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: 127
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 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Ligand no: 2; Ligand: UD7; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 UD7 1 1
2 UD2 0.722772 0.971014
3 UD1 0.722772 0.971014
4 UD4 0.711538 0.985507
5 HP7 0.708738 0.985294
6 MJZ 0.701923 0.957143
7 EPZ 0.672727 0.985507
8 UDZ 0.669725 0.893333
9 EEB 0.666667 0.971429
10 EPU 0.666667 0.943662
11 UGB 0.637255 0.970588
12 UGA 0.637255 0.970588
13 UPG 0.636364 0.956522
14 UFM 0.636364 0.956522
15 GDU 0.636364 0.956522
16 GUD 0.636364 0.956522
17 UMA 0.621849 0.985507
18 HWU 0.618182 0.916667
19 12V 0.618182 0.916667
20 UAD 0.617647 0.956522
21 UDX 0.617647 0.956522
22 USQ 0.605769 0.835443
23 U2F 0.601942 0.90411
24 UPF 0.601942 0.90411
25 UFG 0.601942 0.90411
26 UDM 0.592593 0.929577
27 U21 0.592 0.871795
28 U20 0.592 0.871795
29 UDP 0.591398 0.927536
30 UTP 0.589474 0.927536
31 G3N 0.584906 0.929577
32 U22 0.579365 0.85
33 UNP 0.571429 0.901408
34 UAG 0.559702 0.931507
35 4RA 0.552239 0.894737
36 IUG 0.551724 0.825
37 URM 0.542857 0.915493
38 660 0.542857 0.915493
39 3UC 0.536364 0.90411
40 UDH 0.533333 0.831169
41 UPP 0.533333 0.928571
42 UD0 0.532847 0.883117
43 UPU 0.529412 0.927536
44 U5P 0.526882 0.913043
45 UDP UDP 0.525773 0.898551
46 UML 0.513699 0.871795
47 44P 0.510417 0.888889
48 2KH 0.504951 0.901408
49 UDP GAL 0.486486 0.928571
50 2QR 0.467153 0.8375
51 Y6W 0.455357 0.878378
52 PMP UD1 0.453901 0.857143
53 UP5 0.444444 0.844156
54 C5G 0.443478 0.90411
55 U U 0.438596 0.914286
56 4TC 0.426357 0.822785
57 2GW 0.42623 0.916667
58 U 0.419355 0.826087
59 URI 0.419355 0.826087
60 CXY 0.415254 0.90411
61 1GW 0.414062 0.88
62 T46 0.413223 0.905405
63 UAG API 0.411392 0.881579
64 CSQ 0.409836 0.842105
65 CSV 0.409836 0.842105
66 CJB 0.40625 0.811594
67 UMA FGA LYS DAL DAL 0.403614 0.858974
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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