Receptor
PDB id Resolution Class Description Source Keywords
5L53 2.24 Å EC: 1.1.1.208 MENTHONE NEOMENTHOL REDUCTASE FROM MENTHA PIPERITA IN COMPLE NADP MENTHA PIPERITA SHORT-CHAIN DEHYDROGENASE/REDUCTASES (SDR) ROSSMANN FOLD MISOMENTHONE OXIDOREDUCTASE
Ref.: PINPOINTING A MECHANISTIC SWITCH BETWEEN KETOREDUCT "ENE" REDUCTION IN SHORT-CHAIN DEHYDROGENASES/REDUC ANGEW.CHEM.INT.ED.ENGL. V. 55 9596 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP A:400;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5L53 2.24 Å EC: 1.1.1.208 MENTHONE NEOMENTHOL REDUCTASE FROM MENTHA PIPERITA IN COMPLE NADP MENTHA PIPERITA SHORT-CHAIN DEHYDROGENASE/REDUCTASES (SDR) ROSSMANN FOLD MISOMENTHONE OXIDOREDUCTASE
Ref.: PINPOINTING A MECHANISTIC SWITCH BETWEEN KETOREDUCT "ENE" REDUCTION IN SHORT-CHAIN DEHYDROGENASES/REDUC ANGEW.CHEM.INT.ED.ENGL. V. 55 9596 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5L53 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LCX - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 5L4S - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 5LDG - IT9 C10 H14 O CC1=CC(=O)....
4 5L53 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LCX - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 5L4S - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 5LDG - IT9 C10 H14 O CC1=CC(=O)....
4 3O26 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 5O98 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 5L53 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5L53; Ligand: NAP; Similar sites found with APoc: 36
This union binding pocket(no: 1) in the query (biounit: 5l53.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5WQP NAP 8.97436
2 5WQP NCA 8.97436
3 3V1U NAD 13.8889
4 5OVL NAP 14.6667
5 1G0N NDP 15.9011
6 1G0N PHH 15.9011
7 2B4Q NAP 15.942
8 4FC7 COA 16.2455
9 4FC7 NAP 16.2455
10 1A27 NAP 16.609
11 1ZK4 NAP 17.1315
12 1ZK4 AC0 17.1315
13 5OVK NDP 17.1875
14 3AY6 NAI 17.4721
15 3AY6 BGC 17.4721
16 5WUW NAP 17.77
17 4KWI 1TJ 18.6312
18 4KWI NAP 18.6312
19 2GDZ NAD 18.7266
20 4OSP NAP 19.7719
21 3NUG NAD 19.8381
22 2JAH NDP 20.2429
23 3SJ7 NDP 21.8254
24 1XSE NDP 26.1017
25 5O42 9JW 29.562
26 5O42 NAD 29.562
27 5O42 BGC 29.562
28 2BD0 NAP 31.1475
29 5B4T NAD 36.5385
30 5B4T 3HR 36.5385
31 4NBT NAD 37.5
32 1X1T NAD 39.2308
33 2CFC NAD 39.6
34 4NBU NAI 41.2
35 1EDO NAP 41.8033
36 1UZN NAP 43.7247
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