Receptor
PDB id Resolution Class Description Source Keywords
4CUC 2.2 Å EC: 3.2.1.23 UNRAVELLING THE MULTIPLE FUNCTIONS OF THE ARCHITECTURALLY IN STREPTOCOCCUS PNEUMONIAE BETA-GALACTOSIDASE, BGAA. STREPTOCOCCUS PNEUMONIAE HYDROLASE
Ref.: UNRAVELLING THE MULTIPLE FUNCTIONS OF THE ARCHITECT INTRICATE STREPTOCOCCUS PNEUMONIAE BETA-GALACTOSIDA PLOS PATHOG. V. 10 04364 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1989;
A:1987;
A:1986;
A:1988;
A:1991;
A:1990;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
MPD A:1995;
A:1993;
A:1996;
A:1992;
A:1994;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
NAG GAL B:1;
Valid;
none;
submit data
383.35 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CU7 2.2 Å EC: 3.2.1.23 UNRAVELLING THE MULTIPLE FUNCTIONS OF THE ARCHITECTURALLY INTRICATE STREPTOCOCCUS PNEUMONIAE BETA-GALACTOSIDASE, BGAA STREPTOCOCCUS PNEUMONIAE TIGR4 HYDROLASE
Ref.: UNRAVELLING THE MULTIPLE FUNCTIONS OF THE ARCHITECT INTRICATE STREPTOCOCCUS PNEUMONIAE BETA-GALACTOSIDA PLOS PATHOG. V. 10 04364 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4CU8 Ki = 33.9 uM DGJ C6 H13 N O4 C1[C@@H]([....
2 4CU7 Kd = 26 nM GIF C6 H13 N O3 C1[C@@H]([....
3 4CUC - NAG GAL n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4CU8 Ki = 33.9 uM DGJ C6 H13 N O4 C1[C@@H]([....
2 4CU7 Kd = 26 nM GIF C6 H13 N O3 C1[C@@H]([....
3 4CUC - NAG GAL n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4CU8 Ki = 33.9 uM DGJ C6 H13 N O4 C1[C@@H]([....
2 4CU7 Kd = 26 nM GIF C6 H13 N O3 C1[C@@H]([....
3 4CUC - NAG GAL n/a n/a
4 7CWD - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG GAL; Similar ligands found: 194
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL 1 1
2 NAG GAL GAL 0.847458 1
3 NAG GAL NAG GAL 0.746269 0.9375
4 NAG GAL NAG GAL NAG GAL 0.746269 0.918367
5 NAG G6S 0.723077 0.725806
6 GDL NAG 0.716667 0.9375
7 TVD GAL 0.694915 0.918367
8 NAG GAL BGC GAL 0.691176 1
9 NAG GAL FUC GLA 0.680556 0.978261
10 NAG GAL NAG 0.676471 0.9375
11 NAG NAG NAG NAG NAG NAG 0.671875 0.918367
12 NAG NAG NAG NAG NAG 0.671875 0.918367
13 NAG NAG NAG NAG NAG NAG NAG NAG 0.671875 0.918367
14 NDG NAG NAG NAG NAG 0.671875 0.918367
15 NAG GAL FUC A2G 0.671642 0.978261
16 NAG BMA MAN MAN MAN MAN 0.649351 1
17 A2G GAL 0.639344 1
18 MAN NAG GAL 0.632353 1
19 NAG NAG MAN MAN MAN 0.625 0.9375
20 GAL NAG GAL 0.623188 1
21 NAG GAL UNU 0.608108 0.918367
22 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.60241 1
23 NAG NAG NAG TMX 0.597222 0.775862
24 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.595238 1
25 NAG NAG 0.588235 0.918367
26 NAG FUC GAL 0.585714 0.978261
27 NAG BMA 0.584615 0.897959
28 BGC GAL NGA GAL 0.583333 1
29 NAG BMA MAN MAN NAG GAL NAG GAL 0.581395 0.918367
30 GAL NAG GAL NAG GAL 0.581081 0.9375
31 NAG NAG BMA MAN NAG 0.567901 0.918367
32 NAG NAG BMA 0.567568 0.865385
33 BGC GAL NAG GAL 0.567568 1
34 MGC GAL 0.5625 0.957447
35 SN5 SN5 0.552239 0.803922
36 NDG BMA MAN MAN NAG GAL NAG 0.549451 0.918367
37 BGC GAL NGA 0.549296 1
38 NAG GCS GCS 0.545455 0.918367
39 NAG NAG BMA MAN MAN NAG GAL NAG 0.543478 0.918367
40 NDG BMA MAN MAN NAG MAN MAN 0.543478 0.9375
41 GLC GLC GLC GLC BGC GLC GLC 0.540984 0.733333
42 MAN BMA BMA BMA BMA BMA BMA 0.540984 0.733333
43 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.540984 0.733333
44 BGC GAL GLA NGA GAL 0.538462 1
45 ASG 0.532258 0.66129
46 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.531915 0.9375
47 NAG GAL BEK 0.52381 0.789474
48 BGC GAL NAG 0.52 1
49 NAG 0.517857 0.888889
50 NGA 0.517857 0.888889
51 HSQ 0.517857 0.888889
52 A2G 0.517857 0.888889
53 NDG 0.517857 0.888889
54 BM3 0.517857 0.888889
55 G2F SHG BGC BGC 0.515152 0.673469
56 BGC GAL NAG NAG GAL GAL 0.511628 0.9375
57 BGC GLA GAL 0.508475 0.733333
58 MGL GAL 0.508197 0.73913
59 NDG GAL 0.507463 0.741379
60 A2G GAL NAG 0.506494 0.9375
61 BGC GAL GLA NGA 0.506329 1
62 NAG NAG BMA MAN 0.506024 0.865385
63 BGC GAL GLA 0.5 0.733333
64 NDG NAG 0.5 0.918367
65 BGC FUC GAL NAG GAL 0.494253 0.978261
66 NAG GAL FUC FUC 0.493506 0.957447
67 NDG FUC GAL FUC 0.493506 0.957447
68 LOG GAL 0.492958 0.803571
69 BMA MAN NAG 0.486842 1
70 NOK GAL 0.486111 0.8
71 BGC XGP 0.484848 0.611111
72 8VW 0.482353 0.849057
73 GAL NAG FUC GAL 0.481481 0.978261
74 GPM GLC 0.477612 0.6
75 KPM 0.47619 0.846154
76 GAL GLA 0.47541 0.733333
77 NAG GAL 5N6 0.474747 0.833333
78 A2G MBN GAL 0.474359 0.957447
79 BQZ 0.473684 0.666667
80 NAG GAL SIA 0.473118 0.865385
81 GLC BGC FUC GAL 0.471429 0.755556
82 BGC BGC BGC BGC BGC BGC BGC BGC 0.471429 0.733333
83 A2G NAG 0.471429 0.9375
84 BGC FUC GAL 0.471429 0.755556
85 FUC GAL 0.46875 0.733333
86 A2G SER GAL 0.467532 0.882353
87 NAG GAL FUC 0.467532 0.978261
88 BMA MAN MAN NAG GAL NAG 0.467391 0.9375
89 BGC GAL NAG GAL FUC 0.465909 0.978261
90 MBG A2G 0.464789 0.957447
91 MAN NAG 0.463768 1
92 NAG GCU NAG GCD 0.463158 0.833333
93 GCU BGC 0.462687 0.717391
94 GLC U8V 0.461538 0.76087
95 A2G THR GAL 0.461538 0.882353
96 C4W NAG FUC BMA 0.460674 0.865385
97 MBG GLA 0.459016 0.73913
98 NAG FUC 0.457143 0.956522
99 GLC GAL NAG GAL FUC GLA 0.456522 0.978261
100 GAL A2G MBN 0.455696 0.9375
101 GLC EDO GLC 0.454545 0.702128
102 MAG 0.451613 0.893617
103 2F8 0.451613 0.893617
104 BGC GLC GLC 0.450704 0.733333
105 G2F BGC BGC BGC BGC BGC 0.450704 0.66
106 BGC 5VQ GAL GLA 0.449275 0.708333
107 MAN BMA BMA 0.449275 0.702128
108 BGC GAL NAG GAL FUC FUC 0.445652 0.957447
109 MAN MAN 0.444444 0.695652
110 NAG GAL PKM 0.444444 0.849057
111 NAG GAL NAG GAL SIA 0.444444 0.849057
112 NAG NAG NAG 0.443038 0.849057
113 GAL GC2 0.443038 0.6875
114 NAG NAG NAG NAG 0.443038 0.849057
115 NAG NAG NAG NAG NAG NAG NAG 0.443038 0.849057
116 GLA NAG FUC GAL 0.44186 0.957447
117 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.44 0.733333
118 BMA BMA BMA BMA GLA 0.44 0.733333
119 NAG GAL NGC 0.44 0.865385
120 GLC BGC BGC BGC 0.439394 0.733333
121 BGC BGC BGC BGC BGC BGC BGC 0.439394 0.733333
122 BGC BGC BGC 0.439394 0.733333
123 BGC BGC BGC BGC BGC BGC 0.439394 0.733333
124 BGC BGC BGC BGC BGC 0.439394 0.733333
125 A2G NPO GAL 0.439024 0.714286
126 BGC GAL FUC 0.438356 0.755556
127 GLC GAL BGC FUC 0.438356 0.755556
128 MBG GAL 0.4375 0.73913
129 GAL FUC GAL 0.43662 0.755556
130 NAG BDP 0.432432 0.916667
131 AMU NAG 0.432099 0.9
132 BGC GAL FUC A2G 0.431818 0.978261
133 AHR FUB 0.431034 0.638298
134 RR7 GLC 0.430769 0.702128
135 GLC NBU GAL GLA 0.430556 0.68
136 GAL FUC A2G 0.43038 0.978261
137 BGC GAL FUC GLA 0.43038 0.755556
138 GLC GAL EMB GAL MEC 0.428571 0.75
139 1GN ACY GAL 1GN BGC ACY GAL BGC 0.426966 0.9375
140 GLC GLC GLC GLC GLC 0.426667 0.733333
141 BGC GLC GLC GLC 0.426667 0.733333
142 FRU BGC BGC BGC 0.424658 0.66
143 GAL NAG 0.424658 1
144 GN1 0.424242 0.75
145 NG1 0.424242 0.75
146 NAG NAG BMA BMA 0.423529 0.833333
147 GLC BGC BGC 0.421053 0.73913
148 ABL 0.42029 0.877551
149 MAG GAL FUC FUC 0.419753 0.9375
150 MAG FUC GAL FUC 0.419753 0.9375
151 LMT 0.418919 0.641509
152 UMQ 0.418919 0.641509
153 GAL NGA 0.418919 0.93617
154 LMU 0.418919 0.641509
155 DMU 0.418919 0.641509
156 C4W NAG FUC BMA MAN 0.418367 0.865385
157 MAN IPD MAN 0.41791 0.611111
158 FRU BMA 0.41791 0.64
159 GAL NGA A2G 0.415584 0.9375
160 RZM 0.415385 0.72549
161 Z3Q NGA 0.414634 0.762712
162 MAG SGA FUC 0.413793 0.714286
163 GLA NAG GAL FUC 0.411765 0.978261
164 BMA BMA BMA BMA 0.410959 0.733333
165 MBG NAG 0.410959 0.957447
166 4QY 0.409091 0.732143
167 GAL NAG GAL FUC FUC 0.409091 0.957447
168 16G 0.409091 0.732143
169 BMX 0.409091 0.732143
170 BGC FUC GAL NAG 0.409091 0.978261
171 GLC G6P 0.409091 0.611111
172 XYS GLC GLC 0.407895 0.755556
173 BMX BMX BMX BM3 0.407407 0.789474
174 NAG GAL FUC FUC A2G 0.406593 0.918367
175 NAG FUC GAL FUC A2G 0.406593 0.918367
176 SNG 0.40625 0.816327
177 AMU 0.405797 0.87234
178 MAN MNM 0.405797 0.84
179 MAN MAN MAN GLC 0.405405 0.733333
180 Z4S NAG NAG 0.404762 0.849057
181 ASG GC4 0.404762 0.671875
182 NAG NOJ NAG 0.404762 0.818182
183 NAG NOJ NAG NAG 0.404762 0.803571
184 GLC GAL NAG GAL FUC A2G 0.40404 0.918367
185 NAG NAG BMA MAN MAN MAN MAN 0.403846 0.865385
186 BMA MAN MAN 0.402778 0.733333
187 GLO GLC GLC 0.4 0.73913
188 BGC BGC XYS GAL 0.4 0.702128
189 CJX 0.4 0.784314
190 BGC OXZ BGC 0.4 0.690909
191 G2I 0.4 0.76
192 NBG 0.4 0.888889
193 NAG TA5 FUC 0.4 0.666667
194 G3I 0.4 0.76
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG GAL; Similar ligands found: 33
No: Ligand Similarity coefficient
1 GAL NOK 0.9750
2 GAL NGT 0.9653
3 NGT GAL 0.9607
4 NAG GCD 0.9574
5 NAG GAD 0.9574
6 NAG GC4 0.9567
7 NGA GAL 0.9460
8 4WS GAL 0.9336
9 BGC GAL 0.9334
10 NDG GAD 0.9333
11 GLC GAL 0.9240
12 NGA GCD 0.9206
13 BGC BGC 0.8986
14 NOY BGC 0.8959
15 FRU GAL 0.8956
16 BGC Z9D 0.8916
17 PA1 GCS 0.8915
18 GCS GCS 0.8870
19 GAL GAL 0.8852
20 GLC BGC 0.8850
21 SHG BGC 0.8846
22 IFM BGC 0.8815
23 BGC SGA 0.8766
24 NGA NAG 0.8764
25 BMA GAL 0.8697
26 GAL SO4 GAL 0.8664
27 GRI 0.8601
28 BG0 0.8599
29 MGL SGC 0.8592
30 BMA BGC 0.8585
31 NKH 0.8575
32 GHT 0.8562
33 WAN 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CU7; Ligand: GIF; 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: 4cu7.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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