Receptor
PDB id Resolution Class Description Source Keywords
1OC7 1.11 Å EC: 3.2.1.91 D405N MUTANT OF THE CELLOBIOHYDROLASE CEL6A FROM HUMICOLA IN COMPLEX WITH METHYL-TETRATHIO-ALPHA-D-CELLOPENTOSIDE AT 1.1R ESOLUTION HUMICOLA INSOLENS HYDROLASE CELLULOSE DEGRADATION CELLOBIOHYDROLASE CELLULAGLYCOSIDE HYDROLASE FAMILY 6 PROCESSIVE MECHANISM
Ref.: STRUCTURAL BASIS FOR LIGAND BINDING AND PROCESSIVIT CELLOBIOHYDROLASE CEL6A FROM HUMICOLA INSOLENS STRUCTURE V. 11 855 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:502;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
DMF A:503;
A:504;
 Invalid;
Invalid;
 none;
none;
 submit data
73.094 C3 H7 N O CN(C)...
GOL A:505;
A:506;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
MA3 B:1;
 Valid;
 none;
 submit data
210.248 C7 H14 O5 S CO[C@...
MG A:501;
 Invalid;
 none;
 submit data
24.305 Mg [Mg+2...
NAG A:500;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
SGC SGC SGC BGC B:2;
 Valid;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OC7 1.11 Å EC: 3.2.1.91 D405N MUTANT OF THE CELLOBIOHYDROLASE CEL6A FROM HUMICOLA IN COMPLEX WITH METHYL-TETRATHIO-ALPHA-D-CELLOPENTOSIDE AT 1.1R ESOLUTION HUMICOLA INSOLENS HYDROLASE CELLULOSE DEGRADATION CELLOBIOHYDROLASE CELLULAGLYCOSIDE HYDROLASE FAMILY 6 PROCESSIVE MECHANISM
Ref.: STRUCTURAL BASIS FOR LIGAND BINDING AND PROCESSIVIT CELLOBIOHYDROLASE CEL6A FROM HUMICOLA INSOLENS STRUCTURE V. 11 855 2003
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1OCB - GTM BGC BGC n/a n/a
2 2BVW - BGC BGC BGC BGC n/a n/a
3 1OCJ - MA3 SGC SSG SSG BGC n/a n/a
4 1OC5 - MGL SGC BGC BGC n/a n/a
5 1GZ1 - MGL SGC BGC BGC n/a n/a
6 1OC7 - MA3 C7 H14 O5 S CO[C@@H]1[....
7 1OCN - IFM BGC n/a n/a
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4AU0 - BGC XZZ BGC n/a n/a
2 1HGY - GLC C6 H12 O6 C([C@@H]1[....
3 1QK2 - MGL SGC GLC GLC n/a n/a
4 4AX7 - BGC 4MU BGC n/a n/a
5 1QK0 - XYP IOB BGC n/a n/a
6 4AX6 - BGC UWU BGC n/a n/a
7 1QJW - MGL SGC GLC GLC n/a n/a
8 1OCB - GTM BGC BGC n/a n/a
9 2BVW - BGC BGC BGC BGC n/a n/a
10 1OCJ - MA3 SGC SSG SSG BGC n/a n/a
11 1OC5 - MGL SGC BGC BGC n/a n/a
12 1GZ1 - MGL SGC BGC BGC n/a n/a
13 1OC7 - MA3 C7 H14 O5 S CO[C@@H]1[....
14 1OCN - IFM BGC n/a n/a
15 4A05 - BGC BGC n/a n/a
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3A9B - BGC BGC n/a n/a
2 3ABX - RCB C24 H35 N O18 c1cc(ccc1[....
3 4AU0 - BGC XZZ BGC n/a n/a
4 1HGY - GLC C6 H12 O6 C([C@@H]1[....
5 1QK2 - MGL SGC GLC GLC n/a n/a
6 4AX7 - BGC 4MU BGC n/a n/a
7 1QK0 - XYP IOB BGC n/a n/a
8 4AX6 - BGC UWU BGC n/a n/a
9 1QJW - MGL SGC GLC GLC n/a n/a
10 3VOI - RCB C24 H35 N O18 c1cc(ccc1[....
11 3VOH - BGC BGC n/a n/a
12 1OCB - GTM BGC BGC n/a n/a
13 2BVW - BGC BGC BGC BGC n/a n/a
14 1OCJ - MA3 SGC SSG SSG BGC n/a n/a
15 1OC5 - MGL SGC BGC BGC n/a n/a
16 1GZ1 - MGL SGC BGC BGC n/a n/a
17 1OC7 - MA3 C7 H14 O5 S CO[C@@H]1[....
18 1OCN - IFM BGC n/a n/a
19 5XCZ - GLC BGC n/a n/a
20 4A05 - BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MA3; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 MA3 1 1
2 MGL SGC 0.625 0.921053
3 MMA 0.525 0.914286
4 MBG 0.525 0.914286
5 GYP 0.525 0.914286
6 AMG 0.525 0.914286
Ligand no: 2; Ligand: SGC SGC SGC BGC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: MA3; Similar ligands found: 214
No: Ligand Similarity coefficient
1 GLC 0.9735
2 PA1 0.9648
3 GLG 0.9604
4 GLF 0.9603
5 MAN 0.9594
6 94B 0.9570
7 G2F 0.9561
8 GOX 0.9557
9 GAL 0.9497
10 GLA 0.9485
11 ZB1 0.9457
12 SHG 0.9446
13 GLT 0.9420
14 BDP 0.9414
15 BGC 0.9412
16 X6X 0.9388
17 2H5 0.9387
18 2FG 0.9358
19 GCU 0.9350
20 MFU 0.9344
21 G4D 0.9340
22 GAF 0.9339
23 YIO 0.9332
24 LGC 0.9328
25 G3F 0.9309
26 BMA 0.9308
27 MVL 0.9296
28 GIV 0.9277
29 2M5 0.9275
30 FH2 0.9265
31 1GN 0.9256
32 FSW 0.9236
33 X09 0.9235
34 FUL 0.9229
35 NTZ 0.9209
36 ALL 0.9209
37 GIM 0.9205
38 MIG 0.9204
39 2GS 0.9204
40 95Z 0.9202
41 GCV 0.9199
42 KBG 0.9181
43 EVA 0.9175
44 GCS 0.9171
45 PSV 0.9171
46 25W 0.9168
47 FCA 0.9164
48 G6D 0.9160
49 149 0.9151
50 ZWZ 0.9149
51 FUC 0.9146
52 KJY 0.9135
53 GT0 0.9135
54 FDK 0.9135
55 HTP 0.9126
56 8S0 0.9107
57 FCB 0.9102
58 FUF 0.9097
59 GCB 0.9097
60 RAM 0.9096
61 LKA 0.9096
62 UEG 0.9095
63 RNS 0.9095
64 NOJ 0.9090
65 15L 0.9090
66 AEZ 0.9089
67 948 0.9088
68 RM4 0.9085
69 CTS 0.9070
70 WOO 0.9067
71 MFB 0.9061
72 FRU 0.9049
73 ASO 0.9042
74 NOY 0.9031
75 GXL 0.9030
76 ADA 0.9030
77 SFU 0.9028
78 ASC 0.9021
79 3CU 0.9020
80 PXM 0.9009
81 2MN 0.9008
82 3RK 0.9006
83 CGB 0.8994
84 BDF 0.8994
85 FHN 0.8993
86 INS 0.8993
87 V55 0.8992
88 HJP 0.8991
89 DQN 0.8989
90 GTR 0.8984
91 4PW 0.8983
92 EXO 0.8983
93 7VJ 0.8981
94 5WX 0.8979
95 7D2 0.8979
96 XXR 0.8972
97 T6C 0.8959
98 06B 0.8956
99 94E 0.8945
100 PXL 0.8945
101 AH8 0.8939
102 SOE 0.8933
103 DMJ 0.8932
104 GYE 0.8932
105 I1N 0.8928
106 PFB 0.8924
107 LXC 0.8922
108 TFU 0.8909
109 LCN 0.8908
110 EMZ 0.8905
111 B0D 0.8900
112 IFL 0.8897
113 NGO 0.8897
114 DHK 0.8897
115 6KX 0.8896
116 15A 0.8895
117 AHR 0.8894
118 B53 0.8888
119 ISE 0.8878
120 7MH 0.8877
121 3DO 0.8877
122 293 0.8877
123 329 0.8866
124 3MG 0.8860
125 RPQ 0.8856
126 ARW 0.8856
127 IFM 0.8855
128 GUN 0.8846
129 Q88 0.8846
130 LRH 0.8843
131 D3M 0.8841
132 DGJ 0.8839
133 R8V 0.8838
134 4XV 0.8838
135 K3Q 0.8838
136 ARB 0.8836
137 FX1 0.8834
138 RIB 0.8828
139 GLY PRO 0.8828
140 GIO 0.8827
141 MNM 0.8823
142 XYP 0.8822
143 DBJ 0.8818
144 CN0 0.8812
145 G1P 0.8797
146 NDG 0.8795
147 32O 0.8795
148 NTM 0.8794
149 1U6 0.8792
150 AFR 0.8789
151 ABE 0.8788
152 MT5 0.8786
153 SWA 0.8783
154 H62 0.8776
155 XYS 0.8776
156 SF6 0.8773
157 RXR 0.8769
158 H6B 0.8766
159 GFP 0.8764
160 289 0.8763
161 3RI 0.8755
162 82I 0.8747
163 HMQ 0.8747
164 ALA PRO 0.8743
165 2TQ 0.8741
166 GOO 0.8741
167 6LW 0.8733
168 12M 0.8732
169 4XR 0.8731
170 AIN 0.8730
171 NGT 0.8729
172 ICT 0.8726
173 VC2 0.8725
174 VOH 0.8722
175 OXZ 0.8721
176 GCW 0.8713
177 PRZ 0.8713
178 UQ 0.8710
179 AUD 0.8706
180 64K 0.8705
181 3R9 0.8701
182 GP1 0.8698
183 GOG 0.8697
184 M3S 0.8697
185 HHA 0.8692
186 NGW 0.8687
187 F5B 0.8682
188 ARA 0.8680
189 B62 0.8680
190 DEE 0.8676
191 RM1 0.8670
192 9PY 0.8663
193 DFB 0.8660
194 AZF 0.8658
195 JFD 0.8652
196 AGK 0.8648
197 CIT 0.8647
198 4M4 0.8644
199 KOJ 0.8634
200 0MK 0.8631
201 260 0.8614
202 A65 0.8604
203 CIP 0.8600
204 PX7 0.8599
205 8WQ 0.8594
206 FDB 0.8592
207 LOG 0.8591
208 5WU 0.8588
209 MT0 0.8567
210 EUG 0.8563
211 RIP 0.8561
212 495 0.8554
213 FUB 0.8547
214 DFU 0.8542
Ligand no: 2; Ligand: SGC SGC SGC BGC; Similar ligands found: 1
No: Ligand Similarity coefficient
1 SGC SGC SGC BGC 1.0000
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OC7; Ligand: MA3; 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: 1oc7.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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