Receptor
PDB id Resolution Class Description Source Keywords
3W1V 2.1 Å EC: 4.2.1.115 CRYSTAL STRUCTURE OF CAPSULAR POLYSACCHARIDE SYNTHESIZING EN FROM STAPHYLOCOCCUS AUREUS IN COMPLEX WITH INIHIBITOR STAPHYLOCOCCUS AUREUS ROSSMANN FOLD SHORT-CHAIN DEHYDROGENASE/REDUCTASE CAPSULARPOLYSACCHARIDE SYNTHESIS OXIDASE EPIMERASE LYASE
Ref.: CRYSTAL STRUCTURE OF THE CAPSULAR POLYSACCHARIDE SYNTHESIZING PROTEIN CAPE OF STAPHYLOCOCCUS AUREUS. BIOSCI.REP. V. 33 463 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:402;
A:401;
B:404;
A:406;
B:407;
A:407;
A:403;
B:401;
A:405;
B:406;
B:403;
A:402;
A:404;
B:405;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
UDZ B:409;
A:409;
Valid;
Valid;
none;
none;
submit data
633.374 C17 H27 N6 O16 P2 CC(=O...
EPE A:408;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
NA B:408;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G5H 1.88 Å EC: 4.2.1.115 CRYSTAL STRUCTURE OF CAPSULAR POLYSACCHARIDE SYNTHESIZING EN FROM STAPHYLOCOCCUS AUREUS IN COMPLEX WITH BY-PRODUCT STAPHYLOCOCCUS AUREUS ROSSMANN FOLD SHORT-CHAIN DEHYDROGENASE/REDUCTASE CAPSULARPOLYSACCHARIDE SYNTHESIS OXIDASE EPIMERASE LYASE
Ref.: DYNAMIC ELEMENTS GOVERN THE CATALYTIC ACTIVITY OF C CAPSULAR POLYSACCHARIDE-SYNTHESIZING ENZYME FROM STAPHYLOCOCCUS AUREUS. FEBS LETT. V. 587 3824 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3W1V - UDZ C17 H27 N6 O16 P2 CC(=O)N[C@....
2 3VVC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4G5H - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3W1V - UDZ C17 H27 N6 O16 P2 CC(=O)N[C@....
2 3VVC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4G5H - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2GN4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 2GN8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 3W1V - UDZ C17 H27 N6 O16 P2 CC(=O)N[C@....
4 3VVC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 4G5H - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UDZ; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 UDZ 1 1
2 UD2 0.8 0.893333
3 UD1 0.8 0.893333
4 HP7 0.733333 0.905405
5 UD4 0.688073 0.881579
6 UD7 0.669725 0.893333
7 MJZ 0.663636 0.881579
8 EPZ 0.637931 0.881579
9 EEB 0.632479 0.87013
10 EPU 0.632479 0.87013
11 GDU 0.615385 0.88
12 GUD 0.615385 0.88
13 UFM 0.615385 0.88
14 UPG 0.615385 0.88
15 UGA 0.601852 0.891892
16 UGB 0.601852 0.891892
17 HWU 0.6 0.846154
18 12V 0.6 0.846154
19 UMA 0.592 0.881579
20 USQ 0.587156 0.776471
21 UDX 0.583333 0.88
22 UPF 0.583333 0.835443
23 UAD 0.583333 0.88
24 UFG 0.583333 0.835443
25 U2F 0.583333 0.835443
26 UDM 0.575221 0.857143
27 UDP 0.571429 0.853333
28 U22 0.564885 0.790698
29 U20 0.564885 0.788235
30 U21 0.564885 0.788235
31 UTP 0.554455 0.853333
32 G3N 0.553571 0.881579
33 4RA 0.550725 0.829268
34 UAG 0.546763 0.860759
35 UNP 0.538462 0.88
36 IUG 0.52459 0.853659
37 UD0 0.521127 0.819277
38 UPP 0.518182 0.855263
39 UPU 0.514019 0.853333
40 660 0.513514 0.844156
41 URM 0.513514 0.844156
42 3UC 0.508621 0.835443
43 UDH 0.504505 0.814815
44 U5P 0.494949 0.84
45 UML 0.493421 0.831325
46 UDP UDP 0.480769 0.851351
47 44P 0.480392 0.820513
48 2KH 0.476636 0.88
49 UDP GAL 0.461538 0.88
50 2QR 0.447552 0.821429
51 Y6W 0.444444 0.8125
52 PMP UD1 0.435374 0.817073
53 UP5 0.435115 0.783133
54 C5G 0.433333 0.858974
55 4TC 0.41791 0.764706
56 2GW 0.40625 0.846154
57 1GW 0.406015 0.814815
58 U U 0.404959 0.866667
59 UAG API 0.404908 0.839506
60 CSV 0.401575 0.802469
61 CSQ 0.401575 0.802469
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G5H; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4g5h.bio1) has 53 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4G5H; Ligand: UD7; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4g5h.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4G5H; Ligand: UD7; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4g5h.bio1) has 78 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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