Receptor
PDB id Resolution Class Description Source Keywords
3MAN 1.6 Å EC: 3.2.1.78 MANNOHEXAOSE COMPLEX OF THERMOMONOSPORA FUSCA BETA-MANNANASE THERMOBIFIDA FUSCA MANNANASE GLYCOSYL HYDROLASE FAMILY 5 THERMOMONOSPORA FUSCA MANNOHEXAOSE COMPLEX
Ref.: HIGH-RESOLUTION NATIVE AND COMPLEX STRUCTURES OF THERMOSTABLE BETA-MANNANASE FROM THERMOMONOSPORA FUSCA - SUBSTRATE SPECIFICITY IN GLYCOSYL HYDROLASE FAMILY 5. STRUCTURE V. 6 1433 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMA BMA MAN A:401;
Valid;
none;
submit data
522.453 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MAN 1.6 Å EC: 3.2.1.78 MANNOHEXAOSE COMPLEX OF THERMOMONOSPORA FUSCA BETA-MANNANASE THERMOBIFIDA FUSCA MANNANASE GLYCOSYL HYDROLASE FAMILY 5 THERMOMONOSPORA FUSCA MANNOHEXAOSE COMPLEX
Ref.: HIGH-RESOLUTION NATIVE AND COMPLEX STRUCTURES OF THERMOSTABLE BETA-MANNANASE FROM THERMOMONOSPORA FUSCA - SUBSTRATE SPECIFICITY IN GLYCOSYL HYDROLASE FAMILY 5. STRUCTURE V. 6 1433 1998
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3MAN - BMA BMA MAN n/a n/a
2 2MAN - BMA MAN n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3MAN - BMA BMA MAN n/a n/a
2 2MAN - BMA MAN 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 7 families.
1 2WHL - MAN BMA BMA n/a n/a
2 3MAN - BMA BMA MAN n/a n/a
3 2MAN - BMA MAN n/a n/a
4 4Y7E - BMA BMA BMA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BMA BMA MAN; Similar ligands found: 223
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA BMA MAN 1 1
2 MAN MAN 0.886364 0.970588
3 BGC BGC 0.886364 0.970588
4 2M4 0.886364 0.970588
5 MAN MAN BMA 0.730769 0.970588
6 MAN BMA BMA BMA BMA BMA 0.642857 1
7 BMA BMA BMA BMA BMA BMA MAN 0.642857 1
8 MAN MAN MAN GLC 0.633333 0.970588
9 MAN GLC 0.615385 0.970588
10 BGC GAL 0.615385 0.970588
11 GAL BGC 0.615385 0.970588
12 B2G 0.615385 0.970588
13 CBI 0.615385 0.970588
14 MAB 0.615385 0.970588
15 BGC GLC 0.615385 0.970588
16 LAT 0.615385 0.970588
17 BGC BMA 0.615385 0.970588
18 GLC GAL 0.615385 0.970588
19 MAL 0.615385 0.970588
20 CBK 0.615385 0.970588
21 GLA GAL 0.615385 0.970588
22 BMA BMA 0.615385 0.970588
23 GAL GLC 0.615385 0.970588
24 GLC BGC 0.615385 0.970588
25 LB2 0.615385 0.970588
26 LBT 0.615385 0.970588
27 GLA GLA 0.615385 0.970588
28 M3M 0.615385 0.970588
29 BMA GAL 0.615385 0.970588
30 MAL MAL 0.615385 1
31 N9S 0.615385 0.970588
32 FUC GAL 0.6 0.914286
33 BGC BGC BGC 0.589286 0.970588
34 BGC BGC BGC GLC BGC BGC 0.589286 0.970588
35 GLC BGC BGC BGC 0.589286 0.970588
36 BGC BGC BGC BGC BGC 0.589286 0.970588
37 BGC BGC BGC ASO BGC BGC ASO 0.589286 0.970588
38 GLC BGC BGC BGC BGC BGC BGC 0.589286 0.970588
39 BMA MAN MAN 0.576271 0.970588
40 BGC GLC GLC GLC GLC GLC GLC 0.571429 0.970588
41 CTT 0.571429 0.970588
42 CE5 0.571429 0.970588
43 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.571429 0.970588
44 BGC BGC BGC BGC BGC BGC 0.571429 0.970588
45 BGC GLC GLC GLC 0.571429 0.970588
46 MLR 0.571429 0.970588
47 GAL FUC 0.571429 0.914286
48 CE6 0.571429 0.970588
49 BMA MAN BMA 0.571429 0.970588
50 BGC BGC BGC GLC 0.571429 0.970588
51 GLC GLC GLC GLC GLC 0.571429 0.970588
52 MTT 0.571429 0.970588
53 GLA GAL GLC 0.571429 0.970588
54 CTR 0.571429 0.970588
55 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.571429 0.970588
56 GAL GAL GAL 0.571429 0.970588
57 BMA BMA BMA 0.571429 0.970588
58 DXI 0.571429 0.970588
59 GLC BGC BGC BGC BGC BGC 0.571429 0.970588
60 MAN BMA BMA BMA BMA 0.571429 0.970588
61 GLC GLC BGC 0.571429 0.970588
62 GLC GLC BGC GLC GLC GLC GLC 0.571429 0.970588
63 CEY 0.571429 0.970588
64 GLC GAL GAL 0.571429 0.970588
65 BMA BMA BMA BMA BMA BMA 0.571429 0.970588
66 BGC GLC GLC 0.571429 0.970588
67 MAN MAN BMA BMA BMA BMA 0.571429 0.970588
68 GLC GLC GLC GLC GLC GLC GLC GLC 0.571429 0.970588
69 GLC BGC BGC 0.571429 0.970588
70 BGC GLC GLC GLC GLC 0.571429 0.970588
71 CT3 0.571429 0.970588
72 GLC BGC GLC 0.571429 0.970588
73 CEX 0.571429 0.970588
74 GLC GLC GLC GLC GLC GLC GLC 0.571429 0.970588
75 GLC BGC BGC BGC BGC 0.571429 0.970588
76 MAN BMA BMA 0.571429 0.970588
77 CE8 0.571429 0.970588
78 B4G 0.571429 0.970588
79 BMA BMA BMA BMA BMA 0.571429 0.970588
80 MT7 0.571429 0.970588
81 GAL NAG MAN 0.567164 0.717391
82 MAN NAG GAL 0.567164 0.717391
83 BGC BGC GLC 0.559322 0.970588
84 GLA GAL GAL 0.55 0.970588
85 GLA GAL BGC 0.55 0.970588
86 MAN 0.545455 0.823529
87 GAL 0.545455 0.823529
88 GXL 0.545455 0.823529
89 WOO 0.545455 0.823529
90 GIV 0.545455 0.823529
91 BGC 0.545455 0.823529
92 ALL 0.545455 0.823529
93 GLA 0.545455 0.823529
94 BMA 0.545455 0.823529
95 GLC 0.545455 0.823529
96 M6P MAN MAN 0.537313 0.767442
97 GLA MBG 0.537037 0.916667
98 TRE 0.531915 0.970588
99 GLC GLC GLC GLC GLC GLC 0.523077 0.970588
100 BGC BGC BGC BGC BGC BGC BGC BGC 0.515625 0.970588
101 BGC BGC BGC BGC 0.515625 0.970588
102 LAT GLA 0.509091 0.970588
103 GLA EGA 0.508475 0.916667
104 MAN NAG 0.507937 0.717391
105 GLA GLA FUC 0.5 0.942857
106 FUC GAL GLA 0.5 0.942857
107 GAL GAL FUC 0.5 0.942857
108 GLA GAL FUC 0.5 0.942857
109 FUC GLA GLA 0.5 0.942857
110 MAN MAN MAN MAN 0.492537 0.970588
111 MAN MAN BMA MAN 0.492537 0.970588
112 U63 0.491525 0.868421
113 GLA BGC 0.491228 0.970588
114 GLA GLC 0.491228 0.970588
115 BMA GLA 0.491228 0.970588
116 GLA BMA 0.491228 0.970588
117 BGC GLA 0.491228 0.970588
118 MLB 0.491228 0.970588
119 MAN BMA 0.491228 0.970588
120 LAK 0.491228 0.970588
121 GAL GAL 0.491228 0.970588
122 MAN MAN MAN BMA MAN 0.486111 0.970588
123 DR5 0.482759 0.916667
124 RZM 0.482759 0.673913
125 GAL MBG 0.482759 0.916667
126 MMA MAN 0.482759 0.916667
127 MDM 0.482759 0.916667
128 M13 0.482759 0.916667
129 BMA BMA GLA BMA BMA 0.478261 0.970588
130 MAL EDO 0.47541 0.916667
131 MAN MAN MAN 0.474576 0.970588
132 GLC GLC GLC 0.474576 0.970588
133 GLC GLC GLC GLC GLC BGC 0.474576 0.970588
134 BMA MAN 0.474576 0.888889
135 GLC GLC GLC GLC BGC 0.474576 0.970588
136 DOM 0.474576 0.916667
137 GAL A2G 0.46875 0.717391
138 A2G GAL 0.46875 0.717391
139 GAL NGA 0.46875 0.717391
140 FMO 0.467742 0.846154
141 GLC GLC GLC BGC 0.463768 0.970588
142 CGC 0.460317 0.914286
143 NOY BGC 0.459016 0.733333
144 P3M 0.455882 0.75
145 GAL GAL SO4 0.454545 0.6875
146 GAL BGC BGC XYS 0.452055 0.916667
147 GLA MAN ABE 0.450704 0.891892
148 GLC GLC GLC GLC 0.447761 0.970588
149 FUC BGC GAL 0.447761 0.942857
150 GAL NDG 0.446154 0.717391
151 NDG GAL 0.446154 0.717391
152 NLC 0.446154 0.717391
153 GLA GAL BGC 5VQ 0.446154 0.868421
154 NOJ GLC 0.444444 0.711111
155 GAL NGA A2G 0.442857 0.693878
156 MAN BMA MAN MAN MAN 0.442857 0.970588
157 M5S 0.442857 0.970588
158 MVP 0.4375 0.717391
159 ABL 0.4375 0.6875
160 BMA FRU 0.435484 0.820513
161 FRU GAL 0.435484 0.820513
162 5QP 0.435484 0.861111
163 GLC GLC XYP 0.434783 0.970588
164 GLC GAL FUC 0.434783 0.942857
165 FUC GAL GLC 0.434783 0.942857
166 BGC GAL FUC 0.434783 0.942857
167 LAT FUC 0.434783 0.942857
168 FUC LAT 0.434783 0.942857
169 T6P 0.433333 0.75
170 AMG 0.431373 0.833333
171 MMA 0.431373 0.833333
172 MBG 0.431373 0.833333
173 GYP 0.431373 0.833333
174 GAL NAG GAL BGC 0.428571 0.717391
175 BGC OXZ 0.428571 0.653061
176 BMA IFM 0.428571 0.727273
177 BGC GAL NAG GAL 0.428571 0.717391
178 IFM BMA 0.428571 0.727273
179 9MR 0.428571 0.727273
180 MAN MNM 0.428571 0.733333
181 IFM BGC 0.428571 0.727273
182 LAT NAG GAL 0.428571 0.717391
183 MAN MAN MAN BMA MAN MAN MAN 0.426829 0.916667
184 BGC GLA GAL FUC 0.426667 0.942857
185 G2F BGC BGC BGC BGC BGC 0.426471 0.846154
186 GLA GAL GLC NBU 0.426471 0.825
187 NAG GAL GAL NAG GAL 0.423077 0.673469
188 GLC DMJ 0.421875 0.711111
189 GLC GAL NAG GAL 0.417722 0.717391
190 GAL BGC NAG GAL 0.415584 0.717391
191 GLC BGC BGC BGC XYS BGC XYS XYS 0.414634 0.944444
192 DMU 0.414286 0.767442
193 LMT 0.414286 0.767442
194 UMQ 0.414286 0.767442
195 LMU 0.414286 0.767442
196 MAN DGO 0.412698 0.888889
197 MAN BMA NAG 0.410959 0.717391
198 GLA GAL NAG 0.410959 0.717391
199 NAG GAL GAL 0.410959 0.717391
200 GLC GLC BGC XYS BGC XYS 0.410256 0.916667
201 SOR GLC GLC 0.408451 0.942857
202 GAL NGA GLA BGC GAL 0.407407 0.717391
203 AHR AHR AHR 0.40678 0.833333
204 FUB AHR AHR 0.40678 0.833333
205 MAN MMA MAN 0.405797 0.916667
206 NAG BMA 0.405797 0.64
207 2GS 0.403846 0.833333
208 FUB AHR 0.403509 0.833333
209 AHR AHR 0.403509 0.833333
210 MAN 7D1 0.403226 0.864865
211 GAL MGC 0.402985 0.6875
212 8VZ 0.402985 0.66
213 BGC BGC G2F SHG 0.402597 0.871795
214 OPM MAN MAN 0.4 0.785714
215 AHR 0.4 0.722222
216 RIB 0.4 0.722222
217 FUB 0.4 0.722222
218 32O 0.4 0.722222
219 BGC BGC BGC XYS GAL 0.4 0.916667
220 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.4 0.916667
221 BGC BGC BGC XYS BGC BGC 0.4 0.916667
222 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.4 0.916667
223 Z6J 0.4 0.722222
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MAN; Ligand: BMA BMA MAN; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 3man.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5OO5 UUA 0.01254 0.41682 None
2 4X7G 3Y8 0.0483 0.40199 1.19522
3 1DL5 SAH 0.0312 0.41149 1.65563
4 4UTW RFW 0.015 0.41495 1.74672
5 1FL2 FAD 0.03706 0.41824 1.98676
6 2NNQ T4B 0.03969 0.40668 2.29008
7 3QVP FAD 0.03737 0.41805 2.98013
8 3ABA FLI 0.02645 0.41568 2.98013
9 3D5Z FUB AHR AHR 0.01141 0.41331 2.98013
10 3OOI SAM 0.03319 0.40315 3.01724
11 2RAB FAD 0.02938 0.42604 3.31126
12 2RAB NAD 0.04699 0.42604 3.31126
13 3KJS NAP 0.04039 0.40734 3.64238
14 5GLN XYP XYP XYP 0.04266 0.40308 3.64238
15 5GLN XYS 0.04266 0.40308 3.64238
16 3OJF NDP 0.03838 0.40638 3.89105
17 4XYM COA 0.03112 0.42412 3.91304
18 4PIO AVI 0.04272 0.40507 4.30464
19 4PIO SAH 0.04445 0.40507 4.30464
20 2QE4 JJ3 0.034 0.41553 4.43548
21 5A0R ACE GLU VAL ASN PRO 0.01236 0.43075 4.54545
22 4MNS 2AX 0.03896 0.41073 5.03145
23 5JE0 SAH 0.01988 0.41438 5.26316
24 5JE0 AZ8 0.01988 0.41438 5.26316
25 3HCN CHD 0.03202 0.42287 5.62914
26 1HV9 UD1 0.008815 0.43587 6.95364
27 5F1X ATP 0.03519 0.4054 7.94702
28 3MQ2 SAH 0.002331 0.4622 12.3853
29 1J3R 6PG 0.01375 0.40678 13.1579
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