-->
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: 168
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL 1 1
2 GAL NAG 1 1
3 GAL NGA A2G 0.881356 0.9375
4 NAG MAN BMA 0.822581 1
5 NAG NGA 0.693548 0.9375
6 NAG MBG 0.693548 0.957447
7 NAG A2G 0.693548 0.9375
8 NAG GAL BGC 0.657143 1
9 NAG GAL GAL NAG GAL 0.652778 0.9375
10 NGA GAL 0.646154 0.93617
11 NAG GDL 0.640625 0.9375
12 NDG NAG 0.640625 0.9375
13 CBS 0.640625 0.9375
14 CBS CBS 0.640625 0.9375
15 NGA GLA GAL BGC 0.635135 1
16 NAG GAL NAG 0.633803 0.9375
17 NAG MAN MAN MAN NAG 0.631579 0.9375
18 NGA GAL BGC 0.623188 1
19 FUC BGC GAL NAG 0.615385 0.978261
20 A2G MBG 0.606061 0.957447
21 MBG A2G 0.606061 0.957447
22 NDG NAG NAG 0.602941 0.918367
23 NAG NDG 0.602941 0.846154
24 NAG NAG NAG NAG NDG 0.602941 0.918367
25 NDG NAG NAG NAG 0.602941 0.918367
26 NAG NAG NDG NAG 0.602941 0.918367
27 CTO 0.602941 0.918367
28 NAG NAG 0.602941 0.846154
29 NAG NAG NAG NAG NAG 0.602941 0.918367
30 NAG NAG NAG NDG 0.602941 0.918367
31 NAG NAG NDG 0.602941 0.918367
32 NDG NAG NAG NDG 0.602941 0.918367
33 NAG NAG NAG NAG NAG NAG NAG NAG 0.602941 0.918367
34 NAG NAG NAG NAG NAG NAG 0.602941 0.918367
35 A2G GLA FUC 0.597222 0.978261
36 FUC GLA A2G 0.597222 0.978261
37 FUC GAL A2G 0.597222 0.978261
38 A2G GAL FUC 0.597222 0.978261
39 NGA GAL FUC 0.597222 0.978261
40 NAG MAN MMA 0.583333 0.957447
41 3QL 0.577465 0.865385
42 MAN MAN NAG 0.567568 0.957447
43 GLA NAG GAL FUC 0.564103 0.978261
44 GAL NAG GAL FUC 0.564103 0.978261
45 NAG MAN MAN 0.56 1
46 M3M 0.559322 0.733333
47 MAG 0.559322 0.893617
48 2F8 0.559322 0.893617
49 MAN GLC 0.559322 0.733333
50 NGR 0.559322 0.733333
51 LB2 0.559322 0.733333
52 BGC FUC GAL FUC A2G 0.548781 0.957447
53 GLC FUC GAL FUC A2G 0.548781 0.957447
54 NAG NAG NAG NAG 0.546667 0.849057
55 NAG NAG NAG 0.546667 0.849057
56 NAG MAN BMA MAN NAG GAL 0.539326 0.9375
57 FUC GAL NAG GAL FUC 0.536585 0.957447
58 NAG AMU 0.532468 0.9
59 AH0 NAG 0.532468 0.833333
60 NAG MUB 0.532468 0.9
61 NAG MAN 0.528571 0.957447
62 GN1 0.52381 0.75
63 NG1 0.52381 0.75
64 Z4S NAG NAG 0.518987 0.849057
65 LAT NAG GAL 0.518987 1
66 GLC GAL NAG GAL 0.518987 1
67 BMA Z4Y NAG 0.518519 0.978261
68 BGC BGC BGC GLC BGC BGC 0.515625 0.733333
69 GLC BGC BGC BGC BGC BGC BGC 0.515625 0.733333
70 NAG BDP NAG BDP NAG BDP NAG 0.511905 0.9
71 3YW 0.507463 0.913043
72 MA8 0.507042 0.843137
73 NAG NM9 0.506494 0.882353
74 GAL NAG GAL NAG GAL NAG 0.506329 0.918367
75 NAG GAL GAL NAG 0.506329 0.9375
76 A2G GAL BGC FUC 0.505882 0.978261
77 NAG GAL 2NA 0.505495 0.882353
78 NOJ NAG NAG NAG 0.5 0.803571
79 A2G GAL 0.5 1
80 GAL NGA 0.5 1
81 GAL A2G 0.5 1
82 NOJ NAG NAG 0.5 0.818182
83 NGT NAG 0.5 0.775862
84 GAL NAG GAL GLC 0.493671 1
85 BGC GAL NAG GAL 0.493671 1
86 A2G GAL NAG FUC 0.488372 0.918367
87 FUC GAL NAG A2G 0.488372 0.918367
88 GAL NGA GLA BGC GAL 0.487805 1
89 DLD 0.4875 0.775862
90 TNR 0.485714 0.86
91 A2G GAL NAG FUC GAL GLC 0.484211 0.918367
92 GLC GAL NAG GAL FUC A2G 0.484211 0.918367
93 FUC BGC GAL NAG GAL 0.483146 0.978261
94 FHY 0.482353 0.849057
95 NAG AH0 0.481928 0.833333
96 GAL NAG GAL BGC 0.481928 0.957447
97 LEC NGA 0.481928 0.703125
98 BMA MAN MAN MAN 0.478261 0.733333
99 NAG GAL FUC FUC A2G 0.477273 0.918367
100 FUC GAL NAG A2G FUC 0.477273 0.918367
101 NAG A2G GAL 0.475 0.9375
102 NDG 0.474576 0.888889
103 BM3 0.474576 0.888889
104 HSQ 0.474576 0.888889
105 NGA 0.474576 0.888889
106 NAG 0.474576 0.888889
107 A2G 0.474576 0.888889
108 SN5 SN5 0.472222 0.803922
109 GAL NAG MAN 0.467532 1
110 P3M 0.465753 0.6
111 GYU 0.464789 0.767857
112 6Y2 0.464286 0.703125
113 NAG NAG NGT 0.464286 0.762712
114 GAL NAG GAL 0.4625 0.957447
115 GLA GAL NAG 0.460526 1
116 MAN BMA NAG 0.460526 1
117 SIA GAL NGA 0.458333 0.865385
118 NLC 0.457143 1
119 GAL NDG 0.457143 1
120 NDG GAL 0.457143 1
121 WZ5 0.455556 0.957447
122 BGA 0.449438 0.818182
123 MMA MAN NAG MAN NAG NAG 0.448276 0.9
124 NAG AMU NAG AMV 0.448276 0.882353
125 NAG BMA NAG MAN MAN NAG NAG 0.447917 0.918367
126 TCG 0.444444 0.775862
127 3PV 0.443182 0.9
128 NAG NAG BMA MAN 0.443182 0.865385
129 NAG NDG BMA 0.439024 0.865385
130 NAG NAG BMA 0.439024 0.865385
131 GAL NAG SIA GAL 0.438095 0.849057
132 GAL MGC 0.43662 0.957447
133 AO3 0.433333 0.692308
134 NAA NAA AMI 0.433333 0.692308
135 HD4 0.43038 0.741379
136 NAG MAN BMA NDG MAN NAG GAL 0.43 0.918367
137 CGC 0.428571 0.733333
138 6ZC 0.428571 0.68254
139 LEC 0.428571 0.68254
140 SIA NAG GAL GAL 0.427184 0.849057
141 NAG NAG BMA MAN MAN NAG GAL NAG 0.425743 0.918367
142 M5G 0.425743 0.9375
143 57S 0.425 0.741379
144 GLC NAG GAL GAL FUC 0.423913 0.978261
145 GAL GLC NAG GAL FUC 0.423913 0.978261
146 FUC GAL NAG GAL BGC 0.423913 0.978261
147 GUM 0.423913 0.803571
148 ALA NAG AH0 DAL 0.421053 0.818182
149 DR3 0.419753 0.978261
150 NAG BMA 0.418919 0.897959
151 NAG NAG BMA MAN NAG 0.418367 0.849057
152 GYT 0.417722 0.762712
153 1GN ACY GAL ACY 1GN BGC GAL BGC 0.417582 0.9375
154 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.417582 0.9375
155 NAG NAG BMA MAN MAN NAG NAG 0.417476 0.849057
156 8VZ 0.416667 0.918367
157 SNG 0.415385 0.816327
158 UMG 0.414894 0.803571
159 AMU 0.414286 0.87234
160 NAG AMU ALA DGL 0.414141 0.833333
161 MAN BMA MAN 0.410959 0.733333
162 NAG MU2 0.41 0.818182
163 NAG GDL PHJ 0.40625 0.737705
164 NAG NAG BMA MAN MAN 0.404255 0.9375
165 NAG BDP 0.402597 0.916667
166 GLA GAL NAG FUC GAL GLC 0.402062 0.978261
167 GC4 NAG 0.4 0.916667
168 JXD 0.4 0.661765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CUB; Ligand: GAL NAG; Similar sites found with APoc: 166
This union binding pocket(no: 1) in the query (biounit: 4cub.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4WN5 MVC None
2 3HEE R5P None
3 3BXF 13P None
4 3N1S 5GP None
5 5C8L GLC None
6 3GFS FMN None
7 5YZ2 AMP None
8 4Q5M ROC 1.0929
9 5IH1 GDP 1.63934
10 5IH1 6BQ 1.63934
11 2FLI DX5 1.63934
12 3IX9 NDP 1.63934
13 3A76 SPD 1.70455
14 1AKV FMN 2.04082
15 5O42 9JW 2.18579
16 5O42 BGC 2.18579
17 5O42 NAD 2.18579
18 2PS1 PRP 2.18579
19 2G5C NAD 2.18579
20 1LH0 PRP 2.18579
21 3WVR AMP 2.18579
22 3GGO NAI 2.18579
23 4RNV HBA 2.73224
24 5XJ8 NKO 2.73224
25 2TPL HPP 2.73224
26 3EAU PDN 2.73224
27 2E2R 2OH 2.73224
28 4XF6 INS 2.73224
29 4XF6 LIP 2.73224
30 4EYG VNL 2.73224
31 6H3O FAD 2.73224
32 3B9O FMN 2.73224
33 2ZSC BTN 2.83688
34 1CJW COT 3.01205
35 4MA6 28E 3.18471
36 9ABP GAL 3.27869
37 9ABP GLA 3.27869
38 3JDW ORN 3.27869
39 1UPF URF 3.27869
40 2AJH MET 3.27869
41 1U7T TDT 3.27869
42 5NXX 3Q7 3.27869
43 2X9L BOG 3.27869
44 2AE2 PTO 3.27869
45 2AE2 NAP 3.27869
46 5XVG 8FX 3.27869
47 4ZS4 ATP 3.27869
48 2C6Q NDP 3.27869
49 1AL8 FMN 3.27869
50 2H3H BGC 3.27869
51 5HWO HMG 3.27869
52 3PH4 AOS 3.5503
53 5VW2 NAP 3.82514
54 5VW2 FDA 3.82514
55 4WZH FMN 3.82514
56 2NLI LAC 3.82514
57 2NLI FMN 3.82514
58 1TLL FMN 3.82514
59 5LUN ARG 3.82514
60 3UDG TMP 3.82514
61 2CNE DFJ 3.82514
62 5XFV FMN 3.82514
63 1IDA 0PO 4.0404
64 3KV8 FAH 4.31655
65 1T9D PYD 4.37158
66 1T9D P25 4.37158
67 1T9D FAD 4.37158
68 1T9D 1MM 4.37158
69 5Z2L NDP 4.37158
70 5H68 AGS 4.37158
71 2JHP SAH 4.37158
72 4XQC 13D 4.37158
73 4XQC NAD 4.37158
74 3WW2 SF6 4.37158
75 3KF3 FRU 4.37158
76 4I71 AGV 4.37158
77 2FAR DTP 4.37158
78 4KXL 6C6 4.60526
79 4I9A NCN 4.86111
80 3C3N FMN 4.91803
81 5A0U CHT 4.91803
82 2ZBA ZBA 4.91803
83 5J5R 6G1 4.91803
84 5J5R IMP 4.91803
85 4L80 1VU 4.91803
86 5YU3 NAD 4.91803
87 5YU3 PRO 4.91803
88 3EPW JMQ 4.91803
89 4B4D FAD 4.91803
90 1NJJ ORX 4.91803
91 1WN3 HXC 5.14706
92 6HH6 A3R 5.46448
93 4PTZ FMN 5.46448
94 2E3N 6CM 5.46448
95 4CQ5 TCA 5.46448
96 4LZJ 22H 5.46448
97 2EIX FAD 5.46448
98 2W9S NDP 5.59006
99 3QLM PLM 5.64516
100 3NUG NAD 5.66802
101 1JGT APC 6.01093
102 1JGT CMA 6.01093
103 3OIX FMN 6.01093
104 5TUF FAD 6.01093
105 5BO9 CSF 6.01093
106 3T64 DU3 6.07735
107 5FIT AP2 6.12245
108 4INI AMP 6.15385
109 3R1V AZB 6.29921
110 5KKB BMA NAG MAN MAN MAN MAN MAN MAN MAN 6.55738
111 6BYM HC3 6.55738
112 2H1H AFH 6.55738
113 5N0F 7K2 6.55738
114 3UDZ ADP 6.55738
115 1XKV ATP 6.55738
116 1B1C FMN 6.62983
117 5GQF GAL NAG 7.10383
118 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 7.10383
119 3BGD PM6 7.10383
120 3BGD SAH 7.10383
121 5XDT MB3 7.10383
122 1Q6D GLC GLC 7.65027
123 1OG1 TAD 7.65027
124 5CPR SAM 7.65027
125 3VZS NAP 8.19672
126 3VZS CAA 8.19672
127 2CWH PYC 8.19672
128 2C42 TPP 8.19672
129 2C42 PYR 8.19672
130 4NES UDP 8.19672
131 2IL4 COA 8.73786
132 1V59 FAD 8.74317
133 5C03 AGS 8.74317
134 5DEP UD1 8.74317
135 4Y8D 49J 8.74317
136 1ELU CSS 8.74317
137 3WUC GLC GAL 8.75912
138 1WU6 XYP XYP 9.28962
139 1UR4 B2G 9.28962
140 2Q4H AMP 9.28962
141 4FE2 ADP 9.28962
142 5M77 7K2 7K3 9.28962
143 2V92 ATP 9.55414
144 2V92 AMP 9.55414
145 6CI9 NAP 9.83607
146 1FO3 KIF 9.83607
147 4XYM A12 9.83607
148 5ITZ GDP 9.83607
149 3ORF NAD 10.3825
150 1H12 XYP 10.929
151 1H12 XYS 10.929
152 2O4N TPV 11.1111
153 2ANM CDO 11.1111
154 5FAW CHT 11.4754
155 2AMT 1AA 11.9497
156 1YKD CMP 12.0219
157 1OS1 PYR 12.0219
158 1OS1 ATP 12.0219
159 2NVK FAD 12.5683
160 2A8X FAD 13.1148
161 1KPG 16A 13.1148
162 1KPH 10A 13.1148
163 5W19 9TD 15.3005
164 4NBU CAA 15.847
165 3CRZ FAD 17.4863
166 3CRZ NAP 17.4863
APoc FAQ
Feedback