Receptor
PDB id Resolution Class Description Source Keywords
1F9D 2.3 Å EC: 3.2.1.4 CRYSTAL STRUCTURE OF THE CELLULASE CEL48F FROM C. CELLULOLYT COMPLEX WITH CELLOTETRAOSE CLOSTRIDIUM CELLULOLYTICUM CELLULASE PROTEIN-CELLOTETRAOSE COMPLEX HYDROLASE
Ref.: CRYSTAL STRUCTURES OF THE CELLULASE CEL48F IN COMPL INHIBITORS AND SUBSTRATES GIVE INSIGHTS INTO ITS PR ACTION BIOCHEMISTRY V. 39 11238 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:2000;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
GLC GLC GLC GLC C:1;
Valid;
none;
submit data
648.564 n/a OCC1O...
GLC GLC GLC GLC GLC B:1;
Valid;
none;
submit data
828.72 n/a O(CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G9J 1.9 Å EC: 3.2.1.4 X-TAL STRUCTURE OF THE MUTANT E44Q OF THE CELLULASE CEL48F I WITH A THIOOLIGOSACCHARIDE CLOSTRIDIUM CELLULOLYTICUM ALPHA-ALPHA-6-BARREL CELLULASE THIOOLIGOSACCHARIDE HYDROL
Ref.: STRUCTURES OF MUTANTS OF CELLULASE CEL48F OF CLOSTR CELLULOLYTICUM IN COMPLEX WITH LONG HEMITHIOCELLOOLIGOSACCHARIDES GIVE RISE TO A NEW VI SUBSTRATE PATHWAY DURING PROCESSIVE ACTION J.MOL.BIOL. V. 375 499 2008
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 1FBO - GLO GLC n/a n/a
2 1F9O - V3P BGC BGC n/a n/a
3 1FAE - GLC GLC n/a n/a
4 1FBW - GLC GLC GLC n/a n/a
5 1FCE - MGL SGC BGC BGC n/a n/a
6 2QNO - SGC BGC SGC BGC SGC BGC SGC BGC SGC n/a n/a
7 1F9D - GLC GLC GLC GLC n/a n/a
8 1G9J - SGC BGC SGC BGC SGC BGC SGC BGC n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1FBO - GLO GLC n/a n/a
2 1F9O - V3P BGC BGC n/a n/a
3 1FAE - GLC GLC n/a n/a
4 1FBW - GLC GLC GLC n/a n/a
5 1FCE - MGL SGC BGC BGC n/a n/a
6 2QNO - SGC BGC SGC BGC SGC BGC SGC BGC SGC n/a n/a
7 1F9D - GLC GLC GLC GLC n/a n/a
8 1G9J - SGC BGC SGC BGC SGC BGC SGC BGC n/a n/a
9 5YJ6 - 33O C26 H54 O14 C(COCCOCCO....
10 1L2A - BGC BGC BGC BGC BGC BGC n/a n/a
11 1L1Y - BGC BGC n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 1FBO - GLO GLC n/a n/a
2 1F9O - V3P BGC BGC n/a n/a
3 1FAE - GLC GLC n/a n/a
4 1FBW - GLC GLC GLC n/a n/a
5 1FCE - MGL SGC BGC BGC n/a n/a
6 2QNO - SGC BGC SGC BGC SGC BGC SGC BGC SGC n/a n/a
7 1F9D - GLC GLC GLC GLC n/a n/a
8 1G9J - SGC BGC SGC BGC SGC BGC SGC BGC n/a n/a
9 4XWM - BGC BGC n/a n/a
10 4FUS - BGC BGC n/a n/a
11 5YJ6 - 33O C26 H54 O14 C(COCCOCCO....
12 1L2A - BGC BGC BGC BGC BGC BGC n/a n/a
13 1L1Y - BGC BGC n/a n/a
14 4JJJ - BGC BGC BGC BGC BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC GLC GLC GLC; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC GLC 1 1
2 GLC GLC GLC GLC GLC GLC GLC 0.510638 0.939394
3 GLC GLC GLC GLC GLC GLC 0.510638 0.939394
4 GLC GLC GLC GLC GLC GLC GLC GLC 0.510638 0.939394
5 4PW 0.5 0.777778
Ligand no: 2; Ligand: GLC GLC GLC GLC GLC; Similar ligands found: 143
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC GLC GLC 1 1
2 BGC GLC GLC GLC 1 1
3 BGC GLC GLC 0.929825 1
4 BMA BMA BMA BMA GLA 0.825397 1
5 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.769231 1
6 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.741379 1
7 GLC GLC GLC GLC BGC GLC GLC 0.741379 1
8 MAN BMA BMA BMA BMA BMA BMA 0.741379 1
9 BGC BGC BGC XYS 0.704225 0.942857
10 BGC BGC BGC BGC BGC BGC BGC BGC 0.641791 1
11 BGC GLC GLC GLC GLC 0.639344 1
12 BGC GLC GLC GLC GLC GLC 0.639344 1
13 BGC BGC BGC XYS BGC XYS XYS 0.631579 0.942857
14 BGC BGC BGC XYS XYS GAL GAL 0.625 0.942857
15 BGC BGC BGC BGC BGC XYS 0.623377 0.942857
16 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.623377 0.942857
17 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.623377 0.942857
18 GLC GLC GLC 0.614286 0.942857
19 BMA MAN MAN 0.61194 1
20 BGC BGC BGC BGC 0.611111 1
21 BGC BGC BGC XYS BGC XYS 0.597403 0.942857
22 BGC GAL GLA 0.58209 1
23 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.581395 0.942857
24 BGC BGC BGC XYS BGC XYS XYS GAL 0.581395 0.942857
25 BGC GLA GAL 0.57377 1
26 BGC GAL NGA GAL 0.551282 0.733333
27 G2F SHG BGC BGC 0.550725 0.891892
28 BMA BMA BMA BMA 0.549296 0.941176
29 AHR AHR AHR AHR 0.548387 0.857143
30 AHR AHR AHR AHR AHR AHR 0.548387 0.857143
31 AHR AHR AHR AHR AHR 0.548387 0.857143
32 NAG GAL BGC GAL 0.544304 0.733333
33 GLC GLC AC1 0.542857 0.744186
34 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.542857 0.970588
35 BGC BGC XYS BGC XYS XYS GAL 0.54023 0.942857
36 BGC GAL NGA 0.539474 0.733333
37 BMA BMA BMA BMA GLA BMA GLA 0.536585 0.916667
38 BGC BGC BGC XYS BGC XYS GAL 0.534884 0.942857
39 BGC BGC XYS XYS GAL 0.529412 0.942857
40 BGC 5VQ GAL GLA 0.528571 0.891892
41 GLC GLC FRU 0.525641 0.868421
42 AHR AHR 0.52459 0.857143
43 MAN MAN MAN MAN MAN MAN MAN 0.52439 1
44 MMA MAN 0.523077 0.942857
45 BGC GAL NAG NAG GAL GAL 0.522222 0.6875
46 GLC GLC XYS XYS 0.52 0.914286
47 GLC EDO GLC 0.514706 0.942857
48 BGC GLC AGL GLC GLC GLC 0.511905 0.717391
49 BGC GAL GLA NGA GAL 0.511905 0.733333
50 MAN BMA BMA 0.507042 0.942857
51 MMA MAN MAN 0.506849 0.942857
52 GLC NBU GAL GLA 0.506849 0.846154
53 BGC BGC XYS GAL 0.506329 0.942857
54 MGL GAL 0.5 0.942857
55 MAN MAN MAN 0.493671 0.970588
56 6SA 0.49 0.733333
57 NAG NAG MAN MAN MAN 0.48913 0.6875
58 G2F BGC BGC BGC BGC BGC 0.486486 0.868421
59 MAN MAN BMA 0.486486 0.942857
60 BGC GAL GLA NGA 0.482353 0.733333
61 BGC XGP 0.478873 0.785714
62 BGC BGC GLC BGC XYS BGC XYS XYS 0.47561 0.916667
63 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.473684 0.733333
64 GLC GAL BGC FUC 0.473684 0.970588
65 BGC GAL FUC 0.473684 0.970588
66 GLC GLC GLC G6D ACI GLC GLC 0.472527 0.733333
67 H1M MAN MAN 0.468354 0.868421
68 BGC BGC BGC XYS XYS GAL 0.466667 0.916667
69 BGC GAL NAG GAL 0.464286 0.733333
70 BGC GAL FUC GLA 0.463415 0.970588
71 FRU BGC BGC BGC 0.460526 0.868421
72 BGC Z9D 0.457143 0.970588
73 1GN ACY GAL 1GN BGC ACY GAL BGC 0.456522 0.6875
74 G3I 0.454545 0.767442
75 LMU 0.454545 0.785714
76 DMU 0.454545 0.785714
77 UMQ 0.454545 0.785714
78 BGC OXZ BGC 0.454545 0.6875
79 LMT 0.454545 0.785714
80 G2I 0.454545 0.767442
81 GLC GLC AC1 GLC GLC GLC 0.452632 0.702128
82 GLC GLC AGL HMC GLC 0.452632 0.702128
83 AAO 0.452632 0.733333
84 GLC GLC G6D GLC ACI GLC 0.452632 0.702128
85 ARE 0.452632 0.733333
86 BMA MAN MAN MAN MAN 0.452381 0.942857
87 GPM GLC 0.452055 0.767442
88 BMA NGT MAN MAN 0.450549 0.66
89 FRU GLC GLA 0.448718 0.891892
90 GAL GLA 0.447761 1
91 MAN BMA MAN MAN MAN MAN MAN 0.444444 0.942857
92 GLC FRU GLA GLA 0.443038 0.891892
93 XYS GLC GLC 0.443038 0.970588
94 GLC FRU GLA GLA GLA 0.443038 0.891892
95 FUC GAL 0.442857 0.941176
96 GLC GAL EMB GAL MEC 0.442105 0.622642
97 NAG BMA MAN MAN MAN MAN 0.44086 0.733333
98 BGC SGA 0.44 0.66
99 BMA MAN MAN MAN 0.439024 0.916667
100 BGC GLC AC1 0.438776 0.702128
101 6UZ 0.4375 0.846154
102 LAG 0.4375 0.6
103 GLC GLC GLC SGC PO4 GLC 0.43617 0.66
104 NBG BGC BGC XYS BGC XYS XYS 0.434783 0.702128
105 NDG BMA MAN MAN NAG MAN MAN 0.432692 0.6875
106 GLC GLC G6D ADH GLC GLC 0.432099 0.717391
107 GAL GLC GLD ACI 0.431818 0.733333
108 GLC GLC AGL HMC 0.431579 0.717391
109 GLC BGC G6D ACI 0.428571 0.733333
110 GAL SO4 GAL 0.428571 0.66
111 TXT 0.426966 0.767442
112 NAG GAL 0.426667 0.733333
113 QV4 0.425532 0.733333
114 Z9N GLC 0.424658 0.842105
115 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.424242 0.733333
116 BGC GAL NAG 0.423529 0.733333
117 BQZ 0.421875 0.909091
118 LSE 0.419753 0.6875
119 BGC BGC BGC BGC BGC 0.416667 1
120 RCB 0.416667 0.622642
121 BGC BGC BGC 0.416667 1
122 BGC BGC BGC BGC BGC BGC 0.416667 1
123 GLC BGC BGC BGC 0.416667 1
124 GLC FRU GLA 0.416667 0.891892
125 BGC BGC BGC BGC BGC BGC BGC 0.416667 1
126 NDG GLA GLC NAG GLC RAM 0.415094 0.673469
127 SOR GLC GLC 0.4125 0.970588
128 CM5 0.411765 0.891892
129 BMA MAN NAG 0.411765 0.733333
130 BGC 4MU BGC BGC BGC 0.411111 0.767442
131 GLC GLC G6D ACI 0.410526 0.702128
132 BGC FUC GAL 0.410256 0.970588
133 GLC BGC FUC GAL 0.410256 0.970588
134 NGB 0.409639 0.622642
135 GLO GLC GLC GLC 0.406977 0.942857
136 MA4 0.406977 0.891892
137 BMA MAN MAN NAG GAL NAG 0.405941 0.6875
138 GAL NAG 0.405063 0.733333
139 NAG NAG BMA MAN MAN MAN MAN 0.40367 0.634615
140 GLC BGC BGC 0.402439 0.942857
141 NAG BMA MAN MAN NAG GAL NAG GAL 0.401961 0.673469
142 GAL NAG GAL 0.4 0.733333
143 BGC 4MU BGC 0.4 0.767442
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GLC GLC GLC; Similar ligands found: 10
No: Ligand Similarity coefficient
1 BGC GLC GLC GLC 0.9840
2 GLC GLC AC1 0.9642
3 GLC G6D ADH GLC 0.9064
4 GLC GAL GLD ACI 0.9008
5 GLC G6D ACI GLC 0.8960
6 BGC GLC AC1 0.8951
7 GLC GLC DAF 0.8904
8 GLO GLC GLC GLC 0.8881
9 GLC GLC GLC BGC 0.8817
10 SOR GLC GLC GLC 0.8761
Ligand no: 2; Ligand: GLC GLC GLC GLC GLC; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G9J; Ligand: SGC BGC SGC BGC SGC BGC SGC BGC; 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: 1g9j.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
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