Receptor
PDB id Resolution Class Description Source Keywords
4D5B 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CYMA FROM KLEBSIELLA OXYTOCA KLEBSIELLA OXYTOCA TRANSPORT PROTEIN OUTER MEMBRANE CHANNEL CYCLODEXTRIN TRANBETA BARREL
Ref.: OUTER-MEMBRANE TRANSLOCATION OF BULKY SMALL MOLECUL PASSIVE DIFFUSION. PROC. NATL. ACAD. SCI. V. 112 E2991 2015 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACX A:1325;
B:1325;
A:1326;
B:1326;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
972.844 C36 H60 O30 C([C@...
C8E A:1333;
A:1336;
A:1334;
A:1328;
A:1331;
B:1341;
B:1328;
A:1337;
A:1339;
B:1334;
B:1337;
B:1335;
B:1332;
B:1340;
B:1342;
B:1333;
B:1336;
B:1338;
B:1329;
B:1339;
B:1343;
A:1329;
A:1330;
B:1330;
A:1338;
A:1332;
B:1327;
A:1335;
B:1331;
A:1327;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
306.438 C16 H34 O5 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4D5B 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CYMA FROM KLEBSIELLA OXYTOCA KLEBSIELLA OXYTOCA TRANSPORT PROTEIN OUTER MEMBRANE CHANNEL CYCLODEXTRIN TRANBETA BARREL
Ref.: OUTER-MEMBRANE TRANSLOCATION OF BULKY SMALL MOLECUL PASSIVE DIFFUSION. PROC. NATL. ACAD. SCI. V. 112 E2991 2015 U.S.A.
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4D5B - ACX C36 H60 O30 C([C@@H]1[....
2 4D5D - BCD C42 H70 O35 C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4D5B - ACX C36 H60 O30 C([C@@H]1[....
2 4D5D - BCD C42 H70 O35 C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4D5B - ACX C36 H60 O30 C([C@@H]1[....
2 4D5D - BCD C42 H70 O35 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACX; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 RCD 1 1
2 BCD 1 1
3 GLC GLC GLC GLC GLC GLC 1 1
4 GLC GLC GLC GLC GLC GLC GLC 1 1
5 GLC GLC GLC GLC GLC GLC GLC GLC 1 1
6 ACX 1 1
7 4CQ 0.529412 0.911765
8 GLC GLC GLC GLC 0.510638 0.939394
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4D5B; Ligand: ACX; 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: 4d5b.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4D5B; Ligand: ACX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4d5b.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4D5B; Ligand: ACX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4d5b.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4D5B; Ligand: ACX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4d5b.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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