Receptor
PDB id Resolution Class Description Source Keywords
5A1S 2.5 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF THE SODIUM-DEPENDENT CITRATE SYMPORTER FORM SALMONELLA ENTERICA. SALMONELLA ENTERICA TRANSPORT PROTEIN MEMBRANE PROTEIN SYMPORTER TRANSPORTERCARBOXYLATE TRANSPORTER
Ref.: MECHANISM OF NA(+)-DEPENDENT CITRATE TRANSPORT FROM STRUCTURE OF AN ASYMMETRICAL CITS DIMER. ELIFE V. 4 09375 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MES D:1453;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
BOG D:1454;
A:1450;
A:1456;
C:1448;
C:1447;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
292.369 C14 H28 O6 CCCCC...
NA A:501;
D:502;
C:502;
B:502;
D:501;
A:502;
C:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
FLC B:1449;
A:1454;
C:1446;
A:1449;
D:1449;
A:1453;
B:1450;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
submit data
189.1 C6 H5 O7 C(C(=...
CL A:1452;
D:1451;
D:1452;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
UND A:1451;
D:1450;
Invalid;
Invalid;
none;
none;
submit data
156.308 C11 H24 CCCCC...
PTY A:1455;
Invalid;
none;
submit data
734.039 C40 H80 N O8 P CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A1S 2.5 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF THE SODIUM-DEPENDENT CITRATE SYMPORTER FORM SALMONELLA ENTERICA. SALMONELLA ENTERICA TRANSPORT PROTEIN MEMBRANE PROTEIN SYMPORTER TRANSPORTERCARBOXYLATE TRANSPORTER
Ref.: MECHANISM OF NA(+)-DEPENDENT CITRATE TRANSPORT FROM STRUCTURE OF AN ASYMMETRICAL CITS DIMER. ELIFE V. 4 09375 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 5A1S - FLC C6 H5 O7 C(C(=O)[O-....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 5A1S - FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 5A1S - FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FLC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FLC 1 1
2 FE CIT 0.95 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A1S; Ligand: FLC; 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: 5a1s.bio2) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5A1S; Ligand: FLC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5a1s.bio2) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5A1S; Ligand: FLC; 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: 5a1s.bio2) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5A1S; Ligand: FLC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5a1s.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5A1S; Ligand: FLC; Similar sites found: 45
This union binding pocket(no: 5) in the query (biounit: 5a1s.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3IHZ FK5 0.04613 0.40484 None
2 1Q8A HCS 0.007798 0.4091 1.33929
3 3VC3 C6P 0.0387 0.40058 1.74419
4 2EBS BGC BGC XYS BGC XYS BGC XYS 0.01573 0.41915 1.78571
5 1ZGS XMM 0.01255 0.40159 2.01342
6 2QZZ NAP 0.04321 0.40998 2.20126
7 2QZZ EMF 0.04484 0.40998 2.20126
8 4I42 1HA 0.01235 0.43231 2.45614
9 4OKZ 3E9 0.0288 0.4037 3.0137
10 3EWK FAD 0.01882 0.41003 3.0837
11 2GN3 MMA 0.002686 0.42248 3.1746
12 2GN3 MAN 0.002976 0.42137 3.1746
13 2GNM MAN 0.007881 0.4125 3.1746
14 2GMM MAN MAN 0.008966 0.40699 3.1746
15 1UKG MMA 0.0135 0.40263 3.1746
16 2GNB MAN 0.008624 0.4018 3.1746
17 2CUN 3PG 0.006087 0.41061 3.41463
18 2V6A CAP 0.006505 0.43424 3.57143
19 2IV3 UDP 0.006881 0.43194 3.80117
20 2RHO GSP 0.02736 0.40662 4
21 2GVC FAD 0.01625 0.43038 4.25056
22 3VY6 BGC BGC 0.002076 0.408 4.25532
23 2VSS V55 0.0133 0.4082 4.34783
24 3C1O NAP 0.03338 0.40344 4.36137
25 1RBL CAP 0.008265 0.4317 4.58716
26 1XXR MAN 0.006598 0.41684 4.96894
27 5C1M 4VO 0.01162 0.41271 5.06757
28 4ZNO SUC 0.001165 0.4333 5.07463
29 1F74 NAY 0.0403 0.41248 5.11945
30 1WDD CAP 0.00678 0.43391 5.46875
31 2A4W BLM 0.02809 0.41156 5.7971
32 2HFK E4H 0.005432 0.40874 5.95611
33 5LNE A2G GAL 0.001136 0.4444 6.09756
34 1YS4 NAP 0.02231 0.41043 6.49718
35 2GUD BMA 0.000288 0.45159 6.55738
36 2HYR BGC GLC 0.0004513 0.4481 6.55738
37 2GUD MAN 0.001429 0.42834 6.55738
38 2NUO BGC 0.0007988 0.42394 6.55738
39 2GUC MAN 0.001612 0.42257 6.55738
40 2NU5 NAG 0.0009214 0.41992 6.55738
41 2HYQ MAN MAN 0.0004943 0.41305 6.55738
42 5TVF PUT 0.005364 0.42789 8.23529
43 1VBO MAN 0.005679 0.41636 10.0671
44 1VBO MAN MAN MAN 0.01094 0.40832 10.0671
45 5AYV KPL 0.04542 0.40581 20.3883
Pocket No.: 6; Query (leader) PDB : 5A1S; Ligand: FLC; Similar sites found: 20
This union binding pocket(no: 6) in the query (biounit: 5a1s.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FEC FAD 0.01411 0.44028 2.00893
2 4IDC NDP 0.0343 0.41001 2.40964
3 4IDC 1XX 0.0343 0.41001 2.40964
4 3KDN CAP 0.009142 0.45711 2.7027
5 4M00 SUC 0.005049 0.42441 3.125
6 2VOH CIT 0.006519 0.40037 3.18471
7 2F5Z FAD 0.01303 0.44508 4.01786
8 5UAO FAD 0.03421 0.41706 4.80591
9 3QFU ADP 0.006357 0.42692 4.82234
10 4J7U YTZ 0.03825 0.41548 4.86111
11 4J7U NAP 0.03825 0.41548 4.86111
12 1E6E FAD 0.03173 0.41286 5.13393
13 2GUE NAG 0.001538 0.41203 6.55738
14 1KUJ MMA 0.004063 0.41388 6.76692
15 1QZR ANP 0.03919 0.40388 6.9378
16 5N9X THR 0.01362 0.40131 7.14286
17 3LEK BCW 0.01092 0.40207 7.18954
18 1NVU GTP 0.02033 0.41846 9.03614
19 1V3S ATP 0.0169 0.41198 12.931
20 2V52 ATP 0.02073 0.40676 15.6499
Pocket No.: 7; Query (leader) PDB : 5A1S; Ligand: FLC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5a1s.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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