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Receptor
PDB id Resolution Class Description Source Keywords
4CPB 1.57 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF LECA IN COMPLEX WITH A DIVALENT GALACTOSIDE AT 1.57 ANGSTROM IN MAGNESIUM PSEUDOMONAS AERUGINOSA SUGAR BINDING PROTEIN GALACTOSE BINDING SUGAR BASED INHIBI
Ref.: A LECA LIGAND IDENTIFIED FROM A GALACTOSIDE-CONJUGA INHIBITS HOST CELL INVASION BY PSEUDOMONAS AERUGINO ANGEW.CHEM.INT.ED.ENGL. V. 53 8885 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL CN8 B:1123;
A:1123;
D:1124;
C:1123;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
412.467 n/a S(c1c...
2PE D:1122;
Invalid;
none;
submit data
414.488 C18 H38 O10 C(COC...
CA A:1122;
D:1123;
B:1122;
C:1122;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
EDO B:1125;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PEG A:1125;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
CL D:1126;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CPB 1.57 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF LECA IN COMPLEX WITH A DIVALENT GALACTOSIDE AT 1.57 ANGSTROM IN MAGNESIUM PSEUDOMONAS AERUGINOSA SUGAR BINDING PROTEIN GALACTOSE BINDING SUGAR BASED INHIBI
Ref.: A LECA LIGAND IDENTIFIED FROM A GALACTOSIDE-CONJUGA INHIBITS HOST CELL INVASION BY PSEUDOMONAS AERUGINO ANGEW.CHEM.INT.ED.ENGL. V. 53 8885 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 4CPB - GAL CN8 n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 4CPB - GAL CN8 n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 4CPB - GAL CN8 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL CN8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL CN8 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CPB; Ligand: GAL CN8; Similar sites found with APoc: 34
This union binding pocket(no: 1) in the query (biounit: 4cpb.bio3) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5VOM 9GY None
2 1WVC CTP 1.65289
3 1VE3 SAM 2.47934
4 2A8X FAD 3.30579
5 4M52 FAD 3.30579
6 3NEM AMO 3.30579
7 5N9T 8QQ 4.13223
8 4R1S NAP 4.13223
9 3FZG SAM 4.13223
10 3ZV6 NAD 5.78512
11 5V3Y 5V8 6.61157
12 4A4X JUP 6.61157
13 4RFR RHN 6.61157
14 5XVG 8FX 7.43802
15 4JNA FAD 7.43802
16 1NNU NAD 8.26446
17 1NNU TCT 8.26446
18 2VZZ SCA 8.26446
19 4R8L ASP 8.26446
20 4QYS PLP SEP 8.26446
21 3HWW AKG 9.09091
22 4S00 AKR 9.09091
23 5XNC MTA 9.91736
24 1ODM ASV 9.91736
25 5W0N 2KH 10.7438
26 2CFC NAD 10.7438
27 4LZJ 22H 10.7438
28 6MB9 NMY 14.876
29 6MB9 COA 14.876
30 4CIB 7UZ 15.7025
31 5EFQ ADP 17.3554
32 3LOO B4P 25.6198
33 2CET PGI 28.9256
34 5OFI 9TQ 47.9339
Pocket No.: 2; Query (leader) PDB : 4CPB; Ligand: GAL CN8; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 4cpb.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2CJF RP4 None
2 1TD2 PXL None
3 4PVD NDP 2.47934
4 4EIL CB3 2.47934
5 1GWC GTX 3.30579
6 3HQP OXL 4.13223
7 6GCB GSH 4.95868
8 4S1B 2BA 4.95868
9 1SR7 MOF 5.78512
10 3BGD PM6 5.78512
11 3IU9 T07 6.61157
12 4G6I RS3 6.61157
13 2Q4W FAD 7.43802
14 4NTC FAD 7.43802
15 5MGZ SAH 7.43802
16 6ARJ BW4 8.26446
17 3CRZ NAP 8.26446
18 6F9Q NAD 8.26446
19 2OAZ I96 9.09091
20 1QZY TDE 9.09091
21 2PIA FMN 11.5702
22 2QRD ATP 13.2231
23 2WFG ZZB 14.876
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