Receptor
PDB id Resolution Class Description Source Keywords
1PMH 1.06 Å EC: 3.2.1.78 CRYSTAL STRUCTURE OF CALDICELLULOSIRUPTOR SACCHAROLYTICUS CBM27-1 IN COMPLEX WITH MANNOHEXAOSE CALDICELLULOSIRUPTOR SACCHAROLYTICUS JELLYROLL BETA-SANDWICH HYDROLASE
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURES OF CALDICELLULOSIRUPTOR STRAIN RT8B.4 CARBOHYDRATE-BINDING MODULE CBM27-1 AND ITS COMPLEX WITH MANNOHEXAOSE. J.MOL.BIOL. V. 340 543 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA X:300;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
EDO X:401;
X:402;
X:403;
X:404;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MAN BMA BMA BMA BMA BMA X:186;
Valid;
none;
Kd = 0.1 uM
1008.88 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PMH 1.06 Å EC: 3.2.1.78 CRYSTAL STRUCTURE OF CALDICELLULOSIRUPTOR SACCHAROLYTICUS CBM27-1 IN COMPLEX WITH MANNOHEXAOSE CALDICELLULOSIRUPTOR SACCHAROLYTICUS JELLYROLL BETA-SANDWICH HYDROLASE
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURES OF CALDICELLULOSIRUPTOR STRAIN RT8B.4 CARBOHYDRATE-BINDING MODULE CBM27-1 AND ITS COMPLEX WITH MANNOHEXAOSE. J.MOL.BIOL. V. 340 543 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1PMH Kd = 0.1 uM MAN BMA BMA BMA BMA BMA 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 8 families.
1 1PMH Kd = 0.1 uM MAN BMA BMA BMA BMA BMA 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 7 families.
1 1PMH Kd = 0.1 uM MAN BMA BMA BMA BMA BMA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAN BMA BMA BMA BMA BMA; Similar ligands found: 288
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA BMA BMA BMA BMA BMA MAN 1 1
2 MAN BMA BMA BMA BMA BMA 1 1
3 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.916667 0.970588
4 BGC BGC BGC GLC 0.916667 0.970588
5 MLR 0.916667 0.970588
6 BGC GLC GLC GLC GLC GLC GLC 0.916667 0.970588
7 MAN BMA BMA 0.916667 0.970588
8 MTT 0.916667 0.970588
9 BGC GLC GLC GLC 0.916667 0.970588
10 CT3 0.916667 0.970588
11 GAL GAL GAL 0.916667 0.970588
12 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.916667 0.970588
13 CE5 0.916667 0.970588
14 BGC BGC BGC BGC BGC BGC 0.916667 0.970588
15 BGC GLC GLC 0.916667 0.970588
16 BMA MAN BMA 0.916667 0.970588
17 BMA BMA BMA BMA BMA BMA 0.916667 0.970588
18 CE6 0.916667 0.970588
19 GLC BGC BGC BGC BGC 0.916667 0.970588
20 GLA GAL GLC 0.916667 0.970588
21 GLC GLC GLC GLC GLC GLC GLC GLC 0.916667 0.970588
22 GLC BGC GLC 0.916667 0.970588
23 GLC GLC BGC GLC GLC GLC GLC 0.916667 0.970588
24 GLC BGC BGC 0.916667 0.970588
25 GLC GLC BGC 0.916667 0.970588
26 CTT 0.916667 0.970588
27 MT7 0.916667 0.970588
28 BMA BMA BMA 0.916667 0.970588
29 BGC GLC GLC GLC GLC 0.916667 0.970588
30 DXI 0.916667 0.970588
31 GLC BGC BGC BGC BGC BGC 0.916667 0.970588
32 CEY 0.916667 0.970588
33 BMA BMA BMA BMA BMA 0.916667 0.970588
34 MAN BMA BMA BMA BMA 0.916667 0.970588
35 GLC GLC GLC GLC GLC GLC GLC 0.916667 0.970588
36 CEX 0.916667 0.970588
37 CTR 0.916667 0.970588
38 GLC GAL GAL 0.916667 0.970588
39 GLC GLC GLC GLC GLC 0.916667 0.970588
40 CE8 0.916667 0.970588
41 MAN MAN BMA BMA BMA BMA 0.916667 0.970588
42 B4G 0.916667 0.970588
43 LAT 0.833333 0.970588
44 MAB 0.833333 0.970588
45 N9S 0.833333 0.970588
46 LBT 0.833333 0.970588
47 GLC BGC 0.833333 0.970588
48 BGC GLC 0.833333 0.970588
49 CBI 0.833333 0.970588
50 B2G 0.833333 0.970588
51 GAL GLC 0.833333 0.970588
52 BMA GAL 0.833333 0.970588
53 BGC BMA 0.833333 0.970588
54 GLA GLA 0.833333 0.970588
55 GLA GAL 0.833333 0.970588
56 GAL BGC 0.833333 0.970588
57 MAL MAL 0.833333 1
58 MAL 0.833333 0.970588
59 CBK 0.833333 0.970588
60 BGC GAL 0.833333 0.970588
61 GLC GAL 0.833333 0.970588
62 BMA BMA 0.833333 0.970588
63 BGC BGC BGC BGC BGC BGC BGC BGC 0.77193 0.970588
64 BGC BGC BGC BGC 0.77193 0.970588
65 BMA BMA GLA BMA BMA 0.737705 0.970588
66 GLC GLC GLC BGC 0.721311 0.970588
67 BGC BGC GLC 0.714286 0.970588
68 LAT GLA 0.705882 0.970588
69 GLA GAL BGC 0.701754 0.970588
70 GLA GAL GAL 0.701754 0.970588
71 GLC GLC GLC GLC GLC GLC 0.688525 0.970588
72 BMA BMA MAN 0.642857 1
73 GLA EGA 0.631579 0.916667
74 NGA GAL BGC 0.61194 0.717391
75 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.611111 0.916667
76 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.611111 0.916667
77 BGC BGC BGC XYS BGC BGC 0.611111 0.916667
78 DR5 0.607143 0.916667
79 MMA MAN 0.607143 0.916667
80 GLA GAL BGC 5VQ 0.606557 0.868421
81 ABD 0.60274 0.733333
82 GAL NGA GLA BGC GAL 0.594595 0.717391
83 MAL EDO 0.59322 0.916667
84 GLC GLC XYP 0.584615 0.970588
85 GLC GLC BGC XYS BGC XYS 0.583333 0.916667
86 GLC BGC BGC BGC XYS BGC XYS XYS 0.578947 0.944444
87 G2F BGC BGC BGC BGC BGC 0.578125 0.846154
88 GLA GAL GLC NBU 0.578125 0.825
89 BGC BGC XYS BGC 0.577465 0.916667
90 LB2 0.571429 0.970588
91 MAN GLC 0.571429 0.970588
92 M3M 0.571429 0.970588
93 BGC BGC BGC XYS GAL 0.567568 0.916667
94 GLC GLC G6D ACI GLC GLC GLC 0.5625 0.767442
95 NGA GLA GAL BGC 0.56 0.717391
96 GAL FUC 0.559322 0.914286
97 U63 0.559322 0.868421
98 BGC BGC 0.553571 0.970588
99 MAN MAN 0.553571 0.970588
100 2M4 0.553571 0.970588
101 GLC GAL NAG GAL 0.546667 0.717391
102 BGC GLA GAL FUC 0.541667 0.942857
103 LAT NAG GAL 0.540541 0.717391
104 BGC GAL NAG GAL 0.540541 0.717391
105 GAL NAG GAL BGC 0.540541 0.717391
106 G2I 0.537313 0.75
107 FUC LAT 0.537313 0.942857
108 OXZ BGC BGC 0.537313 0.673469
109 BGC GAL FUC 0.537313 0.942857
110 FUC GAL GLC 0.537313 0.942857
111 GLC GAL FUC 0.537313 0.942857
112 G3I 0.537313 0.75
113 LAT FUC 0.537313 0.942857
114 BGC BGC G2F SHG 0.534247 0.871795
115 BGC BGC BGC 0.52459 0.970588
116 BGC BGC BGC ASO BGC BGC ASO 0.52459 0.970588
117 GLC BGC BGC BGC 0.52459 0.970588
118 BGC BGC BGC BGC BGC 0.52459 0.970588
119 BGC BGC BGC GLC BGC BGC 0.52459 0.970588
120 GLC BGC BGC BGC BGC BGC BGC 0.52459 0.970588
121 SGA BGC 0.52381 0.6875
122 GLC GLC XYS 0.521739 0.942857
123 BGC BGC BGC XYS BGC XYS GAL 0.518519 0.916667
124 GAL BGC BGC BGC XYS BGC XYS 0.518519 0.916667
125 ACR GLC GLC GLC 0.517647 0.717391
126 GLC GLC AGL HMC GLC 0.517647 0.717391
127 AAO 0.517647 0.717391
128 GLC GLC DAF BGC 0.517647 0.717391
129 GLC GLC ACI G6D GLC GLC 0.517647 0.717391
130 ARE 0.517647 0.717391
131 BMA MAN MAN 0.515625 0.970588
132 UMQ 0.514706 0.767442
133 LMT 0.514706 0.767442
134 LMU 0.514706 0.767442
135 DMU 0.514706 0.767442
136 SOR GLC GLC GLC 0.514286 0.942857
137 BGC BGC XYS BGC XYS BGC XYS 0.513158 0.916667
138 GLC BGC BGC XYS BGC XYS XYS 0.513158 0.916667
139 BGC BGC BGC XYS BGC XYS XYS 0.513158 0.916667
140 GLC ACI GLD GLC 0.5125 0.767442
141 GLC G6D ADH GLC 0.5125 0.767442
142 GLC G6D ACI GLC 0.5125 0.767442
143 GLC ACI G6D BGC 0.5125 0.767442
144 GLC GLC GLC G6D ADH GLC 0.511628 0.708333
145 NLC 0.507692 0.717391
146 5GO 0.507692 0.647059
147 NDG GAL 0.507692 0.717391
148 GAL NDG 0.507692 0.717391
149 GAL BGC BGC XYS 0.506849 0.916667
150 GLC GLC FRU 0.506849 0.846154
151 GAL BGC NAG GAL 0.506667 0.717391
152 BMA 0.5 0.823529
153 GXL 0.5 0.823529
154 GLA 0.5 0.823529
155 DEL 0.5 0.942857
156 BGC 0.5 0.823529
157 WOO 0.5 0.823529
158 ALL 0.5 0.823529
159 GIV 0.5 0.823529
160 MVP 0.5 0.717391
161 MAN 0.5 0.823529
162 GAL 0.5 0.823529
163 GLC 0.5 0.823529
164 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.494118 0.916667
165 GLC BGC BGC XYS BGC XYS XYS GAL 0.494118 0.916667
166 GAL BGC BGC BGC XYS XYS 0.494118 0.916667
167 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.494118 0.916667
168 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.494118 0.916667
169 NAG GAL BGC 0.493333 0.717391
170 6UZ 0.492958 0.825
171 MAN MAN BMA 0.492063 0.970588
172 BMA MAN 0.491803 0.888889
173 TRE 0.490196 0.970588
174 GAL GAL GLC EMB MEC 0.488372 0.611111
175 RCB 0.486486 0.611111
176 SOR GLC GLC 0.485714 0.942857
177 FUC BGC GAL 0.485294 0.942857
178 GLC AGL GLC HMC 0.476744 0.702128
179 GLC GLC GLC PO4 SGC GLC 0.47619 0.66
180 TXT 0.475 0.75
181 ACI GLD GLC GAL 0.475 0.767442
182 DAF GLC GLC 0.475 0.767442
183 GAC 0.475 0.75
184 DAF BGC GLC 0.475 0.767442
185 GLA MBG 0.474576 0.916667
186 GLO GLC GLC GLC 0.473684 0.916667
187 MAN NAG GAL 0.472973 0.717391
188 GAL NAG MAN 0.472973 0.717391
189 GLC ACI GLD GAL 0.470588 0.717391
190 QV4 0.470588 0.717391
191 GAL GAL SO4 0.470588 0.6875
192 GLC ACI G6D GLC 0.470588 0.717391
193 MAN MAN BMA MAN 0.464789 0.970588
194 MAN MAN MAN MAN 0.464789 0.970588
195 CM5 0.460526 0.868421
196 NPJ 0.459459 0.611111
197 BGC GLA 0.459016 0.970588
198 GLA BGC 0.459016 0.970588
199 GAL GAL 0.459016 0.970588
200 GLA BMA 0.459016 0.970588
201 MAN BMA 0.459016 0.970588
202 GLA GLC 0.459016 0.970588
203 MLB 0.459016 0.970588
204 LAK 0.459016 0.970588
205 BMA GLA 0.459016 0.970588
206 QPS 0.457831 0.717391
207 ACR 0.457831 0.717391
208 4MU BGC BGC BGC BGC 0.45679 0.75
209 NAG GAL GAL NAG GAL 0.455696 0.673469
210 MA4 0.454545 0.868421
211 BGC GLC AC1 GLC GLC GLC AC1 0.453488 0.733333
212 ACI G6D GLC ACI G6D BGC 0.453488 0.733333
213 ACI GLD GLC ACI G6D BGC 0.453488 0.733333
214 DAF GLC DAF GLC GLC 0.453488 0.733333
215 AC1 GLC AC1 BGC 0.453488 0.733333
216 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.453488 0.733333
217 LSE 0.452055 0.673469
218 GLO GLC GLC 0.447368 0.916667
219 GLA GAL NAG 0.445946 0.717391
220 10M 0.445946 0.717391
221 MAN BMA NAG 0.445946 0.717391
222 NAG GAL GAL 0.445946 0.717391
223 ACR GLC GLC GLC GLC 0.445783 0.717391
224 ACR GLC 0.445783 0.717391
225 4MU BGC BGC 0.444444 0.75
226 MAN MAN MAN 0.444444 0.970588
227 GLC GLC GLC GLC GLC BGC 0.444444 0.970588
228 GLC GLC GLC 0.444444 0.970588
229 DOM 0.444444 0.916667
230 GLC GLC GLC GLC BGC 0.444444 0.970588
231 GLC GLC GLC GLC 0.442857 0.970588
232 MGL SGC GLC GLC 0.441558 0.846154
233 BGC BGC SGC MGL 0.441558 0.846154
234 MAN MAN MAN BMA MAN 0.441558 0.970588
235 8VZ 0.441176 0.66
236 FMO 0.439394 0.846154
237 M5S 0.438356 0.970588
238 MAN BMA MAN MAN MAN 0.438356 0.970588
239 MAN MAN MAN GLC 0.43662 0.970588
240 GLA GAL NAG FUC GAL GLC 0.434783 0.702128
241 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.433333 0.666667
242 CGC 0.432836 0.914286
243 NOY BGC 0.430769 0.733333
244 5QP 0.430769 0.861111
245 RZM 0.428571 0.673913
246 MDM 0.428571 0.916667
247 ACG 0.428571 0.680851
248 GAL MBG 0.428571 0.916667
249 M13 0.428571 0.916667
250 6SA 0.428571 0.717391
251 FUC GAL NAG GAL BGC 0.426966 0.702128
252 GTM BGC BGC 0.426667 0.846154
253 MAN MNM 0.424242 0.733333
254 NAG BMA 0.422535 0.64
255 GAL A2G 0.42029 0.717391
256 A2G GAL 0.42029 0.717391
257 GAL NGA 0.42029 0.717391
258 NAG GAL GAL NAG 0.419753 0.673469
259 GAL NAG GAL NAG GAL NAG 0.419753 0.66
260 NOJ GLC 0.41791 0.711111
261 BMA BMA BMA BMA GLA BMA GLA 0.417582 0.871795
262 TM6 0.415584 0.891892
263 BGC SGC BGC SGC BGC SGC BGC SGC 0.415584 0.891892
264 DAF BGC 0.4125 0.767442
265 DAF GLC 0.4125 0.767442
266 ABL 0.411765 0.6875
267 P3M 0.410959 0.75
268 A2G GAL BGC FUC 0.409091 0.702128
269 FRU GAL 0.409091 0.820513
270 BMA FRU 0.409091 0.820513
271 7SA 0.408602 0.6875
272 BGC GAL NAG GAL FUC FUC 0.408602 0.6875
273 GLC GAL NAG GAL FUC FUC 0.408602 0.6875
274 GAL GAL FUC 0.408451 0.942857
275 FUC GAL GLA 0.408451 0.942857
276 FUC GLA GLA 0.408451 0.942857
277 GLA GLA FUC 0.408451 0.942857
278 GLA GAL FUC 0.408451 0.942857
279 IFM BGC 0.402985 0.727273
280 IFM BMA 0.402985 0.727273
281 ISX 0.402985 0.744186
282 VAM 0.402985 0.846154
283 BGC OXZ 0.402985 0.653061
284 GLF B8D 0.402985 0.756098
285 BMA IFM 0.402985 0.727273
286 9MR 0.402985 0.727273
287 GLC GLC XYS XYS 0.4 0.888889
288 GAL NGA A2G 0.4 0.693878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PMH; Ligand: MAN BMA BMA BMA BMA BMA; Similar sites found: 1
This union binding pocket(no: 1) in the query (biounit: 1pmh.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AMN CBK 0.01962 0.41774 6.48649
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