Receptor
PDB id Resolution Class Description Source Keywords
1UP3 1.6 Å EC: 3.-.-.- STRUCTURE OF THE ENDOGLUCANASE CEL6 FROM MYCOBACTERIUM TUBER COMPLEX WITH METHYL-CELLOBIOSYL-4-DEOXY-4-THIO-BETA-D-CELLO1 .6 ANGSTROM MYCOBACTERIUM TUBERCULOSIS HYDROLASE GLYCOSIDE HYDROLASE FAMILY 6
Ref.: MYCOBACTERIUM TUBERCULOSIS STRAINS POSSESS FUNCTION CELLULASES. J.BIOL.CHEM. V. 280 20181 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PG A:388;
A:389;
A:390;
A:391;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
252.305 C11 H24 O6 COCCO...
MGL SGC BGC BGC B:1;
 Valid;
 none;
 submit data
696.673 n/a S(C1C...
SO4 A:385;
A:386;
A:387;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UOZ 1.1 Å EC: 3.-.-.- STRUCTURE OF THE ENDOGLUCANASE CEL6 FROM MYCOBACTERIUM TUBER COMPLEX WITH THIOCELLOPENTAOSE AT 1.1 ANGSTROM MYCOBACTERIUM TUBERCULOSIS HYDROLASE GLYCOSIDE HYDROLASE FAMILY 6
Ref.: MYCOBACTERIUM TUBERCULOSIS STRAINS POSSESS FUNCTION CELLULASES. J.BIOL.CHEM. V. 280 20181 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 1UP0 - BGC BGC n/a n/a
2 1UP3 - MGL SGC BGC BGC n/a n/a
3 1UOZ - SSG SGC SSG GLC n/a n/a
4 1UP2 - IFM BGC n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 1UP0 - BGC BGC n/a n/a
2 1UP3 - MGL SGC BGC BGC n/a n/a
3 1UOZ - SSG SGC SSG GLC n/a n/a
4 1UP2 - IFM BGC n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 2BOD - MGL SGC BGC BGC n/a n/a
2 2BOG - MGL SGC BGC BGC n/a n/a
3 2BOF - BGC BGC BGC BGC n/a n/a
4 1UP0 - BGC BGC n/a n/a
5 1UP3 - MGL SGC BGC BGC n/a n/a
6 1UOZ - SSG SGC SSG GLC n/a n/a
7 1UP2 - IFM BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MGL SGC BGC BGC; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 MGL SGC BGC BGC 1 1
2 GTM BGC BGC 0.876923 1
3 MGL SGC SGC GLC 0.774648 1
4 GTM BGC BGC GDA 0.675325 0.808511
5 MGL GAL 0.666667 0.921053
6 SGC BGC SGC BGC SGC BGC SGC BGC 0.653333 0.947368
7 V3P BGC BGC 0.576471 0.8
8 SGC BGC SGC BGC SGC BGC SGC BGC SGC 0.567901 0.947368
9 GS1 SGC BGC SGC 0.560976 0.947368
10 MA3 SGC SSG SSG BGC 0.547945 1
11 GTM SGC SGC BGC 0.547945 1
12 BGC GLA GAL 0.5 0.868421
13 MGL SGC 0.493151 1
14 MA3 MA2 0.493151 0.9
15 10M 0.46988 0.804348
16 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.465753 0.868421
17 GLC GLC GLC GLC BGC GLC GLC 0.465753 0.868421
18 MAN BMA BMA BMA BMA BMA BMA 0.465753 0.868421
19 MBG A2G 0.4625 0.7
20 MBG GLA 0.457143 0.921053
21 GLC EDO GLC 0.453333 0.825
22 GLC NBU GAL GLA 0.45 0.790698
23 BGC 5VQ GAL GLA 0.448718 0.829268
24 BGC XGP 0.441558 0.702128
25 U2A BGC 0.44 1
26 G2I 0.439024 0.6875
27 G3I 0.439024 0.6875
28 MBG GAL 0.438356 0.921053
29 BGC BGC BGC BGC BGC BGC BGC BGC 0.432099 0.868421
30 MAN BMA BMA 0.43038 0.825
31 G2F SHG BGC BGC 0.43038 0.785714
32 6UZ 0.423529 0.75
33 DMU 0.421687 0.73913
34 UMQ 0.421687 0.73913
35 LMU 0.421687 0.73913
36 BGC OXZ BGC 0.421687 0.622642
37 LMT 0.421687 0.73913
38 BGC GAL GLA 0.417722 0.868421
39 Z4R MAN 0.415584 1
40 GYP 0.415385 0.842105
41 AMG 0.415385 0.842105
42 MBG 0.415385 0.842105
43 MMA 0.415385 0.842105
44 G2F BGC BGC BGC BGC BGC 0.414634 0.767442
45 XYS GLC GLC 0.411765 0.846154
46 FRU BGC BGC BGC 0.409639 0.767442
47 BQZ 0.405797 0.789474
48 SOR GLC GLC 0.4 0.846154
49 GPM GLC 0.4 0.6875
Similar Ligands (3D)
Ligand no: 1; Ligand: MGL SGC BGC BGC; Similar ligands found: 4
No: Ligand Similarity coefficient
1 MGL SGC GLC GLC 0.9793
2 BGC BGC BGC BGC 0.9414
3 GLC BGC BGC BGC 0.8720
4 BMA BMA BMA BMA 0.8614
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UOZ; Ligand: SSG SGC SSG GLC; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1uoz.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4AVO BGC BGC BGC BGC BGC BGC 41.5873
2 4A05 BGC BGC 42.5397
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