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.USA V. 112 E2991 2015
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.USA V. 112 E2991 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 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 1068 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 922 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: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 RCD 1 1
2 ACX 1 1
3 BCD 1 1
4 4CQ 0.529412 0.911765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4D5B; Ligand: ACX; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4D5B; Ligand: ACX; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 4d5b.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4FFG 0U8 0.01193 0.40028 2.35988
2 1ZB6 GST 0.007279 0.40729 2.9316
3 2FTB OLA 0.01001 0.40732 13.6
4 4P8K 38C 0.02717 0.40656 16.8142
5 4P8K FAD 0.02635 0.40656 16.8142
6 3G08 FEE 0.02701 0.40268 19.1919
Pocket No.: 3; Query (leader) PDB : 4D5B; Ligand: ACX; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4D5B; Ligand: ACX; Similar sites found: 5
This union binding pocket(no: 4) in the query (biounit: 4d5b.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AVR OGA 0.02847 0.40397 2.65487
2 2CDO GAL AAL GAL AAL GAL AAL 0.008573 0.42195 3.125
3 3LVW GSH 0.01464 0.40109 4.71976
4 2AG4 LP3 0.0284 0.40501 11.5854
5 2AG4 OLA 0.02579 0.40501 11.5854
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