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Receptor
PDB id Resolution Class Description Source Keywords
5B5S 1.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A CARBOHYDRATE ESTERASE FAMILY 3 FROM T CELLULOLYTICUS TALAROMYCES CELLULOLYTICUS BIOMASS CARBOHYDRATE ESTERASE CATALYTIC TRIAD DISULFIDE BSACCHARIFICATION XYLANASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF AN ACETYLESTERASE FROM TALAROM CELLULOLYTICUS AND THE IMPORTANCE OF A DISULFIDE BO THE ACTIVE SITE FEBS LETT. V. 589 1200 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:303;
A:304;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CA A:302;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
BOG A:301;
Valid;
none;
submit data
292.369 C14 H28 O6 CCCCC...
SO3 A:305;
Invalid;
none;
submit data
80.063 O3 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5B5S 1.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A CARBOHYDRATE ESTERASE FAMILY 3 FROM T CELLULOLYTICUS TALAROMYCES CELLULOLYTICUS BIOMASS CARBOHYDRATE ESTERASE CATALYTIC TRIAD DISULFIDE BSACCHARIFICATION XYLANASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF AN ACETYLESTERASE FROM TALAROM CELLULOLYTICUS AND THE IMPORTANCE OF A DISULFIDE BO THE ACTIVE SITE FEBS LETT. V. 589 1200 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5B5S - BOG C14 H28 O6 CCCCCCCCO[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5B5S - BOG C14 H28 O6 CCCCCCCCO[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5B5S - BOG C14 H28 O6 CCCCCCCCO[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BOG; Similar ligands found: 82
No: Ligand ECFP6 Tc MDL keys Tc
1 HSJ 1 1
2 BOG 1 1
3 BNG 1 1
4 KGM 0.976744 1
5 B7G 0.976744 1
6 BHG 0.909091 0.975
7 GLC HEX 0.909091 0.975
8 JZR 0.909091 0.975
9 AFO 0.886364 0.904762
10 DEG 0.76087 0.9
11 LMU 0.719298 0.952381
12 UMQ 0.719298 0.952381
13 DMU 0.719298 0.952381
14 LMT 0.719298 0.952381
15 XNS 0.637931 0.904762
16 DR4 0.637931 0.904762
17 FK9 0.607143 0.904762
18 GLA GAL GLC NBU 0.548387 0.880952
19 BHE 0.545455 0.930233
20 BGB 0.542857 0.930233
21 EBQ 0.537037 0.829268
22 BGL 0.526316 1
23 EBG 0.509091 0.785714
24 6UZ 0.507463 0.795455
25 OPM MAN MAN 0.507246 0.928571
26 4YA 0.492537 0.930233
27 FUC BHG 0.492537 0.930233
28 BHG FUC 0.492537 0.930233
29 AOG FUC 0.485714 0.769231
30 FEE 0.480519 0.754717
31 GLA GAL BGC 5VQ 0.47619 0.833333
32 GM3 0.473684 0.769231
33 MA4 0.465753 0.833333
34 F61 0.461538 0.754717
35 AGH 0.461538 0.754717
36 0SH 0.461538 0.754717
37 PBS 0.461538 0.754717
38 DA8 0.458333 0.930233
39 10M 0.457143 0.888889
40 RGG 0.454545 0.731707
41 CM5 0.452055 0.833333
42 SOG 0.45 0.883721
43 MAN MMA 0.440678 0.744186
44 AMG 0.44 0.756098
45 GYP 0.44 0.756098
46 MBG 0.44 0.756098
47 MMA 0.44 0.756098
48 AIG FUC 0.43662 0.769231
49 MAL EDO 0.435484 0.744186
50 03F 0.433735 0.740741
51 HTG 0.433333 0.883721
52 AD7 0.432432 0.769231
53 BGA 0.428571 0.727273
54 GAL SPH NER 0.428571 0.754717
55 MLB 0.423729 0.738095
56 GAL GLC 0.423729 0.738095
57 MAN BMA 0.423729 0.738095
58 GLA BMA 0.423729 0.738095
59 GLA GLC 0.423729 0.738095
60 BMA GLA 0.423729 0.738095
61 MAN MAN 0.423729 0.738095
62 GLC GLC 0.423729 0.738095
63 BGC GLC 0.423729 0.738095
64 GLC BGC 0.423729 0.738095
65 LAK 0.423729 0.738095
66 GLA BGC 0.423729 0.738095
67 BGC GLA 0.423729 0.738095
68 GAL GAL 0.423729 0.738095
69 BMA MAN 0.423729 0.738095
70 1O2 0.421687 0.909091
71 MK0 0.421053 0.784314
72 TRE 0.42 0.738095
73 GLA EGA 0.419355 0.785714
74 DGD 0.416667 0.888889
75 3TF 0.416667 0.909091
76 JLS 0.413793 0.740741
77 DLG FUC 0.410959 0.930233
78 GLC GLC GLC GLC BGC 0.409836 0.738095
79 GLC GLC GLC 0.409836 0.738095
80 BMA MAN MAN 0.409836 0.738095
81 MAN MAN MAN 0.409836 0.738095
82 GLC GLC GLC GLC GLC BGC 0.409836 0.738095
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5B5S; Ligand: BOG; Similar sites found with APoc: 23
This union binding pocket(no: 1) in the query (biounit: 5b5s.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1O6Z NAD 2.89855
2 5W7C DAO FTT 4.34783
3 2BSA NAP 4.34783
4 1H74 ADP 4.34783
5 3DST GRG 4.34783
6 1H74 ILE 4.34783
7 2AMV BIN 4.83092
8 6EQ8 BQZ 5.31401
9 5W7D MYR 5.7971
10 2X7I CIT 5.7971
11 5W7B PA1 PO4 FTT FTT GCS FTT PO4 KDO MYR 6.28019
12 5JIL 6KL 6.76329
13 2X75 AMP 6.76329
14 3ZKN WZV 6.76329
15 4FDU IHS 7.24638
16 1N4H REA 7.24638
17 4M82 NGB 7.72947
18 5M77 7K2 7K3 10.1449
19 2Q4H AMP 10.1449
20 1F06 NDP 10.628
21 2W5T GP9 11.1111
22 5K0A FAD 13.0435
23 1V2G OCA 27.8947
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