5AFV
Pharmacophore-based virtual screening to discover new active compounds for human choline kinase alpha1.
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO A 1458 |
| Chain | Residue |
| A | ILE209 |
| A | SER211 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 1459 |
| Chain | Residue |
| A | ARG190 |
| A | LYS239 |
| A | MET240 |
| A | PRO241 |
| B | LEU196 |
| B | TYR197 |
| site_id | AC3 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO A 1460 |
| Chain | Residue |
| A | LYS429 |
| A | LYS264 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 1461 |
| Chain | Residue |
| A | ILE401 |
| A | GLU404 |
| A | MET405 |
| A | GLU408 |
| A | HOH2112 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 1462 |
| Chain | Residue |
| A | TYR92 |
| A | LYS96 |
| A | LEU106 |
| A | GLU403 |
| A | GLU404 |
| A | HOH2007 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B 1458 |
| Chain | Residue |
| B | TYR352 |
| B | ILE366 |
| B | ALA443 |
| B | ALA447 |
| site_id | AC7 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE JH5 A 1463 |
| Chain | Residue |
| A | ASP306 |
| A | GLN308 |
| A | TYR333 |
| A | TYR354 |
| A | TRP420 |
| A | TRP423 |
| A | PHE435 |
| A | TYR440 |
| A | HOH2131 |
| site_id | AC8 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE JH5 B 1459 |
| Chain | Residue |
| B | ARG117 |
| B | ASN122 |
| B | GLY310 |
| B | ASN311 |
| B | ASP330 |
| B | GLU332 |
| site_id | AC9 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE JH5 B 1460 |
| Chain | Residue |
| B | ASP306 |
| B | GLN308 |
| B | TYR333 |
| B | GLU349 |
| B | TYR354 |
| B | TRP420 |
| B | TRP423 |
| B | PHE435 |
| B | TYR440 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 8 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:17007874, ECO:0000269|PubMed:20299452, ECO:0007744|PDB:2CKP, ECO:0007744|PDB:3G15 |
| Chain | Residue | Details |
| B | ARG117 | |
| B | ARG146 | |
| B | GLN207 | |
| B | ASP330 | |
| A | ARG117 | |
| A | ARG146 | |
| A | GLN207 | |
| A | ASP330 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:17007874, ECO:0007744|PDB:2CKQ |
| Chain | Residue | Details |
| A | GLY119 | |
| B | GLY119 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0000305 |
| Chain | Residue | Details |
| A | GLN308 | |
| B | GLN308 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| Details | MOD_RES: N6-acetyllysine => ECO:0000269|PubMed:34077757 |
| Chain | Residue | Details |
| A | LYS247 | |
| B | LYS247 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 2 |
| Details | MOD_RES: Phosphoserine => ECO:0000269|PubMed:34077757 |
| Chain | Residue | Details |
| A | SER279 | |
| B | SER279 |
