Receptor
PDB id Resolution Class Description Source Keywords
3I3X 2.1 Å EC: 2.3.1.129 STRUCTURAL BASIS FOR THE SUGAR NUCLEOTIDE AND ACYL CHAIN SELECTIVITY OF LEPTOSPIRA INTERROGANS LPXA LEPTOSPIRA INTERROGANS LPXA LEPTOSPIRA INTERROGANS LPXA L. INTERROGANS LPXA L. INTERROGANS LPXA PRODUCT COMPLEX ACYLTRANSFERASE LIPID A BIOSYNTHESIS LIPID SYNTHESIS TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE SUGAR NUCLEOTIDE AND ACYL-CHAIN SELECTIVITY OF LEPTOSPIRA INTERROGANS LPXA. BIOCHEMISTRY V. 48 6191 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
U22 A:901;
B:901;
C:901;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
804.671 C29 H50 N4 O18 P2 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3I3X 2.1 Å EC: 2.3.1.129 STRUCTURAL BASIS FOR THE SUGAR NUCLEOTIDE AND ACYL CHAIN SELECTIVITY OF LEPTOSPIRA INTERROGANS LPXA LEPTOSPIRA INTERROGANS LPXA LEPTOSPIRA INTERROGANS LPXA L. INTERROGANS LPXA L. INTERROGANS LPXA PRODUCT COMPLEX ACYLTRANSFERASE LIPID A BIOSYNTHESIS LIPID SYNTHESIS TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE SUGAR NUCLEOTIDE AND ACYL-CHAIN SELECTIVITY OF LEPTOSPIRA INTERROGANS LPXA. BIOCHEMISTRY V. 48 6191 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3I3X - U22 C29 H50 N4 O18 P2 CCCCCCCCC[....
2 3I3A - S2N C24 H47 N2 O9 P S CCCCCCCCC[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3I3X - U22 C29 H50 N4 O18 P2 CCCCCCCCC[....
2 3I3A - S2N C24 H47 N2 O9 P S CCCCCCCCC[....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3I3X - U22 C29 H50 N4 O18 P2 CCCCCCCCC[....
2 3I3A - S2N C24 H47 N2 O9 P S CCCCCCCCC[....
3 2QIV - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
4 6P9R ic50 = 3 uM O5M C21 H21 F N4 O2 Cc1ccnc(c1....
5 6P9S ic50 = 11 uM O5G C22 H24 N4 O3 Cc1ccnc(c1....
6 6P9P Kd = 0.1 uM O5J C24 H20 N2 O4 COc1ccc(cc....
7 4J09 - THR ASN LEU TYR MET LEU n/a n/a
8 6P9T ic50 = 0.6 uM O5D C22 H24 Cl N5 O3 Cc1cc(ncc1....
9 2QIA - U20 C31 H53 N3 O19 P2 CCCCCCCCCC....
10 6P9Q Kd = 110 uM O5P C21 H22 N4 O2 Cc1ccnc(c1....
11 4R37 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
12 1J2Z - SOG C14 H28 O5 S CCCCCCCCS[....
13 6UEE - Q5M C14 H12 O3 c1ccc2c(c1....
14 6UEG Kd = 19.5 uM Q5G C14 H16 N2 O5 S c1ccc2c(c1....
15 5DG3 - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
16 5DEP - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: U22; Similar ligands found: 60
No: Ligand ECFP6 Tc MDL keys Tc
1 U22 1 1
2 U20 0.734375 0.975
3 U21 0.734375 0.975
4 UD1 0.655462 0.85
5 UD2 0.655462 0.85
6 EPZ 0.617188 0.8625
7 EEB 0.612403 0.875
8 EPU 0.6 0.829268
9 HP7 0.592 0.8375
10 MJZ 0.587302 0.839506
11 UD7 0.579365 0.85
12 UMA 0.576642 0.8625
13 F5P 0.570312 0.839506
14 F5G 0.570312 0.85
15 UD4 0.570312 0.839506
16 GDU 0.567797 0.8375
17 UFM 0.567797 0.8375
18 UPG 0.567797 0.8375
19 UDZ 0.564885 0.790698
20 UPF 0.540984 0.797619
21 U2F 0.540984 0.797619
22 UAG 0.536424 0.9125
23 UML 0.534591 0.926829
24 HWU 0.534351 0.807229
25 12V 0.534351 0.807229
26 UGB 0.532258 0.825
27 UGA 0.532258 0.825
28 UFG 0.528455 0.797619
29 AWU 0.52459 0.8375
30 UDM 0.523438 0.8625
31 UGF 0.515873 0.785714
32 USQ 0.507937 0.744444
33 UAD 0.504 0.8375
34 UDX 0.504 0.8375
35 G3N 0.492188 0.839506
36 URM 0.491935 0.85
37 660 0.491935 0.85
38 UTP 0.487179 0.790123
39 UDP 0.486957 0.790123
40 UD0 0.484076 0.784091
41 U5F 0.483051 0.790123
42 IUG 0.481752 0.717391
43 UNP 0.475 0.771084
44 UDH 0.472 0.865854
45 4RA 0.471338 0.772727
46 UPU 0.467213 0.8125
47 3UC 0.465649 0.797619
48 UPP 0.460317 0.792683
49 UDP GAL 0.446154 0.814815
50 UAG API 0.44186 0.902439
51 U5P 0.434783 0.777778
52 U 0.434783 0.777778
53 C5G 0.431818 0.797619
54 2KH 0.422764 0.771084
55 Y6W 0.419847 0.8875
56 LP5 0.415385 0.777778
57 UMA FGA LYS DAL DAL 0.412088 0.892857
58 44P 0.411765 0.804878
59 2QR 0.408805 0.827586
60 UDP UDP 0.401639 0.765432
Similar Ligands (3D)
Ligand no: 1; Ligand: U22; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3i3x.bio3) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3i3x.bio3) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3i3x.bio3) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3i3x.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3i3x.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3i3x.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3i3x.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3i3x.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3i3x.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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