Receptor
PDB id Resolution Class Description Source Keywords
1Y1P 1.6 Å EC: 1.1.1.2 X-RAY STRUCTURE OF ALDEHYDE REDUCTASE WITH NADPH SPORIDIOBOLUS SALMONICOLOR ROSSMANN FOLD SHORT CHAIN DEHYDROGENASE REDUCTASE OXIDOREDUCTASE
Ref.: X-RAY STRUCTURES OF NADPH-DEPENDENT CARBONYL REDUCTASE FROM SPOROBOLOMYCES SALMONICOLOR PROVIDE INSIGHTS INTO STEREOSELECTIVE REDUCTIONS OF CARBONYL COMPOUNDS J.MOL.BIOL. V. 352 551 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:803;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
NMN AMP PO4 A:1001;
B:2001;
 Valid;
Valid;
 none;
none;
 submit data
741.393 n/a P(=O)...
SO4 A:801;
B:802;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Y1P 1.6 Å EC: 1.1.1.2 X-RAY STRUCTURE OF ALDEHYDE REDUCTASE WITH NADPH SPORIDIOBOLUS SALMONICOLOR ROSSMANN FOLD SHORT CHAIN DEHYDROGENASE REDUCTASE OXIDOREDUCTASE
Ref.: X-RAY STRUCTURES OF NADPH-DEPENDENT CARBONYL REDUCTASE FROM SPOROBOLOMYCES SALMONICOLOR PROVIDE INSIGHTS INTO STEREOSELECTIVE REDUCTIONS OF CARBONYL COMPOUNDS J.MOL.BIOL. V. 352 551 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1Y1P - NMN AMP PO4 n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1Y1P - NMN AMP PO4 n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1Y1P - NMN AMP PO4 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NMN AMP PO4; Similar ligands found: 115
No: Ligand ECFP6 Tc MDL keys Tc
1 NMN AMP PO4 1 1
2 NDP 0.794643 0.948052
3 NAI 0.704348 0.960526
4 0WD 0.672131 0.948052
5 NDP DTT 0.666667 0.91358
6 PO4 PO4 A A A A PO4 0.605263 0.905405
7 NAJ PZO 0.568182 0.973684
8 N01 0.556391 0.933333
9 1DG 0.554745 0.948052
10 DG1 0.554745 0.948052
11 NZQ 0.553846 0.935897
12 NAJ PYZ 0.551471 0.925
13 NPW 0.546154 0.9125
14 AP0 0.523077 0.923077
15 A2P 0.509091 0.855263
16 ATR 0.508772 0.844156
17 TXP 0.507463 0.875
18 A22 0.504202 0.883117
19 AR6 AR6 0.5 0.92
20 A2R 0.495798 0.858974
21 ATP MG 0.495652 0.918919
22 ADP PO3 0.495652 0.918919
23 NAP 0.492958 0.921053
24 BEF ADP 0.491379 0.894737
25 XNP 0.489051 0.9
26 NA7 0.487805 0.8375
27 ADP BEF 0.486726 0.918919
28 ADP MG 0.486726 0.918919
29 ALF ADP 3PG 0.481203 0.841463
30 ATP A A A 0.480315 0.932432
31 ATP A 0.480315 0.932432
32 VO4 ADP 0.478992 0.871795
33 ALF ADP 0.478992 0.85
34 25L 0.47619 0.883117
35 ADP BMA 0.475806 0.896104
36 25A 0.47541 0.894737
37 NAX 0.473684 0.924051
38 NAD TDB 0.466667 0.945946
39 NAD IBO 0.466667 0.945946
40 ANP MG 0.466667 0.883117
41 NA0 0.465753 0.909091
42 80F 0.460993 0.890244
43 NJP 0.460432 0.897436
44 AF3 ADP 3PG 0.459259 0.841463
45 TAP 0.458904 0.8625
46 DAL AMP 0.455285 0.907895
47 6V0 0.451852 0.948052
48 GAP 0.45 0.896104
49 TXE 0.448529 0.910256
50 AHZ 0.447761 0.821429
51 2AM 0.445455 0.820513
52 COA FLC 0.445205 0.775281
53 MYR AMP 0.44186 0.821429
54 EAD 0.436242 0.924051
55 TDT 0.434286 0.804348
56 P1H 0.434211 0.901235
57 AMP MG 0.433628 0.905405
58 AGS 0.433333 0.82716
59 ARG AMP 0.432836 0.811765
60 TXD 0.430657 0.886076
61 ODP 0.429577 0.911392
62 NAD BBN 0.427673 0.823529
63 AMP NAD 0.426573 0.933333
64 4TA 0.426573 0.925
65 V3L 0.42623 0.87013
66 A2D 0.426087 0.894737
67 AN2 0.423729 0.858974
68 BUA COA 0.423077 0.758242
69 OVE 0.421053 0.790123
70 Z5A 0.42 0.891566
71 BA3 0.418803 0.894737
72 NAD 0.416667 0.933333
73 50T 0.416667 0.835443
74 B4P 0.415254 0.894737
75 AP5 0.415254 0.894737
76 ADP 0.415254 0.87013
77 4AD 0.414062 0.873418
78 ABM 0.413793 0.846154
79 45A 0.413793 0.846154
80 NAD CJ3 0.41358 0.795455
81 LPA AMP 0.413043 0.821429
82 AMP 0.412281 0.868421
83 A 0.412281 0.868421
84 DKA COA 0.411043 0.741935
85 EO3 COA 0.411043 0.741935
86 DCR COA 0.411043 0.741935
87 X90 COA 0.411043 0.741935
88 PLM COA 0.411043 0.741935
89 DAO COA 0.411043 0.741935
90 MYR COA 0.411043 0.741935
91 PAX 0.410596 0.901235
92 6NA COA 0.409938 0.741935
93 APC MG 0.409836 0.894737
94 CA0 0.408333 0.871795
95 M33 0.408333 0.858974
96 OAD 0.407692 0.871795
97 9X8 0.407692 0.82716
98 KG4 0.404959 0.871795
99 ATP 0.404959 0.87013
100 HEJ 0.404959 0.87013
101 SRP 0.404762 0.860759
102 5FA 0.401639 0.87013
103 AQP 0.401639 0.87013
104 APC 0.401639 0.8375
105 PRX 0.401639 0.825
106 AR6 0.401639 0.87013
107 APR 0.401639 0.87013
108 3OD 0.401515 0.871795
109 8LE 0.4 0.85
110 V2G 0.4 0.829268
111 NAD NDT 0.4 0.714286
112 5AL 0.4 0.883117
113 AT4 0.4 0.8375
114 SON 0.4 0.860759
115 UP5 0.4 0.922078
Similar Ligands (3D)
Ligand no: 1; Ligand: NMN AMP PO4; Similar ligands found: 2
No: Ligand Similarity coefficient
1 NAJ 0.8643
2 NAE 0.8581
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Y1P; Ligand: NMN AMP PO4; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 1y1p.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2C29 NAP 41.2463
2 4R1S NAP 42.73
3 4PVD NDP 46.7836
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