Receptor
PDB id Resolution Class Description Source Keywords
5UWA 1.5 Å NON-ENZYME: BINDING STRUCTURE OF E. COLI PHOSPHOLIPID BINDING PROTEIN MLAC ESCHERICHIA COLI (STRAIN K12) PHOSPHOLIPID-BINDING PROTEIN BACTERIAL LIPID TRANSPORT TRAPROTEIN
Ref.: ARCHITECTURES OF LIPID TRANSPORT SYSTEMS FOR THE BA OUTER MEMBRANE. CELL V. 169 273 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8ND A:301;
B:301;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.07;
Atoms found LESS than expected: % Diff = 0.07;
submit data
611.979 C37 H73 N O5 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UWA 1.5 Å NON-ENZYME: BINDING STRUCTURE OF E. COLI PHOSPHOLIPID BINDING PROTEIN MLAC ESCHERICHIA COLI (STRAIN K12) PHOSPHOLIPID-BINDING PROTEIN BACTERIAL LIPID TRANSPORT TRAPROTEIN
Ref.: ARCHITECTURES OF LIPID TRANSPORT SYSTEMS FOR THE BA OUTER MEMBRANE. CELL V. 169 273 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 5UWA - 8ND C37 H73 N O5 CCCCCCCCCC....
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 5UWA - 8ND C37 H73 N O5 CCCCCCCCCC....
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 5UWA - 8ND C37 H73 N O5 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8ND; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 8ND 1 1
2 TGL 0.745098 0.7
3 8PE 0.636364 0.730769
4 PEF 0.636364 0.730769
5 PEH 0.636364 0.730769
6 PTY 0.636364 0.730769
7 PEV 0.636364 0.730769
8 9PE 0.626866 0.730769
9 L2C 0.603448 0.707317
10 DGA 0.603448 0.707317
11 DDR 0.603448 0.707317
12 3PE 0.571429 0.755102
13 PC7 0.56338 0.614035
14 PLD 0.56338 0.614035
15 HGX 0.56338 0.614035
16 HGP 0.56338 0.614035
17 6PL 0.56338 0.614035
18 LIO 0.56338 0.614035
19 L9Q 0.56 0.716981
20 LOP 0.56 0.716981
21 PEE 0.557143 0.716981
22 MC3 0.555556 0.62963
23 PCF 0.555556 0.62963
24 PC1 0.555556 0.62963
25 P5S 0.541667 0.648148
26 LBR 0.538462 0.651163
27 ZPE 0.525641 0.716981
28 XP5 0.513889 0.614035
29 GP7 0.506024 0.716981
30 G2A 0.5 0.627907
31 PCW 0.5 0.603448
32 2JT 0.5 0.627907
33 PEK 0.5 0.716981
34 L9R 0.493827 0.618182
35 GYM 0.466667 0.651163
36 PSC 0.45977 0.603448
37 PSF 0.445946 0.648148
38 PCJ 0.4375 0.734694
39 T80 0.4375 0.65
40 DLP 0.431818 0.618182
41 EPH 0.419355 0.716981
42 PDK 0.410526 0.633333
43 3PC 0.410256 0.611111
44 LAP 0.407895 0.62069
45 LPC 0.407895 0.62069
46 LP3 0.407895 0.62069
47 OLB 0.405797 0.636364
48 OLC 0.405797 0.636364
49 OCB 0.402985 0.66
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UWA; Ligand: 8ND; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 5uwa.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4E2J MOF 0.009335 0.4026 0.985222
2 4GJY OGA 0.03767 0.40665 1.97044
3 2VDF OCT 0.009636 0.40898 2.95567
4 2XXP DSL 0.01739 0.40335 2.95567
5 2X1L MET 0.01359 0.43284 3.44828
6 2BJU IH4 0.00236 0.4041 3.44828
7 5HCV 60R 0.009168 0.40294 3.44828
8 4J6C STR 0.04132 0.40198 3.94089
9 4OPC PGT 0.02041 0.41496 4.4335
10 3R9V DXC 0.01811 0.42386 5.91133
11 1I7A PHE 0.01146 0.43486 6.30631
12 4WVO 3UZ 0.001515 0.42037 7.73481
13 2BYC FMN 0.00983 0.42212 8.0292
14 3D91 REM 0.01544 0.40123 14.2857
Pocket No.: 2; Query (leader) PDB : 5UWA; Ligand: 8ND; Similar sites found: 26
This union binding pocket(no: 2) in the query (biounit: 5uwa.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RV5 DXC 0.001958 0.41469 None
2 4UCC ZKW 0.02985 0.40966 0.429185
3 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.01599 0.42091 1.47783
4 5V4R MGT 0.004189 0.45943 1.85185
5 3KV5 OGA 0.002915 0.46164 2.46305
6 4UDB CV7 0.004908 0.40702 2.95567
7 3OG9 MLT 0.04391 0.40174 2.95567
8 5AIG VPR 0.01332 0.42082 3.2
9 3Q8G PEE 0.004168 0.41816 3.44828
10 1XDS SAM 0.02331 0.40134 3.94089
11 3PG7 PTY 0.003186 0.40114 3.94089
12 5U9J GER 0.01524 0.42642 4.14201
13 4Q86 AMP 0.01283 0.41393 4.4335
14 4OPC FDA 0.02686 0.40483 4.4335
15 3A6T 8OG 0.01696 0.40464 4.65116
16 3PUR 2HG 0.008741 0.44004 4.92611
17 3RY9 1CA 0.008526 0.41525 4.92611
18 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.003249 0.43086 5.30973
19 2HKA C3S 0.01556 0.40002 5.38462
20 5DCH 1YO 0.03089 0.41247 5.72917
21 2QES ADE 0.02438 0.4199 5.91133
22 1TV5 N8E 0.0132 0.4436 7.38916
23 3KU0 ADE 0.03217 0.41076 7.38916
24 3DST GRG 0.01692 0.4046 8.37438
25 2A19 ANP 0.01871 0.41333 8.57143
26 1T0S BML 0.03633 0.405 24.4186
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