Receptor
PDB id Resolution Class Description Source Keywords
3I3A 2.12 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 LEPTOSPIRA INTERROGANS 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
S2N A:260;
B:260;
C:260;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
570.677 C24 H47 N2 O9 P S 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 (9)
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 4J09 - THR ASN LEU TYR MET LEU n/a n/a
5 2QIA - U20 C31 H53 N3 O19 P2 CCCCCCCCCC....
6 4R37 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 1J2Z - SOG C14 H28 O5 S CCCCCCCCS[....
8 5DG3 - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
9 5DEP - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: S2N; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 S2N 1 1
2 PSR 0.561798 0.921875
3 HDC 0.540741 0.688889
4 H2V 0.533333 0.892308
5 4PS 0.456522 0.890625
6 N7E 0.452632 0.923077
7 ST9 0.443662 0.688889
8 UCC 0.443662 0.688889
9 MYA 0.443662 0.688889
10 MFK 0.443662 0.688889
11 5F9 0.443662 0.688889
12 DCC 0.443662 0.688889
13 MRS 0.441379 0.688889
14 MRR 0.441379 0.688889
15 0ET 0.440559 0.67033
16 CO8 0.43662 0.688889
17 PNS 0.433333 0.890625
18 HXC 0.412587 0.688889
19 HGG 0.408451 0.648352
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 3i3x.bio3) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.01038 0.45095 None
2 1PEA ACM 0.03384 0.43537 0.772201
3 2F2U M77 0.022 0.41691 2.3166
4 2BGM NAJ 0.000007556 0.40451 2.3166
5 1T26 GBD 0.0001198 0.40166 2.7027
6 1T26 NAI 0.0001198 0.40166 2.7027
7 1TV5 N8E 0.0008199 0.4568 3.0888
8 1TV5 ORO 0.004654 0.43255 3.0888
9 1SS4 GSH 0.0105 0.49028 3.26797
10 4OYA 1VE 0.00002564 0.41872 3.861
11 4IXW IXW 0.01321 0.4311 3.93701
12 2XG5 EC5 0.01412 0.43981 4.58716
13 2WA4 069 0.02964 0.40751 4.6332
14 1G8S MET 0.01414 0.44418 4.78261
15 1V7R CIT 0.02013 0.46144 4.83871
16 3FSY SCA 0.00004948 0.40446 5.01931
17 2PR5 FMN 0.01341 0.40888 6.06061
18 2NCD ADP 0.01106 0.44422 6.17761
19 1HV9 COA 0.0001296 0.41816 6.56371
20 4FFS BIG 0.009973 0.40217 6.69456
21 1SSQ CYS 0.00001305 0.44546 6.94981
22 3A2Y TS5 0.009195 0.4187 7.1066
23 3OYZ ACO 0.0004373 0.41307 7.72201
24 1Z44 FMN 0.008307 0.42778 8.88031
25 2RHQ GAX 0.002653 0.42616 8.88031
26 1JA9 NDP 0.00001167 0.40886 8.88031
27 3SHR CMP 0.0233 0.41579 9.65251
28 4ASJ N6A 0.01072 0.40104 11.583
29 4HZD COA 0.000002307 0.43317 13.1274
30 1MXI SAH 0.02079 0.40131 15
31 1WDA BAG 0.01166 0.4336 15.0579
32 3S9K CIT 0.005611 0.50341 18.6441
33 1KGQ SCO 0.000001379 0.5219 21.1679
34 1KGQ NPI 0.000001268 0.5219 21.1679
35 4EA7 COA 0.00000000002399 0.51788 26.8182
36 4EA7 JB2 0.000002741 0.50184 26.8182
37 4AAW R84 0.00003171 0.43795 30.1158
38 2IU8 PLM 0.00001133 0.54341 32.8185
39 2IU8 UD1 0.01404 0.41401 32.8185
40 3FS8 ACO 0.00001622 0.48369 33.9768
41 3FS8 TDR 0.0000292 0.47228 33.9768
Pocket No.: 2; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found: 18
This union binding pocket(no: 2) in the query (biounit: 3i3x.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3VHZ L2P GLC MAN SGA 0.00006735 0.40411 1.5444
2 1ZK4 AC0 0.0001987 0.40039 1.59363
3 1ZK4 NAP 0.0001987 0.40039 1.59363
4 4Q0A 4OA 0.01627 0.40143 2.3166
5 1EDO NAP 0.00006044 0.40635 2.86885
6 1TV5 A26 0.0005114 0.44745 3.0888
7 1X1T NAD 0.00007146 0.40626 3.0888
8 2Q37 3AL 0.01152 0.43915 3.861
9 1LGT BP3 0.0009795 0.40146 3.861
10 1JQ5 NAD 0.001042 0.40241 4.2471
11 1JQN DCO 0.001239 0.40385 4.6332
12 3K37 BCZ 0.00008451 0.40754 5.01931
13 4IAE 1DX 0.00002307 0.40325 5.29101
14 4E28 9MZ 0.02719 0.42581 5.79151
15 4E28 0MZ 0.03419 0.41621 5.79151
16 1SAY PYR 0.0002114 0.41687 6.09418
17 2GN4 NDP 0.0005901 0.41835 8.10811
18 1YBH FAD 0.0001357 0.4081 10.4247
Pocket No.: 3; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found: 16
This union binding pocket(no: 3) in the query (biounit: 3i3x.bio2) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FPZ AHZ 0.0004542 0.40052 2.3166
2 1TV5 FMN 0.00003576 0.42013 3.0888
3 1SS4 CIT 0.001264 0.5114 3.26797
4 2CJU PHX 0.04377 0.40463 3.30579
5 3H86 AP5 0.00002445 0.40677 4.16667
6 1I2B NAD 0.000736 0.41262 4.2471
7 1I2B USQ 0.000736 0.41262 4.2471
8 1I2B UPG 0.000736 0.41262 4.2471
9 5A2J ALA PRO ASP THR ARG PRO 0.04898 0.42238 4.91803
10 4PNI KQQ 0.002044 0.41531 5.79151
11 1E8G FAD 0.0005158 0.40616 6.94981
12 1MVN PCO 0.00006146 0.40708 7.6555
13 2GN4 UD1 0.004307 0.40338 8.10811
14 1N9L FMN 0.01336 0.40133 8.25688
15 4KQL 1SG 0.00004464 0.4144 18.5328
16 3MQG U5P 0.004095 0.42413 38.5417
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