Receptor
PDB id Resolution Class Description Source Keywords
4CUB 2.1 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
GAL NAG A:2651;
B:2651;
Valid;
Valid;
none;
none;
Kd = 251 uM
383.35 n/a O=C(N...
EDO A:2649;
A:2648;
A:2650;
B:2649;
B:2646;
B:2650;
A:2647;
A:2646;
B:2647;
B:2648;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CA A:2645;
B:2645;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CUB 2.1 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
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4CUB Kd = 251 uM GAL NAG n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4CUB Kd = 251 uM GAL NAG n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4CUB Kd = 251 uM GAL NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL NAG; Similar ligands found: 173
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NAG 1 1
2 NGA GAL 1 1
3 NAG GAL 1 1
4 NAG NGA 0.693548 0.9375
5 NAG MBG 0.693548 0.957447
6 NAG A2G 0.693548 0.9375
7 MAN NAG 0.66129 1
8 NAG GAL BGC 0.657143 1
9 NAG GAL GAL NAG GAL 0.652778 0.9375
10 CBS 0.640625 0.9375
11 CBS CBS 0.640625 0.9375
12 NAG NDG 0.640625 0.9375
13 NAG GDL 0.640625 0.9375
14 NGA GLA GAL BGC 0.635135 1
15 NAG GAL NAG 0.633803 0.9375
16 NAG MAN MAN MAN NAG 0.631579 0.9375
17 NGA GAL BGC 0.623188 1
18 FUC BGC GAL NAG 0.615385 0.978261
19 MBG A2G 0.606061 0.957447
20 A2G MBG 0.606061 0.957447
21 NAG NAG NAG NAG 0.602941 0.918367
22 NAG NAG NDG 0.602941 0.918367
23 NAG NAG 0.602941 0.846154
24 NAG NAG NAG NAG NDG NAG 0.602941 0.918367
25 NAG NAG NAG NAG NAG NAG 0.602941 0.918367
26 NAG NAG NAG NAG NDG 0.602941 0.918367
27 NDG NAG NAG NAG 0.602941 0.918367
28 NDG NAG NAG NDG NAG 0.602941 0.918367
29 NAG NAG NAG NDG 0.602941 0.918367
30 NAG NAG NAG NAG NAG NAG NAG NAG 0.602941 0.918367
31 NDG NAG NAG 0.602941 0.918367
32 NDG NAG NAG NDG 0.602941 0.918367
33 CTO 0.602941 0.918367
34 NAG NAG NAG NAG NAG 0.602941 0.918367
35 NAG NAG NAG 0.602941 0.918367
36 FUC GLA A2G 0.597222 0.978261
37 A2G GLA FUC 0.597222 0.978261
38 FUC GAL A2G 0.597222 0.978261
39 A2G GAL FUC 0.597222 0.978261
40 NGA GAL FUC 0.597222 0.978261
41 FUC GL0 A2G 0.597222 0.978261
42 NDG NAG 0.597015 0.918367
43 NAG MAN MMA 0.583333 0.957447
44 3QL 0.577465 0.865385
45 MAN MAN NAG 0.567568 0.957447
46 GAL NAG GAL FUC 0.564103 0.978261
47 GLA NAG GAL FUC 0.564103 0.978261
48 NAG MAN BMA 0.56 1
49 NAG MAN MAN 0.56 1
50 LB2 0.559322 0.733333
51 MAG 0.559322 0.893617
52 2F8 0.559322 0.893617
53 M3M 0.559322 0.733333
54 MAN GLC 0.559322 0.733333
55 BGC FUC GAL FUC A2G 0.548781 0.957447
56 GLC FUC GAL FUC A2G 0.548781 0.957447
57 FUC GAL NAG GAL FUC 0.536585 0.957447
58 AH0 NAG 0.532468 0.833333
59 NAG AMU 0.532468 0.9
60 NAG MUB 0.532468 0.9
61 NAG NGO 0.527027 0.865385
62 GN1 0.52381 0.75
63 NG1 0.52381 0.75
64 GLC GAL NAG GAL 0.518987 1
65 BGC BGC BGC GLC BGC BGC 0.515625 0.733333
66 BGC BGC BGC ASO BGC BGC ASO 0.515625 0.733333
67 BGC BGC BGC 0.515625 0.733333
68 GLC BGC BGC BGC BGC BGC BGC 0.515625 0.733333
69 BGC BGC BGC BGC BGC 0.515625 0.733333
70 GLC BGC BGC BGC 0.515625 0.733333
71 NAG NAG NAG NAG NAG NAG NAG 0.512195 0.833333
72 NAG BDP NAG BDP NAG BDP NAG 0.511905 0.9
73 NAG GCU NAG GCU NAG GCU 5AX 0.511905 0.9
74 3YW 0.507463 0.913043
75 MA8 0.507042 0.843137
76 NAG NM9 0.506494 0.882353
77 NAG GAL GAL NAG 0.506329 0.9375
78 GAL NAG GAL NAG GAL NAG 0.506329 0.918367
79 A2G GAL BGC FUC 0.505882 0.978261
80 NAG GAL 2NA 0.505495 0.882353
81 GAL NGA 0.5 1
82 A2G GAL 0.5 1
83 NOJ NAG NAG 0.5 0.833333
84 NOJ NAG NAG NAG 0.5 0.818182
85 NGT NAG 0.5 0.775862
86 GAL A2G 0.5 1
87 GAL NAG GAL BGC 0.493671 1
88 BGC GAL NAG GAL 0.493671 1
89 LAT NAG GAL 0.493671 1
90 GAL NGA A2G 0.493151 0.918367
91 BGC BGC GLC 0.492537 0.733333
92 A2G GAL NAG FUC 0.488372 0.918367
93 GAL NGA GLA BGC GAL 0.487805 1
94 DLD 0.4875 0.775862
95 TNR 0.485714 0.86
96 BMA MAN MAN 0.485294 0.733333
97 GLC GAL NAG GAL FUC A2G 0.484211 0.918367
98 A2G GAL NAG FUC GAL GLC 0.484211 0.918367
99 FUC BGC GAL NAG GAL 0.483146 0.978261
100 NAG MAN GAL MAN MAN NAG GAL 0.483146 0.9375
101 NAG AH0 0.481928 0.833333
102 LEC NGA 0.481928 0.703125
103 FUC GAL NAG A2G FUC 0.477273 0.918367
104 NAG GAL FUC FUC A2G 0.477273 0.918367
105 HSQ 0.474576 0.888889
106 NAG 0.474576 0.888889
107 NDG 0.474576 0.888889
108 A2G 0.474576 0.888889
109 BM3 0.474576 0.888889
110 NGA 0.474576 0.888889
111 SN5 SN5 0.472222 0.803922
112 GAL NAG MAN 0.467532 1
113 MAN NAG GAL 0.467532 1
114 P3M 0.465753 0.6
115 GYU 0.464789 0.767857
116 NAG NAG NGT 0.464286 0.762712
117 6Y2 0.464286 0.703125
118 GAL NAG GAL 0.4625 0.957447
119 NAG GAL GAL 0.460526 1
120 GLA GAL NAG 0.460526 1
121 MAN BMA NAG 0.460526 1
122 SIA GAL NGA 0.458333 0.865385
123 NDG GAL 0.457143 1
124 NLC 0.457143 1
125 GAL NDG 0.457143 1
126 WZ5 0.455556 0.957447
127 BGA 0.449438 0.818182
128 NAG AMU NAG AMV 0.448276 0.882353
129 MMA MAN NAG MAN NAG NAG 0.448276 0.9
130 NAG BMA NAG MAN MAN NAG NAG 0.447917 0.918367
131 CTO TMX 0.444444 0.775862
132 TCG 0.444444 0.775862
133 NAG NAG BMA MAN 0.443182 0.865385
134 3PV 0.443182 0.9
135 NAG NDG BMA 0.439024 0.865385
136 NAG NAG BMA 0.439024 0.865385
137 GAL NAG SIA GAL 0.438095 0.849057
138 SIA GAL NAG GAL 0.438095 0.849057
139 GAL MGC 0.43662 0.957447
140 AO3 0.433333 0.692308
141 NAG MAN BMA NDG MAN NAG GAL 0.43 0.918367
142 CGC 0.428571 0.733333
143 6ZC 0.428571 0.68254
144 LEC 0.428571 0.68254
145 SIA NAG GAL GAL 0.427184 0.849057
146 M5G 0.425743 0.9375
147 57S 0.425 0.741379
148 FUC NAG 0.424658 0.956522
149 FUC GAL NAG GAL BGC 0.423913 0.978261
150 GUM 0.423913 0.803571
151 NAG GAL FUC 0.419753 0.978261
152 DR3 0.419753 0.978261
153 NAA NAA AMI 0.419355 0.661765
154 NAG BMA 0.418919 0.897959
155 NAG NAG BMA MAN NAG 0.418367 0.849057
156 GYT 0.417722 0.762712
157 1GN ACY GAL ACY 1GN BGC GAL BGC 0.417582 0.9375
158 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.417582 0.9375
159 NAG NAG BMA MAN MAN NAG NAG 0.417476 0.849057
160 8VZ 0.416667 0.918367
161 SNG 0.415385 0.816327
162 UMG 0.414894 0.803571
163 AMU 0.414286 0.87234
164 NAG MU2 0.41 0.818182
165 ALA NAG AH0 DAL 0.408163 0.818182
166 NAG GDL PHJ 0.40625 0.737705
167 MAN MAN NAG MAN NAG 0.404255 0.9375
168 NAG NAG BMA MAN MAN 0.404255 0.9375
169 NAG BDP 0.402597 0.916667
170 GLA GAL NAG FUC GAL GLC 0.402062 0.978261
171 NAG AMU ALA DGL 0.401961 0.833333
172 GC4 NAG 0.4 0.916667
173 GLC GLC GLC GLC 0.4 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CUB; Ligand: GAL NAG; Similar sites found: 75
This union binding pocket(no: 1) in the query (biounit: 4cub.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WN5 MVC 0.003467 0.44518 None
2 3BXF 13P 0.007436 0.41992 None
3 3N1S 5GP 0.008055 0.41432 None
4 5C8L GLC 0.02085 0.40371 None
5 5IH1 6BQ 0.04652 0.415 1.63934
6 5IH1 GDP 0.04652 0.415 1.63934
7 3A76 SPD 0.004593 0.41732 1.70455
8 1AKV FMN 0.0124 0.43016 2.04082
9 1LH0 PRP 0.02801 0.40859 2.18579
10 4RNV HBA 0.01381 0.43242 2.73224
11 4EYG VNL 0.01605 0.40865 2.73224
12 3B9O FMN 0.01343 0.40726 2.73224
13 1CJW COT 0.01859 0.42663 3.01205
14 9ABP GAL 0.001752 0.45302 3.27869
15 9ABP GLA 0.001752 0.45302 3.27869
16 2X9L BOG 0.0169 0.40914 3.27869
17 2AE2 NAP 0.02608 0.40658 3.27869
18 2AE2 PTO 0.02608 0.40658 3.27869
19 2AJH MET 0.003924 0.40042 3.27869
20 4I4S LAT 0.004473 0.40789 3.42466
21 3PH4 AOS 0.002875 0.43511 3.5503
22 5KLU 6UZ 0.006847 0.41661 3.77358
23 5LUN ARG 0.0006173 0.47522 3.82514
24 4WZH FMN 0.0149 0.42155 3.82514
25 2B4G FMN 0.02433 0.40894 3.82514
26 2CNE DFJ 0.02365 0.40316 3.82514
27 1IDA 0PO 0.02549 0.41182 4.0404
28 3KF3 FRU 0.01327 0.40959 4.37158
29 2FAR DTP 0.01221 0.40408 4.37158
30 4I9A NCN 0.01512 0.44894 4.86111
31 5A0U CHT 0.002767 0.43511 4.91803
32 1NJJ ORX 0.02878 0.40086 4.91803
33 1WN3 HXC 0.03266 0.40741 5.14706
34 4CQ5 TCA 0.03031 0.4065 5.46448
35 5DTK 5F3 0.02147 0.40064 5.46448
36 2W9S NDP 0.02049 0.40976 5.59006
37 3NUG NAD 0.01993 0.40837 5.66802
38 3OIX FMN 0.01876 0.41122 6.01093
39 3T64 DU3 0.02583 0.40047 6.07735
40 4INI AMP 0.008765 0.41617 6.15385
41 3R1V AZB 0.03724 0.40432 6.29921
42 5N0F 7K2 0.01607 0.40331 6.55738
43 4Q0L V14 0.03265 0.4011 6.55738
44 3UDZ ADP 0.02166 0.40057 6.55738
45 1XKV ATP 0.01594 0.40013 6.55738
46 5GQF GAL NAG 0.006615 0.41381 7.10383
47 5XDT MB3 0.03786 0.40172 7.10383
48 4Q0K GA3 0.008874 0.42286 7.40741
49 1Q6D GLC GLC 0.009969 0.44106 7.65027
50 1OG1 TAD 0.01538 0.41513 7.65027
51 5CPR SAM 0.03916 0.40913 7.65027
52 2CWH PYC 0.01433 0.43474 8.19672
53 2C42 TPP 0.03662 0.40425 8.19672
54 2C42 PYR 0.03662 0.40425 8.19672
55 2IL4 COA 0.01588 0.41315 8.73786
56 1PKX XMP 0.01575 0.41134 8.74317
57 5C03 AGS 0.01406 0.40956 8.74317
58 5DEP UD1 0.04345 0.40568 8.74317
59 1ELU CSS 0.01151 0.40242 8.74317
60 2Q4H AMP 0.005463 0.44293 9.28962
61 1UR4 B2G 0.01729 0.41162 9.28962
62 4XYM A12 0.03132 0.40507 9.83607
63 5ITZ GDP 0.0275 0.40403 9.83607
64 3RKR NAP 0.03646 0.41733 10.3053
65 2O4N TPV 0.0197 0.40848 11.1111
66 2ANM CDO 0.03757 0.4007 11.1111
67 5FAW CHT 0.002709 0.43675 11.4754
68 2AMT 1AA 0.02845 0.40243 11.9497
69 1OS1 PYR 0.0347 0.40329 12.0219
70 1OS1 ATP 0.03311 0.40329 12.0219
71 1KPG 16A 0.01328 0.41527 13.1148
72 1KPH 10A 0.01838 0.40833 13.1148
73 4NBU CAA 0.006024 0.42029 15.847
74 3CRZ FAD 0.02474 0.41484 17.4863
75 3CRZ NAP 0.03674 0.40319 17.4863
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