OXIDASE A (G110A) WITH HARMINE HOMO SAPIENS HUMAN MONOAMINE OXIDASE A MUTANT G110A FAD HARMINE DIMETHYLDECYLPHOSPHINE OXIDE SINGLE HELIX TRANS-MEMBRANE PROTEIN ACETYLATION CATECHOLAMINE METABOLISM FLAVOPROTEIN MITOCHONDRION NEUROTRANSMITTER DEGRADATION OXIDOREDUCTASE POLYMORPHISM TRANSMEMBRANE
Ref.: STRUCTURE OF HUMAN MONOAMINE OXIDASE A AT 2.2-A RESOLUTION: THE CONTROL OF OPENING THE ENTRY FOR SUBSTRATES/INHIBITORS PROC.NATL.ACAD.SCI.USA V. 105 5739 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCX A:1;
A:2;
Invalid;
Invalid;
none;
none;
submit data
218.316 C12 H27 O P CCCCC...
FAD A:600;
Invalid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
HRM A:700;
Valid;
none;
submit data
212.247 C13 H12 N2 O Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Z5Y 2.17 Å EC: 1.4.3.4 CRYSTAL STRUCTURE OF HUMAN MONOAMINE OXIDASE A (G110A) WITH HARMINE HOMO SAPIENS HUMAN MONOAMINE OXIDASE A MUTANT G110A FAD HARMINE DIMETHYLDECYLPHOSPHINE OXIDE SINGLE HELIX TRANS-MEMBRANE PROTEIN ACETYLATION CATECHOLAMINE METABOLISM FLAVOPROTEIN MITOCHONDRION NEUROTRANSMITTER DEGRADATION OXIDOREDUCTASE POLYMORPHISM TRANSMEMBRANE
Ref.: STRUCTURE OF HUMAN MONOAMINE OXIDASE A AT 2.2-A RESOLUTION: THE CONTROL OF OPENING THE ENTRY FOR SUBSTRATES/INHIBITORS PROC.NATL.ACAD.SCI.USA V. 105 5739 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Z5Y - HRM C13 H12 N2 O Cc1c2c(ccn....
2 2Z5X - HRM C13 H12 N2 O Cc1c2c(ccn....
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: HRM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HRM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Z5Y; Ligand: HRM; Similar sites found with APoc: 129
This union binding pocket(no: 1) in the query (biounit: 2z5y.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2OBD 2OB 1.2605
2 4MOB ADP 1.50602
3 2ORO 228 1.79949
4 5EW9 5VC 1.84502
5 5JKG 6LF 1.92926
6 2Z81 PCJ 1.94932
7 1K0E TRP 2.20751
8 4DXD 9PC 2.27273
9 1RYD GLC 2.32558
10 5IXG OTP 2.36686
11 4J36 FAD 2.40964
12 3SAO DBH 2.5
13 3SAO NKN 2.5
14 4TVD BGC 2.53411
15 4NV7 COA 2.5641
16 4WHZ 3NL 2.5974
17 3E2M E2M 2.7027
18 1KOR SIN 2.75
19 1KOR ARG 2.75
20 1KOR ANP 2.75
21 5VC5 96M 2.76817
22 4AG8 AXI 2.8481
23 1EWF PC1 2.85088
24 5N87 N66 2.8754
25 1U6R IOM 2.89474
26 1U6R ADP 2.89474
27 3T1A 5MA 2.92398
28 5NKB 8ZT 2.94118
29 2AG4 LP3 3.04878
30 2AG4 OLA 3.04878
31 5NIU 8YZ 3.125
32 1LSH PLD 3.1348
33 1Y7P RIP 3.13901
34 5HW4 SAM 3.22581
35 4ZU4 4TG 3.37838
36 4ITH RCM 3.40136
37 1VRP IOM 3.41207
38 1F5F DHT 3.41463
39 1OPK P16 3.43434
40 3ZJX BOG 3.46021
41 2VL1 GLY GLY 3.5865
42 3EM0 CHD 3.62319
43 1M15 ADP 3.64146
44 1M15 ARG 3.64146
45 3WDX BGC BGC GLC 3.69128
46 1X7D ORN 3.71429
47 5FLJ QUE 3.76344
48 1DZK PRZ 3.82166
49 5EO8 TFU 3.85852
50 4RF7 ARG 3.89864
51 1KGI T4A 3.93701
52 1KDK DHT 3.9548
53 1IYK MIM 4.08163
54 2RHQ GAX 4.09357
55 4HWS 1B3 4.13625
56 5Z1N PEF 4.16667
57 6EOZ AKG 4.22078
58 5HA0 LTD 4.48718
59 5H5A 6OU 4.58333
60 2NZ2 CIR 4.60048
61 1QD1 FON 4.61538
62 5OF1 SAL 4.7619
63 3D78 NBB 5.04202
64 3WUD GLC GAL 5.14706
65 6GNO XDI 5.18518
66 1A78 TDG 5.22388
67 4YKI GLY 5.46875
68 2VDF OCT 5.5336
69 2Y6Q I7T 5.77889
70 3NV3 GAL NAG MAN 5.7971
71 5DQ8 FLF 5.83333
72 2DQU CPD 5.93607
73 5OX6 A1Z 5.95238
74 5WHU SIA GAL 6.04027
75 5W4W 9WG 6.0423
76 1UNB PN1 6.10932
77 1UNB AKG 6.10932
78 1S4M LUM 6.14334
79 4CSD MFU 6.25
80 1QKQ MAN 6.33803
81 2QM9 TDZ 6.45161
82 4WW8 VD9 6.46388
83 4XMF HSM 6.52174
84 3MTX PGT 6.62252
85 3A16 PXO 6.82261
86 3M3E GAL A2G NPO 6.8323
87 5HZ5 65X 7.46269
88 2X34 UQ8 7.73481
89 1MH5 HAL 7.76256
90 1KZN CBN 7.80488
91 5VM0 9EG 7.8125
92 2X32 OTP 7.82123
93 4O9S 2RY 7.90698
94 2FTB OLA 8
95 2B9W FAD 8.01887
96 5N2F 8HW 8.06452
97 1K97 ASP 8.13187
98 1K97 CIR 8.13187
99 1I1Q TRP 8.33333
100 5XQW 8EU 9.47867
101 4X6F 3XU 9.52381
102 3EJ0 11X 9.69388
103 3AD8 PYC 9.90099
104 3AD8 FAD 9.90099
105 3E8T UQ8 10
106 4WO4 JLS 10
107 5U98 1KX 10.101
108 4BG4 ADP 10.1124
109 3FW3 ETS 10.1504
110 6EHH 2GE 11.3636
111 4UWJ MYA 11.5479
112 4UWJ 7L5 11.5479
113 4TW7 37K 11.7188
114 5JSP DQY 11.9403
115 5UC4 83S 12.2727
116 4XSH NAI 12.2905
117 3QXV MTX 12.6984
118 5T2Z 017 13.1313
119 1TT8 PHB 13.4146
120 1WUB OTP 13.4831
121 5IXH OTP 13.6646
122 3KV8 FAH 14.3885
123 5VL2 9EG 15.1515
124 4YHQ G10 16.1616
125 1N07 FMN 17.1779
126 3L9R L9R 18.3673
127 3L9R L9Q 18.3673
128 3G08 FEE 20.202
129 3RUG DB6 20.202
Pocket No.: 2; Query (leader) PDB : 2Z5Y; Ligand: HRM; 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: 2z5y.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2Z5Y; Ligand: HRM; 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: 2z5y.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2Z5Y; Ligand: HRM; 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: 2z5y.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2Z5Y; Ligand: HRM; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 2z5y.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5GT9 NAP 1.90114
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