Receptor
PDB id Resolution Class Description Source Keywords
1NYW 1.6 Å EC: 5.1.3.13 THE HIGH RESOLUTION STRUCTURES OF RMLC FROM STREPTOCCUS SUIS COMPLEX WITH DTDP-D-GLUCOSE STREPTOCOCCUS SUIS JELLY ROLL-LIKE STRUCTURE; BETA SHEET ISOMERASE
Ref.: HIGH-RESOLUTION STRUCTURES OF RMLC FROM STREPTOCOCC IN COMPLEX WITH SUBSTRATE ANALOGS LOCATE THE ACTIVE THIS CLASS OF ENZYME STRUCTURE V. 11 715 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAU A:9001;
B:5001;
Valid;
Valid;
none;
none;
submit data
564.329 C16 H26 N2 O16 P2 CC1=C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NYW 1.6 Å EC: 5.1.3.13 THE HIGH RESOLUTION STRUCTURES OF RMLC FROM STREPTOCCUS SUIS COMPLEX WITH DTDP-D-GLUCOSE STREPTOCOCCUS SUIS JELLY ROLL-LIKE STRUCTURE; BETA SHEET ISOMERASE
Ref.: HIGH-RESOLUTION STRUCTURES OF RMLC FROM STREPTOCOCC IN COMPLEX WITH SUBSTRATE ANALOGS LOCATE THE ACTIVE THIS CLASS OF ENZYME STRUCTURE V. 11 715 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1NYW - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
2 1NZC - TDX C15 H24 N2 O15 P2 CC1=CN(C(=....
3 2IXL - TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1NYW - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
2 1NZC - TDX C15 H24 N2 O15 P2 CC1=CN(C(=....
3 2IXL - TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NYW - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
2 1NZC - TDX C15 H24 N2 O15 P2 CC1=CN(C(=....
3 2IXL - TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DAU; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 DAU 1 1
2 1JB 0.788889 0.972973
3 TRH 0.788889 0.972973
4 18T 0.788889 0.972973
5 TDX 0.731183 0.986301
6 0FX 0.71875 0.947368
7 T3Q 0.715789 0.947368
8 T3F 0.715789 0.947368
9 T46 0.708333 0.972973
10 TTP 0.701149 0.932432
11 MMF 0.701031 0.947368
12 TYD 0.694118 0.932432
13 4TG 0.69 0.96
14 QDM 0.686869 0.910256
15 1YF 0.68 0.96
16 FNF 0.68 0.96
17 3R2 0.659794 0.934211
18 3YN 0.646465 0.946667
19 0N2 0.64 0.935065
20 TMP 0.635294 0.918919
21 JHZ 0.631068 0.898734
22 DWN 0.63 0.922078
23 FUH 0.62963 0.947368
24 QUH 0.62963 0.947368
25 TLO 0.618557 0.933333
26 AKM 0.615385 0.9
27 9RC 0.564356 0.821429
28 T5K 0.56 0.86747
29 T4K 0.56 0.86747
30 TTP MG 0.552083 0.905405
31 7SG 0.552 0.855422
32 TQP 0.552 0.855422
33 T5A 0.551724 0.855422
34 TBD 0.536842 0.896104
35 LLT 0.52381 0.863014
36 THM 0.52381 0.863014
37 UFM 0.519608 0.891892
38 UPG 0.519608 0.891892
39 GDU 0.519608 0.891892
40 2GW 0.518182 0.906667
41 UFP 0.5 0.846154
42 0DN 0.494253 0.8
43 AZD 0.490196 0.85
44 1GW 0.487179 0.871795
45 C5G 0.485981 0.846154
46 ATY 0.485149 0.907895
47 T3P 0.483516 0.905405
48 5HU 0.478723 0.932432
49 3DR DT DT DT DT DT 0.469565 0.894737
50 THP 0.46875 0.905405
51 4TA 0.464 0.821429
52 BRU 0.463158 0.846154
53 DUT 0.46 0.891892
54 ATM 0.46 0.8375
55 FDM 0.458333 0.858974
56 NYM 0.458333 0.894737
57 5IU 0.458333 0.846154
58 DUD 0.44898 0.891892
59 GDC 0.448276 0.724138
60 GDD 0.448276 0.724138
61 GKE 0.448276 0.724138
62 TPE 0.446429 0.909091
63 D3T 0.445545 0.906667
64 TXS 0.4375 0.759494
65 BVP 0.431373 0.881579
66 T3S 0.428571 0.782051
67 ADQ 0.428571 0.746988
68 DT ME6 DT 0.427419 0.860759
69 ABT 0.423423 0.829268
70 USQ 0.415929 0.785714
71 AZZ 0.412371 0.772152
72 U2F 0.410714 0.846154
73 UPF 0.410714 0.846154
74 UFG 0.410714 0.846154
75 2DT 0.40625 0.893333
76 ADS THS THS THS 0.406015 0.772727
77 AWU 0.405405 0.891892
78 UD1 0.403361 0.905405
79 UD2 0.403361 0.905405
Similar Ligands (3D)
Ligand no: 1; Ligand: DAU; Similar ligands found: 4
No: Ligand Similarity coefficient
1 GDR 0.9144
2 UGA 0.9090
3 CXY 0.9053
4 UGF 0.8901
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NYW; Ligand: DAU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1nyw.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NYW; Ligand: DAU; 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: 1nyw.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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