Receptor
PDB id Resolution Class Description Source Keywords
5o9y 1.57 Å EC: 2.4.1.- CRYSTAL STRUCTURE OF SCGAS2 IN COMPLEX WITH COMPOUND 11 SACCHAROMYCES CEREVISIAE S288C ASPERGILLUS FUMIGATUS AFGEL4 SCGAS2 TRANSGLYCOSYLASES GLUCANOSYLTRANSFERASES CELL WALL REMODELING FUNGAL CELL WTRANSFERASE
Ref.: INHIBITORS AGAINST FUNGAL CELL WALL REMODELING ENZY CHEMMEDCHEM V. 13 128 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:612;
A:613;
A:611;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
EDO A:610;
A:602;
A:606;
A:605;
A:607;
A:604;
A:603;
A:608;
A:609;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
9PN A:601;
 Valid;
 none;
 Kd = 4.6 uM
675.659 C28 H43 N4 O15 c1cc[...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OA6 1.94 Å EC: 2.4.1.- CRYSTAL STRUCTURE OF SCGAS2 IN COMPLEX WITH COMPOUND 12 SACCHAROMYCES CEREVISIAE S288C TRANSFERASE
Ref.: INHIBITORS AGAINST FUNGAL CELL WALL REMODELING ENZY CHEMMEDCHEM V. 13 128 2018
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 5OA2 Kd = 9.8 uM 9PW C28 H41 N4 O18 c1cc(ccc1C....
2 5O9Q Kd = 6.2 uM 9PH C28 H41 N3 O16 c1ccc(cc1)....
3 5O9Y Kd = 4.6 uM 9PN C28 H43 N4 O15 c1cc[n+](c....
4 5O9O Kd = 13 uM 9PB C32 H43 N3 O16 c1ccc2cc(c....
5 2W63 - BGC BGC BGC BGC n/a n/a
6 5OA6 Kd = 3.1 uM 9PT C32 H45 N4 O15 c1ccc2c(c1....
7 5O9R Kd = 4.09 uM 9PK C26 H39 N3 O16 S c1cc(sc1)C....
8 2W62 - BGC BGC BGC BGC BGC n/a n/a
9 5O9P Kd = 8.06 uM 9P8 C27 H40 N4 O16 c1ccnc(c1)....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 5OA2 Kd = 9.8 uM 9PW C28 H41 N4 O18 c1cc(ccc1C....
2 5O9Q Kd = 6.2 uM 9PH C28 H41 N3 O16 c1ccc(cc1)....
3 5O9Y Kd = 4.6 uM 9PN C28 H43 N4 O15 c1cc[n+](c....
4 5O9O Kd = 13 uM 9PB C32 H43 N3 O16 c1ccc2cc(c....
5 2W63 - BGC BGC BGC BGC n/a n/a
6 5OA6 Kd = 3.1 uM 9PT C32 H45 N4 O15 c1ccc2c(c1....
7 5O9R Kd = 4.09 uM 9PK C26 H39 N3 O16 S c1cc(sc1)C....
8 2W62 - BGC BGC BGC BGC BGC n/a n/a
9 5O9P Kd = 8.06 uM 9P8 C27 H40 N4 O16 c1ccnc(c1)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5OA2 Kd = 9.8 uM 9PW C28 H41 N4 O18 c1cc(ccc1C....
2 5O9Q Kd = 6.2 uM 9PH C28 H41 N3 O16 c1ccc(cc1)....
3 5O9Y Kd = 4.6 uM 9PN C28 H43 N4 O15 c1cc[n+](c....
4 5O9O Kd = 13 uM 9PB C32 H43 N3 O16 c1ccc2cc(c....
5 2W63 - BGC BGC BGC BGC n/a n/a
6 5OA6 Kd = 3.1 uM 9PT C32 H45 N4 O15 c1ccc2c(c1....
7 5O9R Kd = 4.09 uM 9PK C26 H39 N3 O16 S c1cc(sc1)C....
8 2W62 - BGC BGC BGC BGC BGC n/a n/a
9 5O9P Kd = 8.06 uM 9P8 C27 H40 N4 O16 c1ccnc(c1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9PN; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 9PN 1 1
2 9PT 0.68932 0.985507
3 9PH 0.594059 0.913043
4 9PK 0.582524 0.875
5 9P8 0.572816 0.913043
6 9PW 0.531532 0.842105
7 9PB 0.526786 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: 9PN; 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 : 5OA6; Ligand: 9PT; 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: 5oa6.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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