Receptor
PDB id Resolution Class Description Source Keywords
2VX6 1.57 Å EC: 3.2.1.- CELLVIBRIO JAPONICUS MANNANASE CJMAN26C GAL1MAN4-BOUND FORM CELLVIBRIO JAPONICUS MANNO- OLIGOSACCHARIDE HYDROLASE GAL1MAN4 CJMAN26C MANNANASE CELLVIBRIO JAPONICUS
Ref.: THE CELLVIBRIO JAPONICUS MANNANASE CJMAN26C DISPLAYS A UNIQUE EXO-MODE OF ACTION THAT IS CONFERRED BY SUBTLE CHANGES TO THE DISTAL REGION OF THE ACTIVE SITE. J.BIOL.CHEM. V. 283 34403 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMA BMA GLA BMA BMA A:1421;
Valid;
none;
submit data
828.72 n/a O(C1O...
NA A:1425;
A:1426;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CD5 1.1 Å EC: 3.2.1.- THE STRUCTURE OF GH26 BETA-MANNANASE CJMAN26C FROM CELLVIBRIO JAPONICUS IN COMPLEX WITH MANMIM CELLVIBRIO JAPONICUS HYDROLASE BETA-MANNOSIDASE MANNOSIDASE GLYCOSIDE HYDROLASGH113 CAZY ENZYME-CARBOHYDRATE INTERACTION MANNOSE GLYCINHIBITION QUANTUM MECHANICS BIOCATALYSIS CONFORMATION
Ref.: COMBINED INHIBITOR FREE-ENERGY LANDSCAPE AND STRUCT ANALYSIS REPORTS ON THE MANNOSIDASE CONFORMATIONAL COORDINATE. ANGEW.CHEM.INT.ED.ENGL. V. 53 1087 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2VX7 - MAB C12 H22 O11 C([C@@H]1[....
2 2VX6 - BMA BMA GLA BMA BMA n/a n/a
3 2VX5 - BMA C6 H12 O6 C([C@@H]1[....
4 4CD4 Ki = 263 nM BMA IFM n/a n/a
5 4CD5 Ki = 194 nM BMA MVL n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2VX7 - MAB C12 H22 O11 C([C@@H]1[....
2 2VX6 - BMA BMA GLA BMA BMA n/a n/a
3 2VX5 - BMA C6 H12 O6 C([C@@H]1[....
4 4CD4 Ki = 263 nM BMA IFM n/a n/a
5 4CD5 Ki = 194 nM BMA MVL n/a n/a
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1ODZ - MAN BMA n/a n/a
2 1GVY - NIN MBF BMA BMA n/a n/a
3 1GW1 - NIN MBF BMA BMA n/a n/a
4 2WHM - MAN BMA n/a n/a
5 2VX7 - MAB C12 H22 O11 C([C@@H]1[....
6 2VX6 - BMA BMA GLA BMA BMA n/a n/a
7 2VX5 - BMA C6 H12 O6 C([C@@H]1[....
8 4CD4 Ki = 263 nM BMA IFM n/a n/a
9 4CD5 Ki = 194 nM BMA MVL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BMA BMA GLA BMA BMA; Similar ligands found: 245
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA BMA GLA BMA BMA 1 1
2 GLC GLC GLC BGC 0.825397 1
3 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.758621 1
4 CE8 0.758621 1
5 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.758621 1
6 BGC GLC GLC GLC GLC GLC GLC 0.758621 1
7 BMA MAN BMA 0.758621 1
8 MTT 0.758621 1
9 BMA BMA BMA BMA BMA BMA 0.758621 1
10 GLC BGC BGC BGC BGC 0.758621 1
11 BGC BGC BGC BGC BGC BGC 0.758621 1
12 CE6 0.758621 1
13 GLA GAL GLC 0.758621 1
14 MAN BMA BMA 0.758621 1
15 BGC GLC GLC GLC 0.758621 1
16 BGC BGC BGC GLC 0.758621 1
17 GLC BGC GLC 0.758621 1
18 CE5 0.758621 1
19 GAL GAL GAL 0.758621 1
20 CT3 0.758621 1
21 GLC GLC BGC GLC GLC GLC GLC 0.758621 1
22 GLC GLC BGC 0.758621 1
23 MT7 0.758621 1
24 GLC BGC BGC BGC BGC BGC 0.758621 1
25 CEX 0.758621 1
26 BMA BMA BMA BMA BMA 0.758621 1
27 MAN BMA BMA BMA BMA 0.758621 1
28 GLC GAL GAL 0.758621 1
29 B4G 0.758621 1
30 MAN MAN BMA BMA BMA BMA 0.758621 1
31 GLC GLC GLC GLC GLC GLC GLC 0.758621 1
32 BGC GLC GLC GLC GLC 0.758621 1
33 BGC GLC GLC 0.758621 1
34 DXI 0.758621 1
35 MLR 0.758621 1
36 CTT 0.758621 1
37 CTR 0.758621 1
38 GLC GLC GLC GLC GLC GLC GLC GLC 0.758621 1
39 BMA BMA BMA 0.758621 1
40 GLC GLC GLC GLC GLC 0.758621 1
41 GLC BGC BGC 0.758621 1
42 CEY 0.758621 1
43 MAN BMA BMA BMA BMA BMA 0.737705 0.970588
44 BMA BMA BMA BMA BMA BMA MAN 0.737705 0.970588
45 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.726027 0.942857
46 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.726027 0.942857
47 BGC BGC BGC XYS BGC BGC 0.726027 0.942857
48 GLC GLC GLC GLC GLC GLC 0.712121 1
49 GLC GLC BGC XYS BGC XYS 0.69863 0.942857
50 BMA GAL 0.689655 1
51 CBK 0.689655 1
52 GLA GLA 0.689655 1
53 BMA BMA 0.689655 1
54 MAL MAL 0.689655 0.970588
55 GLC GAL 0.689655 1
56 N9S 0.689655 1
57 GAL GLC 0.689655 1
58 BGC GAL 0.689655 1
59 MAB 0.689655 1
60 CBI 0.689655 1
61 MAL 0.689655 1
62 LBT 0.689655 1
63 LAT 0.689655 1
64 GAL BGC 0.689655 1
65 BGC BMA 0.689655 1
66 B2G 0.689655 1
67 GLC BGC 0.689655 1
68 BGC GLC 0.689655 1
69 GLA GAL 0.689655 1
70 BGC BGC BGC XYS GAL 0.68 0.942857
71 BGC BGC BGC BGC BGC BGC BGC BGC 0.656716 1
72 BGC BGC BGC BGC 0.656716 1
73 GLC BGC BGC BGC XYS BGC XYS XYS 0.625 0.916667
74 BGC BGC BGC XYS BGC XYS XYS 0.623377 0.942857
75 BGC BGC XYS BGC XYS BGC XYS 0.623377 0.942857
76 GLC BGC BGC XYS BGC XYS XYS 0.623377 0.942857
77 GAL BGC BGC BGC XYS BGC XYS 0.621951 0.942857
78 BGC BGC BGC XYS BGC XYS GAL 0.621951 0.942857
79 GAL BGC NAG GAL 0.597403 0.733333
80 GLA GAL GAL 0.597015 1
81 GLA GAL BGC 0.597015 1
82 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.593023 0.942857
83 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.593023 0.942857
84 GLC BGC BGC XYS BGC XYS XYS GAL 0.593023 0.942857
85 GAL BGC BGC BGC XYS XYS 0.593023 0.942857
86 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.593023 0.942857
87 LAT GLA 0.590164 1
88 BGC BGC XYS BGC 0.584416 0.942857
89 BGC BGC GLC 0.58209 1
90 BMA BMA BMA BMA GLA BMA GLA 0.579545 0.846154
91 GAL BGC BGC XYS 0.578947 0.942857
92 ABD 0.567901 0.75
93 GLA EGA 0.560606 0.942857
94 GLA GLC 0.546875 1
95 GAL GAL 0.546875 1
96 GLA BMA 0.546875 1
97 GLA BGC 0.546875 1
98 MAN BMA 0.546875 1
99 LAK 0.546875 1
100 BMA GLA 0.546875 1
101 BGC GLA 0.546875 1
102 MLB 0.546875 1
103 GLA GAL BGC 5VQ 0.542857 0.891892
104 GLC GLC GLC GLC 0.541667 1
105 MAN MAN MAN MAN 0.540541 1
106 MAN MAN BMA MAN 0.540541 1
107 MAN BMA MAN MAN MAN 0.533333 1
108 M5S 0.533333 1
109 NGA GAL BGC 0.532468 0.733333
110 GLC GLC GLC GLC GLC BGC 0.530303 1
111 GLC GLC GLC 0.530303 1
112 MAN MAN MAN 0.530303 1
113 GLC GLC GLC GLC BGC 0.530303 1
114 MAL EDO 0.529412 0.942857
115 GAL NGA GLA BGC GAL 0.52381 0.733333
116 GLA GAL GLC NBU 0.520548 0.846154
117 MMA MAN 0.515152 0.942857
118 DR5 0.515152 0.942857
119 GLC GLC XYP 0.506667 1
120 GLC GLC G6D ACI GLC GLC GLC 0.5 0.785714
121 G2F BGC BGC BGC BGC BGC 0.5 0.868421
122 NGA GLA GAL BGC 0.494118 0.733333
123 GLC GAL NAG GAL 0.482353 0.733333
124 MAN MMA MAN 0.48 0.942857
125 GLC GLC ACI G6D GLC GLC 0.478723 0.733333
126 AAO 0.478723 0.733333
127 GLC GLC AGL HMC GLC 0.478723 0.733333
128 ACR GLC GLC GLC 0.478723 0.733333
129 GLC GLC DAF BGC 0.478723 0.733333
130 ARE 0.478723 0.733333
131 BMA BMA MAN 0.478261 0.970588
132 U63 0.478261 0.891892
133 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.477778 0.916667
134 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.477778 0.916667
135 BGC BGC XYS BGC XYS GAL 0.477778 0.916667
136 LAT NAG GAL 0.47619 0.733333
137 BGC GAL NAG GAL 0.47619 0.733333
138 GAL NAG GAL BGC 0.47619 0.733333
139 BGC GLA GAL FUC 0.47561 0.970588
140 GLC GLC XYS XYS 0.474359 0.914286
141 GLC GLC GLC G6D ADH GLC 0.473684 0.6875
142 6SA 0.470588 0.733333
143 FUB AHR AHR 0.469697 0.857143
144 AHR AHR AHR 0.469697 0.857143
145 AHR AHR 0.46875 0.857143
146 FUB AHR 0.46875 0.857143
147 SOR GLC GLC GLC 0.468354 0.970588
148 DMU 0.467532 0.785714
149 LMU 0.467532 0.785714
150 G2I 0.467532 0.767442
151 FUC LAT 0.467532 0.970588
152 LAT FUC 0.467532 0.970588
153 BGC GAL FUC 0.467532 0.970588
154 OXZ BGC BGC 0.467532 0.6875
155 UMQ 0.467532 0.785714
156 LMT 0.467532 0.785714
157 G3I 0.467532 0.767442
158 GLC GAL FUC 0.467532 0.970588
159 FUC GAL GLC 0.467532 0.970588
160 NAG BMA MAN MAN MAN MAN 0.466667 0.733333
161 GLC GLC FRU 0.463415 0.868421
162 MAN GLC 0.462687 1
163 LB2 0.462687 1
164 M3M 0.462687 1
165 MAN MAN MAN BMA MAN 0.457831 1
166 GAL FUC 0.457143 0.941176
167 GLC GLC XYS 0.455696 0.970588
168 GLC G6D ACI GLC 0.455556 0.785714
169 GLC ACI GLD GLC 0.455556 0.785714
170 GLC ACI G6D BGC 0.455556 0.785714
171 GLC G6D ADH GLC 0.455556 0.785714
172 MAN MAN NAG MAN NAG 0.452632 0.6875
173 NAG NAG BMA MAN MAN 0.452632 0.6875
174 GAL GAL GLC EMB MEC 0.452632 0.622642
175 BGC BGC G2F SHG 0.452381 0.846154
176 SGA BGC 0.452055 0.702128
177 DEL 0.450704 0.970588
178 LAG 0.45 0.6
179 6UZ 0.45 0.846154
180 2M4 0.447761 1
181 MAN MAN 0.447761 1
182 BGC BGC 0.447761 1
183 MAN H1M MAN 0.444444 0.868421
184 SOR GLC GLC 0.443038 0.970588
185 BMA MAN 0.442857 0.914286
186 GLC AGL GLC HMC 0.442105 0.717391
187 5GO 0.44 0.66
188 NLC 0.44 0.733333
189 GAL NDG 0.44 0.733333
190 NDG GAL 0.44 0.733333
191 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.438776 0.733333
192 DAF GLC GLC 0.438202 0.785714
193 ACI GLD GLC GAL 0.438202 0.785714
194 TXT 0.438202 0.767442
195 DAF BGC GLC 0.438202 0.785714
196 GAC 0.438202 0.767442
197 QV4 0.43617 0.733333
198 GLC ACI GLD GAL 0.43617 0.733333
199 GLC ACI G6D GLC 0.43617 0.733333
200 NAG GAL BGC 0.435294 0.733333
201 MVP 0.432432 0.733333
202 LSE 0.432099 0.6875
203 GLC BGC BGC BGC BGC BGC BGC 0.430556 1
204 BGC BGC BGC BGC BGC 0.430556 1
205 GLC BGC BGC BGC 0.430556 1
206 BGC BGC BGC ASO BGC BGC ASO 0.430556 1
207 BGC BGC BGC GLC BGC BGC 0.430556 1
208 BGC BGC BGC 0.430556 1
209 NBG BGC BGC XYS BGC XYS XYS 0.430108 0.702128
210 RCB 0.428571 0.622642
211 MAN MMA 0.428571 0.942857
212 GAL GAL SO4 0.428571 0.702128
213 BMA MAN MAN 0.426667 1
214 GLC GLC GLC PO4 SGC GLC 0.425532 0.673469
215 ACR 0.423913 0.733333
216 QPS 0.423913 0.733333
217 CM5 0.423529 0.891892
218 FUC BGC GAL 0.423077 0.970588
219 4MU BGC BGC BGC BGC 0.422222 0.767442
220 WZ3 0.421687 0.916667
221 IAB 0.42 0.733333
222 GLO GLC GLC GLC 0.418605 0.942857
223 MA4 0.418605 0.891892
224 BMA NGT MAN MAN 0.414894 0.66
225 ACR GLC 0.413043 0.733333
226 ACR GLC GLC GLC GLC 0.413043 0.733333
227 4MU BGC BGC 0.411111 0.767442
228 TRE 0.409836 1
229 10M 0.409639 0.733333
230 MAN MAN MAN BMA MAN MAN MAN 0.408602 0.942857
231 NAG MAN GAL MAN MAN NAG GAL 0.408163 0.6875
232 ACI GLD GLC ACI G6D BGC 0.40625 0.75
233 BGC GLC AC1 GLC GLC GLC AC1 0.40625 0.75
234 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.40625 0.75
235 DAF GLC DAF GLC GLC 0.40625 0.75
236 ACI G6D GLC ACI G6D BGC 0.40625 0.75
237 AC1 GLC AC1 BGC 0.40625 0.75
238 GLA MBG 0.405797 0.942857
239 MAN MAN BMA 0.405405 1
240 NPJ 0.404762 0.622642
241 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.40404 0.680851
242 M5G 0.401869 0.6875
243 MAN NAG GAL 0.4 0.733333
244 GAL NAG MAN 0.4 0.733333
245 ACG 0.4 0.695652
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CD5; Ligand: BMA MVL; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 4cd5.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3II1 BGC 0.003514 0.43595 1.43198
2 4PBG BGP 0.01332 0.41355 2.14797
3 1V08 NTZ 0.007249 0.40657 2.14797
4 2E40 LGC 0.01276 0.42119 2.38663
5 4YZT BGC BGC BGC BGC 0.0079 0.42044 2.38663
6 5AYI BGC 0.002288 0.4574 3.10263
7 3AI0 PNW 0.002485 0.43562 3.10263
8 2Y24 XYP XYP GCV XYP 0.006142 0.43537 3.13316
9 4CD6 IFM BMA 0.007658 0.43044 3.4375
10 5GNX BGC 0.006695 0.43591 3.57995
11 4YHG CT3 0.009819 0.40784 3.59897
12 3OGV PTQ 0.002567 0.43068 4.29594
13 3PTQ NFG 0.006936 0.41105 4.75248
14 4CU7 GIF 0.018 0.40292 5.72792
15 5MGD GLC GAL GAL 0.002645 0.41503 6.44391
16 5H4R CTT 0.006962 0.42313 6.81818
17 3CMJ SRT 0.003061 0.45515 7.8759
18 2BVD ISX 0.0004508 0.43452 16.2544
19 1ULE GLA GAL NAG 0.02903 0.40024 17.3333
Feedback