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: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 UDZ 1 1
2 UD1 0.8 0.893333
3 UD2 0.8 0.893333
4 HP7 0.733333 0.905405
5 F5P 0.688073 0.881579
6 F5G 0.688073 0.893333
7 UD4 0.688073 0.881579
8 UD7 0.669725 0.893333
9 MJZ 0.663636 0.881579
10 EPZ 0.637931 0.881579
11 EEB 0.632479 0.87013
12 EPU 0.632479 0.87013
13 GUD 0.615385 0.88
14 UPG 0.615385 0.88
15 UFM 0.615385 0.88
16 GDU 0.615385 0.88
17 UGA 0.601852 0.891892
18 UGB 0.601852 0.891892
19 12V 0.6 0.846154
20 HWU 0.6 0.846154
21 UMA 0.592 0.881579
22 USQ 0.587156 0.776471
23 U2F 0.583333 0.835443
24 UFG 0.583333 0.835443
25 UDX 0.583333 0.88
26 UPF 0.583333 0.835443
27 UAD 0.583333 0.88
28 UDM 0.575221 0.857143
29 UDP 0.571429 0.853333
30 U20 0.564885 0.788235
31 U22 0.564885 0.790698
32 U21 0.564885 0.788235
33 UTP 0.554455 0.853333
34 G3N 0.553571 0.881579
35 4RA 0.550725 0.829268
36 UAG 0.546763 0.860759
37 UNP 0.538462 0.88
38 IUG 0.52459 0.853659
39 UD0 0.521127 0.819277
40 UPP 0.518182 0.855263
41 UPU 0.514019 0.853333
42 660 0.513514 0.844156
43 URM 0.513514 0.844156
44 3UC 0.508621 0.835443
45 UDH 0.504505 0.814815
46 U5P 0.494949 0.84
47 U 0.494949 0.84
48 UML 0.493421 0.831325
49 UDP UDP 0.480769 0.851351
50 44P 0.480392 0.820513
51 2KH 0.476636 0.88
52 2QR 0.447552 0.821429
53 Y6W 0.444444 0.8125
54 UP5 0.435115 0.783133
55 C5G 0.433333 0.858974
56 PMP UD1 0.432432 0.809524
57 4TC 0.41791 0.764706
58 UAG API 0.408537 0.829268
59 2GW 0.40625 0.846154
60 1GW 0.406015 0.814815
61 U U 0.404959 0.866667
62 CSQ 0.401575 0.802469
63 CSV 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 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: 4g5h.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4G5H; Ligand: NAP; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4g5h.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 1W8D NAP 3.31126
Pocket No.: 3; Query (leader) PDB : 4G5H; Ligand: NAP; Similar sites found with APoc: 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 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4G5H; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4g5h.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4G5H; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4g5h.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4G5H; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4g5h.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4G5H; Ligand: UD7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4g5h.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4G5H; Ligand: UD7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4g5h.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4G5H; Ligand: UD7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4g5h.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4G5H; Ligand: UD7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4g5h.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4G5H; Ligand: UD7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4g5h.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4G5H; Ligand: UD7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4g5h.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 4G5H; Ligand: UD7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 4g5h.bio1) has 78 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 4G5H; Ligand: UD7; Similar sites found with APoc: 1
This union binding pocket(no: 14) in the query (biounit: 4g5h.bio1) has 78 residues
No: Leader PDB Ligand Sequence Similarity
1 1W8D NAP 3.31126
Pocket No.: 15; Query (leader) PDB : 4G5H; Ligand: UD7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 4g5h.bio1) has 78 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 4G5H; Ligand: UD7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 4g5h.bio1) has 78 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 4G5H; Ligand: UD7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 4g5h.bio1) has 78 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 4G5H; Ligand: UD7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 4g5h.bio1) has 78 residues
No: Leader PDB Ligand Sequence Similarity
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