Receptor
PDB id Resolution Class Description Source Keywords
1nzc 1.8 Å EC: 5.1.3.13 THE HIGH RESOLUTION STRUCTURES OF RMLC FROM STREPTOCOCCUS SUIS IN COMPLEX WITH DTDP-D-XYLOSE STREPTOCOCCUS SUIS JELLY ROLL-LIKE STRUCTURE; BETA SHEET ISOMERASE
Ref.: HIGH-RESOLUTION STRUCTURES OF RMLC FROM STREPTOCOCCUS SUIS IN COMPLEX WITH SUBSTRATE ANALOGS LOCATE THE ACTIVE SITE OF 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
NI B:9603;
C:9602;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
58.693 Ni [Ni+2...
TDX A:9002;
B:9001;
C:9003;
D:9004;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
534.303 C15 H24 N2 O15 P2 CC1=C...
View in 3D viewer
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: TDX; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 TDX 1 1
2 1JB 0.73913 0.986301
3 18T 0.73913 0.986301
4 TRH 0.73913 0.986301
5 DAU 0.731183 0.986301
6 0FX 0.708333 0.96
7 T3Q 0.705263 0.96
8 T3F 0.705263 0.96
9 T46 0.697917 0.986301
10 MMF 0.690722 0.96
11 TTP 0.689655 0.945205
12 TYD 0.682353 0.945205
13 4TG 0.68 0.972973
14 QDM 0.676768 0.922078
15 1YF 0.67 0.972973
16 FNF 0.67 0.972973
17 3R2 0.666667 0.946667
18 0N2 0.646465 0.947368
19 3YN 0.636364 0.959459
20 DWN 0.636364 0.934211
21 TLO 0.625 0.945946
22 TMP 0.623529 0.931507
23 AKM 0.621359 0.911392
24 FUH 0.62037 0.96
25 QUH 0.62037 0.96
26 JHZ 0.605769 0.910256
27 9RC 0.585859 0.831325
28 TTP MG 0.574468 0.917808
29 T4K 0.539683 0.878049
30 T5K 0.539683 0.878049
31 UAD 0.539216 0.90411
32 UDX 0.539216 0.90411
33 7SG 0.531746 0.865854
34 TQP 0.531746 0.865854
35 TBD 0.526316 0.907895
36 T5A 0.516949 0.865854
37 0DN 0.5 0.810811
38 CXY 0.5 0.857143
39 LLT 0.494118 0.849315
40 THM 0.494118 0.849315
41 UFP 0.48913 0.857143
42 AZD 0.480392 0.860759
43 ATY 0.475248 0.92
44 3DR DT DT DT DT DT 0.473684 0.906667
45 5IU 0.463158 0.857143
46 THP 0.458333 0.917808
47 T3P 0.456522 0.891892
48 BRU 0.452632 0.857143
49 5HU 0.452632 0.918919
50 TPE 0.45045 0.921053
51 D3T 0.45 0.918919
52 ATM 0.45 0.848101
53 FDM 0.447917 0.87013
54 NYM 0.447917 0.906667
55 4TA 0.444444 0.831325
56 TXS 0.442105 0.769231
57 BVP 0.435644 0.893333
58 DUT 0.435644 0.90411
59 T3S 0.43299 0.792208
60 DT ME6 DT 0.430894 0.871795
61 G3N 0.428571 0.905405
62 DUD 0.424242 0.90411
63 ABT 0.414414 0.839506
64 2DT 0.410526 0.905405
Similar Ligands (3D)
Ligand no: 1; Ligand: TDX; Similar ligands found: 5
No: Ligand Similarity coefficient
1 UPG 0.9223
2 GDD 0.9085
3 GDR 0.8950
4 UGA 0.8665
5 UD1 0.8645
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
APoc FAQ
Feedback