Receptor
PDB id Resolution Class Description Source Keywords
4I90 1.65 Å EC: 4.6.1.13 STRUCTURE OF THE N254Y/H258Y MUTANT OF THE PHOSPHATIDYLINOSI SPECIFIC PHOSPHOLIPASE C FROM S. AUREUS BOUND TO CHOLINE STAPHYLOCOCCUS AUREUS SUBSP. AUREUS TIM BARREL PHOSPHOLIPASE CHOLINE BINDING HYDROLASE LYASE
Ref.: THE CATION-PI BOX IS A SPECIFIC PHOSPHATIDYLCHOLINE TARGETING MOTIF. J.BIOL.CHEM. V. 288 14863 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:500;
A:501;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CHT A:502;
A:503;
Valid;
Valid;
none;
none;
submit data
104.171 C5 H14 N O C[N+]...
CL A:504;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I90 1.65 Å EC: 4.6.1.13 STRUCTURE OF THE N254Y/H258Y MUTANT OF THE PHOSPHATIDYLINOSI SPECIFIC PHOSPHOLIPASE C FROM S. AUREUS BOUND TO CHOLINE STAPHYLOCOCCUS AUREUS SUBSP. AUREUS TIM BARREL PHOSPHOLIPASE CHOLINE BINDING HYDROLASE LYASE
Ref.: THE CATION-PI BOX IS A SPECIFIC PHOSPHATIDYLCHOLINE TARGETING MOTIF. J.BIOL.CHEM. V. 288 14863 2013
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4I9T - INS C6 H12 O6 C1(C(C(C(C....
2 4F2B - INS C6 H12 O6 C1(C(C(C(C....
3 4S3G - INS C6 H12 O6 C1(C(C(C(C....
4 4I90 - CHT C5 H14 N O C[N+](C)(C....
5 4RV3 - INS C6 H12 O6 C1(C(C(C(C....
6 3V16 - INS C6 H12 O6 C1(C(C(C(C....
7 4I9J - XP5 C22 H45 N O8 P CCCCCCC(=O....
8 3V1H - INS C6 H12 O6 C1(C(C(C(C....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4I9T - INS C6 H12 O6 C1(C(C(C(C....
2 4F2B - INS C6 H12 O6 C1(C(C(C(C....
3 4S3G - INS C6 H12 O6 C1(C(C(C(C....
4 4I90 - CHT C5 H14 N O C[N+](C)(C....
5 4RV3 - INS C6 H12 O6 C1(C(C(C(C....
6 3V16 - INS C6 H12 O6 C1(C(C(C(C....
7 4I9J - XP5 C22 H45 N O8 P CCCCCCC(=O....
8 3V1H - INS C6 H12 O6 C1(C(C(C(C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4I9T - INS C6 H12 O6 C1(C(C(C(C....
2 4F2B - INS C6 H12 O6 C1(C(C(C(C....
3 4S3G - INS C6 H12 O6 C1(C(C(C(C....
4 4I90 - CHT C5 H14 N O C[N+](C)(C....
5 4RV3 - INS C6 H12 O6 C1(C(C(C(C....
6 3V16 - INS C6 H12 O6 C1(C(C(C(C....
7 4I9J - XP5 C22 H45 N O8 P CCCCCCC(=O....
8 3V1H - INS C6 H12 O6 C1(C(C(C(C....
9 3EA2 - INS C6 H12 O6 C1(C(C(C(C....
10 1GYM ic50 = 2 mM MYG C12 H23 N O10 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CHT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CHT 1 1
2 ETM 0.411765 0.78125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I90; Ligand: CHT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4i90.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4I90; Ligand: CHT; Similar sites found: 69
This union binding pocket(no: 2) in the query (biounit: 4i90.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2APC UDM 0.01584 0.41406 1.65016
2 4XRZ SI6 0.01794 0.40747 1.65016
3 5AEI LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.01905 0.42563 1.74825
4 1SR7 MOF 0.01986 0.42314 1.9305
5 5HGZ ACO 0.009244 0.42972 2.05761
6 4RHP PEF 0.01324 0.41161 2.12766
7 4QJL COA 0.03216 0.40116 2.12766
8 5G61 FNY 0.0282 0.40391 2.31023
9 1ZP9 ATP 0.02577 0.40082 2.32558
10 3F5K CE5 0.0199 0.4167 2.64026
11 1UBY DMA 0.01475 0.41652 2.64026
12 4RKK GLC GLC GLC GLC GLC GLC 0.01479 0.41249 2.64026
13 3EE4 MYR 0.03139 0.40117 2.9703
14 1Q1Y BB2 0.01654 0.40655 3.14136
15 1OLM VTQ 0.01011 0.42754 3.30033
16 1ICP FMN 0.04203 0.40187 3.30033
17 1T8U UAP SGN IDS SGN 0.04612 0.40546 3.30882
18 4OMJ 2TX 0.009738 0.43627 3.59712
19 1YKD CMP 0.009633 0.42481 3.63036
20 4ZW3 4S9 0.02724 0.42071 3.63036
21 5TZJ UD1 0.02894 0.40848 3.63036
22 4QEK GLC 0.0001958 0.47398 3.65448
23 5MFI LYS ARG LYS ARG LYS ARG LYS ARG 0.02549 0.43125 4.11523
24 3ICT COA 0.03071 0.41314 4.62046
25 3ICS COA 0.0366 0.40974 4.62046
26 4J7Q B7N 0.03648 0.40922 4.62046
27 1MV8 NAD 0.04054 0.40323 4.62046
28 3UXM 0DN 0.02789 0.40351 4.73934
29 2AMV BIN 0.01789 0.44164 4.9505
30 1J78 OLA 0.006481 0.4241 4.9505
31 4OYA 1VE 0.04398 0.42299 4.9505
32 4PYW ACE THR THR ALA ILE NH2 0.03768 0.40142 4.9505
33 1JR8 FAD 0.02065 0.41444 5.12821
34 1HG4 LPP 0.01853 0.42706 5.61056
35 1HK8 DGT 0.008044 0.42436 5.61056
36 1EM6 CP4 0.03417 0.44516 5.94059
37 2VWA PTY 0.003956 0.41857 5.94059
38 4MSG 2C6 0.03626 0.41452 5.99078
39 3VHZ SOG 0.0324 0.4173 6.10687
40 3VHZ L2P GLC MAN SGA 0.03579 0.4173 6.10687
41 1N8V BDD 0.04392 0.40653 6.25
42 2GBB CIT 0.01492 0.40164 6.41026
43 1YOK P6L 0.04015 0.41272 6.64062
44 3F8K COA 0.00941 0.42643 6.875
45 1ZDU P3A 0.02895 0.40924 6.93878
46 2AX9 BHM 0.04846 0.41045 7.03125
47 2VAT COA 0.007716 0.43205 7.26073
48 3WCA FPS 0.04815 0.40199 7.26073
49 4S1B 2BA 0.0453 0.40174 7.65766
50 2VL8 CTS 0.01127 0.40716 7.92079
51 2VL8 UDP 0.01214 0.40716 7.92079
52 2BVL GLC 0.01684 0.40715 7.92079
53 2BVL UDP 0.01684 0.40715 7.92079
54 3O55 FAD 0.04293 0.40103 8
55 3G08 FEE 0.01395 0.4496 8.08081
56 5IR4 ZPE 0.003211 0.47979 8.58086
57 2E2R 2OH 0.03425 0.4111 8.60656
58 3N7S 3N7 0.008777 0.40712 8.69565
59 3L9R L9R 0.04266 0.41049 9.18367
60 3P0K FAD 0.02307 0.40812 9.3985
61 5C1M CLR 0.01241 0.40349 9.6
62 1KUV CA5 0.03092 0.40607 9.66184
63 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.02357 0.41232 9.86842
64 3KXC PLM 0.0299 0.40281 10.3093
65 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 0.008482 0.44252 10.4972
66 3NT6 COA 0.02586 0.41439 11.5512
67 3NTD COA 0.01919 0.41878 11.8812
68 1BGQ RDC 0.02632 0.41047 12.8713
69 1FM9 570 0.03305 0.41283 16
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