Receptor
PDB id Resolution Class Description Source Keywords
1Z3T 1.7 Å EC: 3.2.1.91 STRUCTURE OF PHANEROCHAETE CHRYSOSPORIUM CELLOBIOHYDROLASE C (CBH58) IN COMPLEX WITH CELLOBIOSE PHANEROCHAETE CHRYSOSPORIUM BETA SANDWICH HYDROLASE
Ref.: STRUCTURES OF PHANEROCHAETE CHRYSOSPORIUM CEL7D IN WITH PRODUCT AND INHIBITORS FEBS J. V. 272 1952 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:600;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
BGC BGC B:1;
Valid;
none;
Kd = 115 uM
328.314 n/a OCC1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Z3V 1.61 Å EC: 3.2.1.91 STRUCTURE OF PHANEROCHAETE CHRYSOSPORIUM CELLOBIOHYDROLASE C (CBH58) IN COMPLEX WITH LACTOSE PHANEROCHAETE CHRYSOSPORIUM BETA SANDWICH HYDROLASE
Ref.: STRUCTURES OF PHANEROCHAETE CHRYSOSPORIUM CEL7D IN WITH PRODUCT AND INHIBITORS FEBS J. V. 272 1952 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1Z3W - IDC C14 H22 N2 O9 c1cn2c(n1)....
2 1Z3V Kd = 77 uM BGC GAL n/a n/a
3 1H46 Ki = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
4 1Z3T Kd = 115 uM BGC BGC n/a n/a
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1DY4 Ki = 44 uM SNP C16 H21 N O2 CC(C)NC[C@....
2 5CEL - BGC BGC BGC BGC n/a n/a
3 4D5J - XYP XYP XYP n/a n/a
4 4D5Q - XYP XYP n/a n/a
5 4D5V - XYP XYP XYP XYP n/a n/a
6 4D5I - XYP XYP XYP n/a n/a
7 4D5O - XYP XYP XYP XYP n/a n/a
8 4C4D - BGC BGC n/a n/a
9 3CEL - BGC BGC n/a n/a
10 6GRN - F9B C16 H21 N O4 c1ccc2c(c1....
11 4D5P - XYP XYP XYP XYP n/a n/a
12 6CEL - BGC BGC BGC BGC BGC n/a n/a
13 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
14 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
15 4ZZU - SGC BGC n/a n/a
16 4ZZT - SGC SGC BGC n/a n/a
17 4ZZW Ki = 50 uM BGC BGC n/a n/a
18 4V20 - SHG BGC n/a n/a
19 1Z3V Kd = 77 uM BGC GAL n/a n/a
20 1H46 Ki = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
21 1Z3T Kd = 115 uM BGC BGC n/a n/a
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1DY4 Ki = 44 uM SNP C16 H21 N O2 CC(C)NC[C@....
2 5CEL - BGC BGC BGC BGC n/a n/a
3 4D5J - XYP XYP XYP n/a n/a
4 4D5Q - XYP XYP n/a n/a
5 4D5V - XYP XYP XYP XYP n/a n/a
6 4D5I - XYP XYP XYP n/a n/a
7 4D5O - XYP XYP XYP XYP n/a n/a
8 4C4D - BGC BGC n/a n/a
9 3CEL - BGC BGC n/a n/a
10 6GRN - F9B C16 H21 N O4 c1ccc2c(c1....
11 4D5P - XYP XYP XYP XYP n/a n/a
12 6CEL - BGC BGC BGC BGC BGC n/a n/a
13 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
14 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
15 4ZZU - SGC BGC n/a n/a
16 4ZZT - SGC SGC BGC n/a n/a
17 4ZZW Ki = 50 uM BGC BGC n/a n/a
18 4V20 - SHG BGC n/a n/a
19 1Z3W - IDC C14 H22 N2 O9 c1cn2c(n1)....
20 1Z3V Kd = 77 uM BGC GAL n/a n/a
21 1H46 Ki = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
22 1Z3T Kd = 115 uM BGC BGC n/a n/a
23 4IPM - SGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC BGC; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 ASO 1 1
2 BGC BGC 1 1
3 R1X 0.692308 0.848485
4 FUB 0.4 0.757576
5 BDR 0.4 0.757576
6 32O 0.4 0.757576
7 RIB 0.4 0.757576
8 AHR 0.4 0.757576
9 Z6J 0.4 0.757576
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC BGC; Similar ligands found: 374
No: Ligand Similarity coefficient
1 GLC GLC 0.9995
2 GLC BGC 0.9986
3 SHG BGC 0.9982
4 GCS GCS 0.9933
5 ABL 0.9896
6 BGC GLC 0.9873
7 NOY BGC 0.9861
8 SGC BGC 0.9811
9 PA1 GCS 0.9797
10 BMA BGC 0.9790
11 BGC Z9D 0.9760
12 BGC GAL 0.9743
13 MGL SGC 0.9711
14 ISX 0.9657
15 NOJ GLC 0.9654
16 RR7 GLC 0.9644
17 BGC OXZ 0.9642
18 9MR 0.9638
19 GLC GAL 0.9620
20 IFM BGC 0.9583
21 MGL GAL 0.9541
22 GCU BGC 0.9523
23 BMA BMA 0.9513
24 TW7 GLC 0.9488
25 BMA GAL 0.9469
26 LAM 0.9453
27 IFM BMA 0.9451
28 IDC 0.9405
29 SA0 0.9399
30 BGC GLA 0.9339
31 GLC GLA 0.9339
32 MBG GAL 0.9339
33 BMA IFM 0.9337
34 MAN BMA 0.9334
35 GLC IBZ 0.9259
36 NGT GAL 0.9250
37 GAL NGT 0.9250
38 BEM BEM 0.9250
39 BEM LGU 0.9233
40 NFG 0.9224
41 GS1 GS1 0.9222
42 FRU BMA 0.9220
43 GAL BGC 0.9214
44 FRU GAL 0.9200
45 U2A BGC 0.9187
46 BDF GLC 0.9179
47 SGC GLC 0.9163
48 RZM 0.9162
49 MA1 GLC 0.9159
50 GAL NOK 0.9151
51 NOK GAL 0.9151
52 D2M 0.9134
53 ZT2 0.9133
54 ZZ1 GLA 0.9126
55 MYG 0.9122
56 IXM 0.9112
57 FRU GLC 0.9107
58 NAG BDP 0.9087
59 MVL BMA 0.9087
60 6EN 0.9077
61 GLO BGC 0.9065
62 18E 0.9060
63 B2L 0.9045
64 19E 0.9042
65 GLC DMJ 0.9041
66 FUC GAL 0.9041
67 XYP XIM 0.9027
68 MBG GLA 0.9023
69 MHD GAL 0.9023
70 1EL 0.9018
71 NAB 0.9013
72 C3G 0.9008
73 DZ3 0.9007
74 BMA MVL 0.9003
75 MYC 0.9003
76 GAL FUC 0.9002
77 BQZ 0.9000
78 XYP XYP 0.8994
79 DTK 0.8992
80 IW6 0.8987
81 NAG GAL 0.8986
82 GAL GAL 0.8983
83 TXQ 0.8982
84 GLC IFM 0.8981
85 BNY 0.8981
86 GLA GLA 0.8978
87 Q11 0.8976
88 DS8 0.8967
89 LU2 0.8962
90 BGC BG6 0.8958
91 Z15 0.8957
92 6BK 0.8956
93 CJZ 0.8955
94 XYP GCU 0.8953
95 DMB 0.8947
96 EZB 0.8942
97 JRO 0.8941
98 STL 0.8936
99 38E 0.8932
100 YIO GAL 0.8926
101 IW1 0.8924
102 GDQ GLC 0.8923
103 CZ0 0.8922
104 XYS XYS 0.8922
105 K3Q 7CV 0.8917
106 RHN 0.8915
107 XYP XDN 0.8914
108 XDN XYP 0.8914
109 GAL NAG 0.8912
110 1FL 0.8911
111 GAL GLA 0.8911
112 NAG GC4 0.8911
113 GAL GC2 0.8909
114 6GR 0.8908
115 MHB 0.8905
116 MRI 0.8905
117 683 0.8903
118 XMM 0.8903
119 MBY 0.8896
120 64I 0.8894
121 NDG GAL 0.8893
122 LM7 0.8890
123 FHI 0.8886
124 9FN 0.8884
125 BGC XGP 0.8884
126 NAG GCD 0.8883
127 NAG GAD 0.8883
128 NOM 0.8883
129 DY9 0.8881
130 GLC 7LQ 0.8881
131 BRY 0.8880
132 9CE 0.8879
133 MAN GLC 0.8877
134 9TF 0.8877
135 BZC 0.8875
136 1TJ 0.8873
137 NDG GAD 0.8872
138 43S 0.8869
139 FL8 0.8868
140 581 0.8867
141 E9L 0.8867
142 1W4 0.8864
143 PNW 0.8862
144 MTB 0.8861
145 GWD 0.8860
146 M3W 0.8860
147 XYS XYP 0.8860
148 6JP 0.8856
149 36K 0.8855
150 8SK 0.8854
151 MBG NAG 0.8851
152 7D0 0.8847
153 XIL 0.8845
154 XDL XYP 0.8844
155 R75 0.8842
156 U19 0.8839
157 UX0 0.8839
158 IMK 0.8837
159 XYP XYS 0.8836
160 CDJ 0.8836
161 CC6 0.8834
162 GLA BEZ 0.8832
163 REF 0.8832
164 QUE 0.8830
165 H32 0.8830
166 IDD 0.8827
167 IW4 0.8822
168 8E3 0.8822
169 6X1 0.8821
170 6QT 0.8818
171 IW2 0.8817
172 HNA 0.8816
173 PCQ 0.8812
174 HDU 0.8810
175 7FZ 0.8809
176 041 0.8807
177 6J3 0.8805
178 NKH 0.8803
179 2QU 0.8802
180 JAD 0.8802
181 196 0.8796
182 B2X 0.8795
183 MMA XYP 0.8794
184 MAV BEM 0.8794
185 GAL NGA 0.8794
186 AV6 0.8793
187 MNX 0.8792
188 FXE 0.8791
189 272 0.8789
190 5E2 0.8787
191 8WB 0.8783
192 113 0.8783
193 MNY 0.8782
194 LI4 0.8782
195 E3U 0.8781
196 1V8 0.8781
197 338 0.8780
198 15Q 0.8779
199 LOX XYP 0.8775
200 T5J 0.8774
201 ZJB 0.8773
202 636 0.8765
203 8EC 0.8765
204 TVC 0.8765
205 B06 0.8762
206 Q7U 0.8757
207 17C 0.8752
208 NGA GAL 0.8747
209 BJ4 0.8747
210 XTS 0.8746
211 BHF 0.8746
212 LG7 0.8746
213 CUE 0.8740
214 147 0.8738
215 GAL NPO 0.8738
216 EUN 0.8738
217 697 0.8737
218 X2M 0.8737
219 6MD 0.8735
220 6WL 0.8732
221 5DN 0.8731
222 Q92 0.8730
223 GRI 0.8730
224 ID8 0.8726
225 MQS 0.8725
226 PIT 0.8723
227 IA2 0.8723
228 BXZ 0.8722
229 7G2 0.8722
230 LVY 0.8720
231 2QV 0.8719
232 LGB 0.8718
233 2V4 0.8716
234 INI 0.8716
235 TLF 0.8716
236 NAR 0.8715
237 ADL 0.8715
238 NXB 0.8715
239 DH2 0.8714
240 IW5 0.8713
241 6JM 0.8713
242 FL9 0.8711
243 HO4 0.8711
244 8E6 0.8710
245 AGI 0.8710
246 IW3 0.8709
247 47N 0.8704
248 6FX 0.8704
249 7LU 0.8694
250 5E1 0.8692
251 8M5 0.8691
252 FSE 0.8690
253 ADN 0.8689
254 OUG 0.8689
255 XYP XIF 0.8689
256 XIF XYP 0.8689
257 KMP 0.8689
258 NGV 0.8688
259 VT3 0.8687
260 FLF 0.8687
261 TCW 0.8687
262 SGW 0.8686
263 JZ8 0.8685
264 O9Q 0.8684
265 NE1 0.8683
266 DGO Z61 0.8682
267 KN1 0.8680
268 UAY 0.8676
269 A2G GAL 0.8676
270 3WJ 0.8675
271 TOP 0.8673
272 AJ4 0.8671
273 JNW 0.8670
274 4WS GAL 0.8669
275 OAL 0.8668
276 SNI 0.8666
277 5P7 0.8666
278 U14 0.8664
279 AJ6 0.8662
280 334 0.8660
281 1YL 0.8660
282 MGC GAL 0.8660
283 69K 0.8659
284 HWB 0.8656
285 5YA 0.8653
286 KS5 0.8651
287 T28 0.8650
288 AOD 0.8649
289 5NN 0.8648
290 1WZ 0.8647
291 LJ2 0.8647
292 NTI 0.8646
293 6TJ 0.8645
294 97K 0.8644
295 6JO 0.8644
296 4GU 0.8643
297 MA3 MA2 0.8643
298 NGA GCD 0.8641
299 NFL 0.8640
300 IIH 0.8638
301 5ID 0.8637
302 QLH 0.8636
303 MYU 0.8632
304 797 0.8632
305 JA3 0.8630
306 MR4 0.8628
307 NPZ 0.8627
308 BGC SGA 0.8624
309 C5Q 0.8623
310 7M9 0.8622
311 TGW 0.8620
312 JFS 0.8615
313 NBZ GLA 0.8613
314 J8D 0.8612
315 AUE 0.8611
316 AFX 0.8608
317 801 0.8608
318 GAT 0.8606
319 3WK 0.8604
320 MRE 0.8604
321 9RM 0.8604
322 1OX 0.8602
323 CWE 0.8600
324 MTA 0.8598
325 J5Z 0.8596
326 M0Z 0.8595
327 AD3 0.8594
328 M0Y 0.8594
329 6B5 0.8594
330 205 0.8594
331 5E4 0.8593
332 4BE 0.8592
333 27M 0.8592
334 JY4 0.8591
335 MR5 0.8590
336 DZ1 0.8589
337 A4G 0.8588
338 O9Z 0.8586
339 V50 0.8586
340 M3F 0.8584
341 3WL 0.8583
342 20D 0.8583
343 A73 0.8581
344 SCG 0.8579
345 ECZ 0.8578
346 PCG 0.8578
347 F1T 0.8576
348 MT6 0.8576
349 DX2 0.8576
350 120 0.8573
351 GMP 0.8572
352 2FA 0.8570
353 NW1 0.8566
354 7VF 0.8565
355 AX8 0.8564
356 MAN MAN 0.8559
357 1V1 0.8558
358 Q0K 0.8557
359 U12 0.8557
360 CX6 0.8557
361 TNC 0.8552
362 FE DB1 DB1 0.8552
363 1WO 0.8551
364 3GP 0.8546
365 6F3 0.8538
366 EFX 0.8527
367 NAG NAG 0.8526
368 DZ2 0.8523
369 FYJ 0.8520
370 NOS 0.8520
371 43F 0.8519
372 5I5 0.8519
373 EST 0.8513
374 244 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z3V; Ligand: BGC GAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1z3v.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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