Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:404;
A:411;
A:406;
A:415;
A:417;
A:409;
A:410;
A:413;
A:414;
A:416;
A:407;
A:405;
A:412;
A:408;
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
46.025 C H2 O2 C(=O)...
NA A:418;
Part of Protein;
none;
submit data
22.99 Na [Na+]
NAP A:401;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
UD7 A:403;
A:402;
Valid;
Valid;
none;
none;
submit data
589.338 C17 H25 N3 O16 P2 C[C@@...
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: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Ligand no: 2; Ligand: UD7; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 UD7 1 1
2 UD1 0.722772 0.971014
3 UD2 0.722772 0.971014
4 F5G 0.711538 1
5 F5P 0.711538 0.985507
6 UD4 0.711538 0.985507
7 HP7 0.708738 0.985294
8 MJZ 0.701923 0.957143
9 EPZ 0.672727 0.985507
10 UDZ 0.669725 0.893333
11 EPU 0.666667 0.943662
12 EEB 0.666667 0.971429
13 UGB 0.637255 0.970588
14 UGA 0.637255 0.970588
15 GDU 0.636364 0.956522
16 GUD 0.636364 0.956522
17 UPG 0.636364 0.956522
18 UFM 0.636364 0.956522
19 UMA 0.621849 0.985507
20 HWU 0.618182 0.916667
21 12V 0.618182 0.916667
22 UAD 0.617647 0.956522
23 UDX 0.617647 0.956522
24 USQ 0.605769 0.835443
25 UPF 0.601942 0.90411
26 UFG 0.601942 0.90411
27 U2F 0.601942 0.90411
28 UDM 0.592593 0.929577
29 U21 0.592 0.871795
30 U20 0.592 0.871795
31 UDP 0.591398 0.927536
32 UTP 0.589474 0.927536
33 G3N 0.584906 0.929577
34 U22 0.579365 0.85
35 UNP 0.571429 0.901408
36 UAG 0.559702 0.931507
37 4RA 0.552239 0.894737
38 IUG 0.551724 0.825
39 URM 0.542857 0.915493
40 660 0.542857 0.915493
41 3UC 0.536364 0.90411
42 UPP 0.533333 0.928571
43 UDH 0.533333 0.831169
44 UD0 0.532847 0.883117
45 UPU 0.529412 0.927536
46 U 0.526882 0.913043
47 U5P 0.526882 0.913043
48 UDP UDP 0.525773 0.898551
49 UML 0.513699 0.871795
50 44P 0.510417 0.888889
51 2KH 0.504951 0.901408
52 2QR 0.467153 0.8375
53 Y6W 0.455357 0.878378
54 PMP UD1 0.450704 0.848101
55 UP5 0.444444 0.844156
56 C5G 0.443478 0.90411
57 U U 0.438596 0.914286
58 4TC 0.426357 0.822785
59 2GW 0.42623 0.916667
60 URI 0.419355 0.826087
61 CXY 0.415254 0.90411
62 UAG API 0.415094 0.87013
63 1GW 0.414062 0.88
64 T46 0.413223 0.905405
65 CSQ 0.409836 0.842105
66 CSV 0.409836 0.842105
67 CJB 0.40625 0.811594
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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