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 8 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 5 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 3 families.
1 1Y1P - NMN AMP PO4 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NMN AMP PO4; Similar ligands found: 106
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 PO4 PO4 A A A A PO4 0.605263 0.905405
6 NAJ PZO 0.568182 0.973684
7 N01 0.556391 0.933333
8 DG1 0.554745 0.948052
9 1DG 0.554745 0.948052
10 NZQ 0.553846 0.935897
11 NAJ PYZ 0.551471 0.925
12 NPW 0.546154 0.9125
13 AP0 0.523077 0.923077
14 A2P 0.509091 0.855263
15 ATR 0.508772 0.844156
16 TXP 0.507463 0.875
17 A22 0.504202 0.883117
18 VO4 ADP 0.5 0.883117
19 ADP VO4 0.5 0.883117
20 AR6 AR6 0.5 0.92
21 A2R 0.495798 0.858974
22 ADP PO3 0.495652 0.918919
23 ATP MG 0.495652 0.918919
24 NAP 0.492958 0.921053
25 XNP 0.489051 0.9
26 NA7 0.487805 0.8375
27 ADP MG 0.486726 0.918919
28 ATP A A A 0.480315 0.932432
29 ATP A 0.480315 0.932432
30 ADP ALF 0.478992 0.85
31 ALF ADP 0.478992 0.85
32 25L 0.47619 0.883117
33 ADP BMA 0.475806 0.896104
34 25A 0.47541 0.894737
35 NAX 0.473684 0.924051
36 NA0 0.465753 0.909091
37 80F 0.460993 0.890244
38 NJP 0.460432 0.897436
39 AF3 ADP 3PG 0.459259 0.841463
40 TAP 0.458904 0.8625
41 DAL AMP 0.455285 0.907895
42 6V0 0.451852 0.948052
43 TYR AMP 0.450382 0.897436
44 GAP 0.45 0.896104
45 TXE 0.448529 0.910256
46 AHZ 0.447761 0.821429
47 2AM 0.445455 0.820513
48 COA FLC 0.445205 0.775281
49 MYR AMP 0.44186 0.821429
50 A A 0.4375 0.894737
51 EAD 0.436242 0.924051
52 TDT 0.434286 0.804348
53 P1H 0.434211 0.901235
54 AGS 0.433333 0.82716
55 SAP 0.433333 0.82716
56 ARG AMP 0.432836 0.811765
57 A U 0.431655 0.947368
58 TXD 0.430657 0.886076
59 ODP 0.429577 0.911392
60 A C A C 0.427586 0.923077
61 U A C C 0.427586 0.935065
62 AMP NAD 0.426573 0.933333
63 4TA 0.426573 0.925
64 V3L 0.42623 0.87013
65 A2D 0.426087 0.894737
66 AN2 0.423729 0.858974
67 OVE 0.421053 0.790123
68 Z5A 0.42 0.891566
69 BA3 0.418803 0.894737
70 50T 0.416667 0.835443
71 NAD 0.416667 0.933333
72 ADP 0.415254 0.87013
73 AP5 0.415254 0.894737
74 B4P 0.415254 0.894737
75 4AD 0.414062 0.873418
76 ABM 0.413793 0.846154
77 45A 0.413793 0.846154
78 LPA AMP 0.413043 0.821429
79 AMP 0.412281 0.868421
80 A 0.412281 0.868421
81 PLM COA 0.411043 0.741935
82 COA PLM 0.411043 0.741935
83 PAX 0.410596 0.901235
84 APC MG 0.409836 0.894737
85 M33 0.408333 0.858974
86 CA0 0.408333 0.871795
87 U A A U 0.407895 0.935065
88 9X8 0.407692 0.82716
89 A A A 0.407692 0.883117
90 OAD 0.407692 0.871795
91 HEJ 0.404959 0.87013
92 ATP 0.404959 0.87013
93 KG4 0.404959 0.871795
94 SRP 0.404762 0.860759
95 AQP 0.401639 0.87013
96 APR 0.401639 0.87013
97 PRX 0.401639 0.825
98 5FA 0.401639 0.87013
99 AR6 0.401639 0.87013
100 APC 0.401639 0.8375
101 3OD 0.401515 0.871795
102 8LE 0.4 0.85
103 AT4 0.4 0.8375
104 UP5 0.4 0.922078
105 SON 0.4 0.860759
106 5AL 0.4 0.883117
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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