Receptor
PDB id Resolution Class Description Source Keywords
1KFG 1.9 Å EC: 3.2.1.4 THE X-RAY CRYSTAL STRUCTURE OF CEL9G FROM CLOSTRIDIUM CELLUL COMPLEXED WITH A THIO-OLIGOSACCHARIDE INHIBITOR CLOSTRIDIUM CELLULOLYTICUM ENDOGLUCANASE FAMILY 9 THIO-OLIGOSACCHARIDE CELLULOSE BINDOMAIN (ALPHA-ALPHA)6-BARREL HYDROLASE
Ref.: THE X-RAY CRYSTAL STRUCTURE OF THE MULTIDOMAIN ENDO CEL9G FROM CLOSTRIDIUM CELLULOLYTICUM COMPLEXED WIT AND SYNTHETIC CELLO-OLLIGOSACCHARIDES J.BACTERIOL. V. 185 4127 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:9015;
A:9017;
B:9014;
B:9016;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
GOL A:5010;
A:5011;
B:5009;
B:5012;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:9019;
A:9020;
A:9022;
B:9021;
B:9023;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NI B:9018;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
TRS A:5013;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
GS1 SGC BGC SGC C:1;
D:1;
Valid;
Valid;
none;
none;
submit data
714.78 n/a S(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GA2 1.7 Å EC: 3.2.1.4 THE CRYSTAL STRUCTURE OF ENDOGLUCANASE 9G FROM CLOSTRIDIUM CELLULOLYTICUM COMPLEXED WITH CELLOBIOSE CLOSTRIDIUM CELLULOLYTICUM ENDOGLUCANASE CELLULASE 9G CELLOBIOSE COMPLEX CELLULOSE BDOMAIN (ALPHA-ALPHA)6-BARREL HYDROLASE
Ref.: X-RAY CRYSTAL STRUCTURE OF THE MULTIDOMAIN ENDOGLUC CEL9G FROM CLOSTRIDIUM CELLULOLYTICUM COMPLEXED WIT AND SYNTHETIC CELLO-OLIGOSACCHARIDES J.BACTERIOL. V. 185 4127 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 1KFG - GS1 SGC BGC SGC n/a n/a
2 1GA2 - BGC BGC n/a n/a
3 1K72 - GLC C6 H12 O6 C([C@@H]1[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1KFG - GS1 SGC BGC SGC n/a n/a
2 1GA2 - BGC BGC n/a n/a
3 1K72 - GLC C6 H12 O6 C([C@@H]1[....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 1IA7 - BGC BGC n/a n/a
2 1JS4 - BGC BGC n/a n/a
3 4TF4 - GLC BGC BGC BGC n/a n/a
4 3TF4 - BGC BGC BGC n/a n/a
5 4DOE - BGC BGC BGC n/a n/a
6 1KFG - GS1 SGC BGC SGC n/a n/a
7 1GA2 - BGC BGC n/a n/a
8 1K72 - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GS1 SGC BGC SGC; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 GS1 SGC BGC SGC 1 1
2 SGC BGC SGC BGC SGC BGC SGC BGC SGC 0.767123 1
3 SGC BGC SGC BGC SGC BGC SGC BGC 0.575 1
4 MGL SGC BGC BGC 0.560976 0.947368
5 GTM BGC BGC 0.55 0.947368
6 GTM BGC BGC GDA 0.505747 0.765957
7 MGL SGC SGC GLC 0.488372 0.947368
8 MGL SGC 0.48 0.947368
9 V3P BGC BGC 0.446809 0.837209
10 MA1 GLC 0.44 0.944444
11 SSG SGC SSG GLC 0.417722 0.944444
Similar Ligands (3D)
Ligand no: 1; Ligand: GS1 SGC BGC SGC; Similar ligands found: 4
No: Ligand Similarity coefficient
1 BGC BGC BGC BGC 0.9179
2 GLC BGC BGC BGC 0.9111
3 BMA BMA BMA BMA 0.8731
4 XYP XYP XYP XYP 0.8593
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GA2; Ligand: BGC 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: 1ga2.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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