Receptor
PDB id Resolution Class Description Source Keywords
1SW1 1.9 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF PROX FROM ARCHEOGLOBUS FULGIDUS IN COMP PROLINE BETAINE ARCHAEOGLOBUS FULGIDUS BINDING-PROTEIN COMPATIBLE SOLUTES CATION-PI INTERACTIONSCLASSICAL HYDROGEN BONDS PROTEIN BINDING
Ref.: STRUCTURAL BASIS FOR THE BINDING OF COMPATIBLE SOLU PROX FROM THE HYPERTHERMOPHILIC ARCHAEON ARCHAEOGLO FULGIDUS. J.BIOL.CHEM. V. 279 48270 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PBE A:301;
B:302;
Valid;
Valid;
none;
none;
Kd = 50 nM
144.192 C7 H14 N O2 C[N+]...
ZN A:401;
A:402;
A:404;
A:406;
B:403;
B:405;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SW1 1.9 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF PROX FROM ARCHEOGLOBUS FULGIDUS IN COMP PROLINE BETAINE ARCHAEOGLOBUS FULGIDUS BINDING-PROTEIN COMPATIBLE SOLUTES CATION-PI INTERACTIONSCLASSICAL HYDROGEN BONDS PROTEIN BINDING
Ref.: STRUCTURAL BASIS FOR THE BINDING OF COMPATIBLE SOLU PROX FROM THE HYPERTHERMOPHILIC ARCHAEON ARCHAEOGLO FULGIDUS. J.BIOL.CHEM. V. 279 48270 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 1SW1 Kd = 50 nM PBE C7 H14 N O2 C[N+]1(CCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 1SW1 Kd = 50 nM PBE C7 H14 N O2 C[N+]1(CCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 1SW1 Kd = 50 nM PBE C7 H14 N O2 C[N+]1(CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PBE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PBE 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1SW1; Ligand: PBE; Similar sites found: 49
This union binding pocket(no: 1) in the query (biounit: 1sw1.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ZRB COA 0.02047 0.40538 None
2 3GRU AMP 0.01285 0.42756 2.18182
3 1V59 NAD 0.01212 0.41303 2.54545
4 2Q8Z NUP 0.02129 0.41297 2.54545
5 3T1A 5MA 0.01628 0.4073 2.54545
6 5XVK 8GC 0.009193 0.40474 2.54545
7 2CDU FAD 0.02064 0.42936 3.27273
8 3JQ8 NAP 0.02397 0.41795 3.27273
9 3BMN NAP 0.02526 0.41657 3.27273
10 4CLR NAP 0.02391 0.41647 3.27273
11 4CME NAP 0.02796 0.41279 3.27273
12 4CLO NAP 0.02616 0.41266 3.27273
13 4CM8 NAP 0.02818 0.41204 3.27273
14 5K6A NAP 0.0299 0.41191 3.27273
15 5JDC NAP 0.02884 0.41112 3.27273
16 5JDI NAP 0.02939 0.41104 3.27273
17 4CM9 NAP 0.03564 0.4075 3.27273
18 1YB5 NAP 0.04725 0.40443 3.27273
19 3JQ9 NAP 0.03904 0.40354 3.27273
20 2WD7 NAP 0.03005 0.41096 3.35821
21 1N0U SO1 0.007549 0.42939 3.63636
22 5SVV FMN 0.01644 0.41155 3.64964
23 1MXH DHF 0.02593 0.42463 4
24 4KP7 NAP 0.03675 0.42329 4
25 1MXH NAP 0.03129 0.41947 4
26 1RSG FAD 0.04362 0.41612 4
27 4A0S NAP 0.04278 0.40536 4
28 4JP3 CIT 0.0113 0.41019 4.1841
29 2ZAT NAP 0.02117 0.41934 4.61538
30 4O1M NAD 0.02684 0.41382 5.09091
31 5IXJ THR 0.03681 0.40238 5.09091
32 4TW7 37K 0.0229 0.41286 5.46875
33 3U4C NDP 0.04045 0.40159 5.81818
34 1JW0 GUA 0.009611 0.40912 6.32911
35 3H4V NAP 0.0348 0.41914 6.54545
36 3H4V DVP 0.03903 0.41644 6.54545
37 5AEW BNL 0.01265 0.40157 6.54545
38 5KMS FAD 0.01432 0.43818 6.66667
39 5XVQ 8GC 0.01113 0.40066 8
40 4NTC FAD 0.03492 0.41936 8.36364
41 1VGV UD1 0.02008 0.4144 9.09091
42 5J60 FAD 0.04163 0.41413 9.09091
43 2FKA BEF 0.00573 0.42435 9.30233
44 2WK9 PLP 0.03086 0.41252 9.81818
45 2WK9 PLG 0.0406 0.40768 9.81818
46 5IOK ACE GLN THR ALA ARG KCR SER THR 0.02073 0.41855 9.85915
47 1M2O GNP 0.009469 0.43273 13.6842
48 1U3D FAD 0.02244 0.41443 16.7273
49 1W31 SHO 0.003294 0.41617 17.4545
Pocket No.: 2; Query (leader) PDB : 1SW1; Ligand: PBE; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 1sw1.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5A8E XTK 0.02954 0.40471 1.45455
2 1Z6K OAA 0.002012 0.44768 1.81818
3 4DHY GLC 0.04416 0.40226 2.18182
4 4B0T ADP 0.02006 0.41491 2.54545
5 1PVS 7HP 0.009518 0.40393 2.90909
6 4A8H PUW 0.01645 0.41062 3.27273
7 5CUQ NSC 0.04256 0.406 3.37079
8 5DXT 5H5 0.01253 0.41729 4
9 4YNU FAD 0.04936 0.41371 4
10 5E9X 5LA 0.04995 0.40373 4.36364
11 1F6D UDP 0.01195 0.40807 9.09091
12 1YKD CMP 0.006662 0.4307 12.7273
13 2QTV GNP 0.02351 0.41031 14.9701
Pocket No.: 3; Query (leader) PDB : 1SW1; Ligand: PBE; 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: 1sw1.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1SW1; Ligand: PBE; 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: 1sw1.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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