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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 510 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 391 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 298 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 with APoc: 122
This union binding pocket(no: 1) in the query (biounit: 1sw1.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZRB COA None
2 5NBW 8SK 0.900901
3 2JAP NDP 1.21457
4 5YGF ASP GLN GLY ARG GLY ARG ARG ARG PRO 1.34529
5 2ZJ1 ARJ 1.81818
6 2ZJ1 NAD 1.81818
7 1H5Q NAP 1.88679
8 3NTD FAD 2.18182
9 3GRU AMP 2.18182
10 6GAS FAD 2.18182
11 4NMC FAD 2.18182
12 3KYG 5GP 5GP 2.20264
13 6GFK SAH 2.39044
14 4DOO DAO 2.43902
15 4RPL 3UC 2.54545
16 4RPL FAD 2.54545
17 1V59 NAD 2.54545
18 4B0T ADP 2.54545
19 2Q8Z NUP 2.54545
20 3T1A 5MA 2.54545
21 6CGZ HL6 2.54545
22 3G2O SAM 2.54545
23 2PWY SAH 2.71318
24 3MB5 SAM 2.7451
25 1Q7B NAP 2.86885
26 5M67 ADE 2.90909
27 5M67 NAD 2.90909
28 5M67 3D1 2.90909
29 3NJ4 NAD 2.90909
30 6F3M NAD 2.90909
31 5YBN AKG 2.90909
32 2EWM NAD 3.21285
33 2CDU FAD 3.27273
34 3JQF NAP 3.27273
35 4CMI NAP 3.27273
36 3BMN NAP 3.27273
37 4CLR NAP 3.27273
38 3BMQ NAP 3.27273
39 3JQ8 NAP 3.27273
40 4CM4 NAP 3.27273
41 3JQB NAP 3.27273
42 3BMO NAP 3.27273
43 3JQG NAP 3.27273
44 3JQ7 NAP 3.27273
45 5K6A NAP 3.27273
46 5JCJ NAP 3.27273
47 4CLO NAP 3.27273
48 5JDC NAP 3.27273
49 3JQA NAP 3.27273
50 4CME NAP 3.27273
51 3EPO MP5 3.27273
52 4CM8 NAP 3.27273
53 4CM9 NAP 3.27273
54 5JDI NAP 3.27273
55 1YB5 NAP 3.27273
56 3JQ9 NAP 3.27273
57 5OMY 9YE 3.32481
58 2WD7 NAP 3.35821
59 1N0U SO1 3.63636
60 4M51 BEZ 3.63636
61 3HAZ FAD 3.63636
62 4CCK OGA 3.63636
63 5SVV FMN 3.64964
64 2YKL NLD 3.77358
65 3OND NAD 4
66 3OND ADN 4
67 1MXH DHF 4
68 4KP7 NAP 4
69 4KP7 1UQ 4
70 1MXH NAP 4
71 2IVD FAD 4
72 1RSG FAD 4
73 4A0S NAP 4
74 4JP3 CIT 4.1841
75 1BW9 PPY 4.36364
76 4R1S NAP 4.36364
77 5WP5 SAH 4.36364
78 2ZAT NAP 4.61538
79 5UFN SAH 4.62185
80 6ACS CIT 4.65116
81 4X7Q 3YR 4.72727
82 5VN0 FAD 4.72727
83 3HB5 E2B 4.72727
84 4Y1B NAP 4.72727
85 5ZFJ 9BF 4.84582
86 1U1F 183 5.07812
87 4O1M NAD 5.09091
88 2Z6C FMN 5.42636
89 4TW7 37K 5.46875
90 3U4C NDP 5.81818
91 5O2D 9HH 6
92 1V8B NAD 6.18182
93 1JW0 GUA 6.32911
94 3H4V DVP 6.54545
95 3H4V NAP 6.54545
96 3OBK PBG 6.54545
97 4XWM CBI 6.54545
98 5AEW BNL 6.54545
99 1WN3 HXC 6.61765
100 5KMS FAD 6.66667
101 1YY5 FAD 6.90909
102 3T50 FMN 7.03125
103 1XCL SAH 7.23404
104 3VZS NAP 7.7821
105 3VZS CAA 7.7821
106 2J07 FAD 8
107 2J07 HDF 8
108 4NTC FAD 8.36364
109 1VGV UD1 9.09091
110 5J60 FAD 9.09091
111 2FKA BEF 9.30233
112 3PG7 PTY 9.375
113 4ZOH MCN 9.45455
114 2WK9 PLP 9.81818
115 2WK9 PLG 9.81818
116 5MHB PBG 10.4938
117 1IM8 SAI 11.8852
118 4UXH T5A 11.9565
119 2XXP DSL 12.7273
120 1M2O GNP 13.6842
121 1U3D FAD 16.7273
122 1W31 SHO 17.4545
Pocket No.: 2; Query (leader) PDB : 1SW1; Ligand: PBE; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 1sw1.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2FR6 CTN 1.36986
2 5A8E XTK 1.45455
3 1Z6K OAA 1.81818
4 3NTA FAD 2.18182
5 1ME8 RVP 2.18182
6 4DHY GLC 2.18182
7 2Q16 ITT 2.28311
8 3WDM ADN 2.29885
9 3FC2 IBI 2.54545
10 5ZM4 AKG 2.54545
11 5ZM4 9FU 2.54545
12 3DLG GWE 2.54545
13 2YG2 S1P 2.90698
14 6CBN OZY 2.90909
15 3KLL MAL 2.90909
16 1PVS 7HP 2.90909
17 5CUQ NSC 3.37079
18 3DZT EAH 3.63636
19 3F10 8HG 3.63636
20 5DXT 5H5 4
21 4C5N ACP 4
22 4YNU FAD 4
23 3NHT U46 4
24 2NPX FAD 4.72727
25 2YY7 NAD 4.72727
26 6C99 EQY 5.05051
27 4IV9 FAD 5.09091
28 2DW7 SRT 5.09091
29 1D6H COA 5.45455
30 6FL8 ADP 7.27273
31 6FL8 TIY 7.27273
32 1F6D UDP 9.09091
33 1DUV PSQ 9.45455
34 1YKD CMP 12.7273
35 4NBI D3Y 13.4146
36 2QTV GNP 14.9701
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