6DW5
SAMHD1 Bound to Gemcitabine-TP in the Catalytic Pocket
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 25 |
| Details | binding site for residue GTF A 701 |
| Chain | Residue |
| A | GLN149 |
| A | LYS312 |
| A | TYR315 |
| A | ASP319 |
| A | ARG366 |
| A | TYR374 |
| A | GLN375 |
| A | MG707 |
| A | MG708 |
| A | HOH805 |
| A | HOH807 |
| A | LEU150 |
| A | HOH814 |
| A | HOH831 |
| A | HOH836 |
| A | HOH837 |
| A | HOH847 |
| A | HOH915 |
| A | ARG164 |
| A | ARG206 |
| A | ASN207 |
| A | HIS210 |
| A | HIS215 |
| A | HIS233 |
| A | ASP311 |
| site_id | AC2 |
| Number of Residues | 20 |
| Details | binding site for residue GTP A 702 |
| Chain | Residue |
| A | TYR155 |
| A | VAL156 |
| A | VAL378 |
| A | ARG451 |
| A | HOH824 |
| A | HOH830 |
| A | HOH841 |
| A | HOH869 |
| A | HOH921 |
| C | LYS523 |
| C | DTP702 |
| C | MG703 |
| D | LYS116 |
| D | VAL117 |
| D | ILE118 |
| D | ASP137 |
| D | GLN142 |
| D | ARG145 |
| D | PHE165 |
| D | HOH911 |
| site_id | AC3 |
| Number of Residues | 21 |
| Details | binding site for residue DTP A 703 |
| Chain | Residue |
| A | ARG333 |
| A | PHE337 |
| A | ARG352 |
| A | LYS354 |
| A | ASN358 |
| A | LYS523 |
| A | MG704 |
| A | HOH849 |
| A | HOH866 |
| A | HOH883 |
| A | HOH907 |
| B | VAL117 |
| B | ASN119 |
| B | GTP703 |
| B | HOH860 |
| C | VAL156 |
| C | PHE157 |
| C | ARG372 |
| C | HIS376 |
| C | LYS377 |
| C | HOH808 |
| site_id | AC4 |
| Number of Residues | 3 |
| Details | binding site for residue MG A 704 |
| Chain | Residue |
| A | DTP703 |
| B | GTP703 |
| B | HOH860 |
| site_id | AC5 |
| Number of Residues | 3 |
| Details | binding site for residue MG A 705 |
| Chain | Residue |
| B | DTP704 |
| D | GTP703 |
| D | HOH863 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | binding site for residue NA A 706 |
| Chain | Residue |
| A | TYR298 |
| A | SER302 |
| A | HOH858 |
| A | HOH914 |
| site_id | AC7 |
| Number of Residues | 4 |
| Details | binding site for residue MG A 707 |
| Chain | Residue |
| A | TYR315 |
| A | ARG366 |
| A | HIS370 |
| A | GTF701 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | binding site for residue MG A 708 |
| Chain | Residue |
| A | ASP311 |
| A | TYR315 |
| A | GTF701 |
| A | HOH847 |
| site_id | AC9 |
| Number of Residues | 21 |
| Details | binding site for residue GTF B 701 |
| Chain | Residue |
| B | MG706 |
| B | HOH806 |
| B | HOH835 |
| B | HOH859 |
| B | HOH879 |
| B | HOH880 |
| B | GLN149 |
| B | LEU150 |
| B | ARG164 |
| B | ARG206 |
| B | ASN207 |
| B | HIS210 |
| B | HIS215 |
| B | HIS233 |
| B | ASP311 |
| B | LYS312 |
| B | TYR315 |
| B | ASP319 |
| B | ARG366 |
| B | TYR374 |
| B | GLN375 |
| site_id | AD1 |
| Number of Residues | 18 |
| Details | binding site for residue GTP B 702 |
| Chain | Residue |
| B | TYR155 |
| B | VAL156 |
| B | ARG451 |
| B | LYS455 |
| B | HOH815 |
| B | HOH852 |
| B | HOH910 |
| B | HOH921 |
| C | LYS116 |
| C | VAL117 |
| C | ILE118 |
| C | ASP137 |
| C | GLN142 |
| C | ARG145 |
| C | PHE165 |
| C | MG704 |
| D | LYS523 |
| D | DTP701 |
| site_id | AD2 |
| Number of Residues | 20 |
| Details | binding site for residue GTP B 703 |
| Chain | Residue |
| A | LYS523 |
| A | DTP703 |
| A | MG704 |
| B | LYS116 |
| B | VAL117 |
| B | ILE118 |
| B | ASP137 |
| B | GLN142 |
| B | ARG145 |
| B | PHE165 |
| B | HOH832 |
| B | HOH844 |
| B | HOH860 |
| B | HOH882 |
| B | HOH885 |
| B | HOH920 |
| C | TYR155 |
| C | VAL156 |
| C | ARG451 |
| C | LYS455 |
| site_id | AD3 |
| Number of Residues | 23 |
| Details | binding site for residue DTP B 704 |
| Chain | Residue |
| A | VAL117 |
| A | ASN119 |
| A | MG705 |
| B | ARG333 |
| B | PHE337 |
| B | ARG352 |
| B | LYS354 |
| B | ASN358 |
| B | LYS523 |
| B | HOH816 |
| B | HOH828 |
| B | HOH830 |
| B | HOH851 |
| B | HOH854 |
| B | HOH900 |
| D | VAL156 |
| D | PHE157 |
| D | ARG372 |
| D | HIS376 |
| D | LYS377 |
| D | VAL378 |
| D | GTP703 |
| D | HOH863 |
| site_id | AD4 |
| Number of Residues | 5 |
| Details | binding site for residue NA B 705 |
| Chain | Residue |
| B | TYR298 |
| B | SER302 |
| B | HOH834 |
| B | HOH865 |
| B | HOH913 |
| site_id | AD5 |
| Number of Residues | 2 |
| Details | binding site for residue MG B 706 |
| Chain | Residue |
| B | GLU234 |
| B | GTF701 |
| site_id | AD6 |
| Number of Residues | 4 |
| Details | binding site for residue NI C 701 |
| Chain | Residue |
| B | HIS321 |
| B | HIS322 |
| C | HIS321 |
| C | HIS322 |
| site_id | AD7 |
| Number of Residues | 21 |
| Details | binding site for residue DTP C 702 |
| Chain | Residue |
| A | VAL156 |
| A | PHE157 |
| A | ARG372 |
| A | HIS376 |
| A | GTP702 |
| A | HOH830 |
| A | HOH921 |
| C | ARG333 |
| C | ARG352 |
| C | LYS354 |
| C | ASN358 |
| C | LYS523 |
| C | MG703 |
| C | HOH851 |
| C | HOH859 |
| C | HOH882 |
| C | HOH888 |
| C | HOH893 |
| C | HOH904 |
| D | VAL117 |
| D | ASN119 |
| site_id | AD8 |
| Number of Residues | 3 |
| Details | binding site for residue MG C 703 |
| Chain | Residue |
| A | GTP702 |
| A | HOH921 |
| C | DTP702 |
| site_id | AD9 |
| Number of Residues | 3 |
| Details | binding site for residue MG C 704 |
| Chain | Residue |
| B | GTP702 |
| B | HOH852 |
| D | DTP701 |
| site_id | AE1 |
| Number of Residues | 24 |
| Details | binding site for residue GTF C 705 |
| Chain | Residue |
| C | GLN149 |
| C | LEU150 |
| C | ARG164 |
| C | HIS167 |
| C | ARG206 |
| C | ASN207 |
| C | HIS210 |
| C | HIS215 |
| C | HIS233 |
| C | ASP311 |
| C | LYS312 |
| C | TYR315 |
| C | ASP319 |
| C | ARG366 |
| C | HIS370 |
| C | TYR374 |
| C | GLN375 |
| C | NA706 |
| C | HOH810 |
| C | HOH812 |
| C | HOH838 |
| C | HOH843 |
| C | HOH870 |
| C | HOH891 |
| site_id | AE2 |
| Number of Residues | 6 |
| Details | binding site for residue NA C 706 |
| Chain | Residue |
| C | TYR374 |
| C | ASN380 |
| C | ASP383 |
| C | GTF705 |
| C | HOH804 |
| C | HOH866 |
| site_id | AE3 |
| Number of Residues | 5 |
| Details | binding site for residue NA C 707 |
| Chain | Residue |
| C | TYR298 |
| C | SER302 |
| C | HOH841 |
| C | HOH844 |
| C | HOH898 |
| site_id | AE4 |
| Number of Residues | 18 |
| Details | binding site for residue DTP D 701 |
| Chain | Residue |
| B | VAL156 |
| B | PHE157 |
| B | ARG372 |
| B | HIS376 |
| B | LYS377 |
| B | GTP702 |
| B | HOH852 |
| C | VAL117 |
| C | ASN119 |
| C | MG704 |
| D | ARG333 |
| D | PHE337 |
| D | ARG352 |
| D | LYS354 |
| D | ASN358 |
| D | LYS523 |
| D | HOH825 |
| D | HOH845 |
| site_id | AE5 |
| Number of Residues | 22 |
| Details | binding site for residue GTF D 702 |
| Chain | Residue |
| D | GLN149 |
| D | LEU150 |
| D | ARG164 |
| D | ARG206 |
| D | HIS210 |
| D | HIS215 |
| D | HIS233 |
| D | LYS312 |
| D | TYR315 |
| D | ASP319 |
| D | ARG366 |
| D | HIS370 |
| D | TYR374 |
| D | GLN375 |
| D | MG704 |
| D | MG705 |
| D | MG706 |
| D | HOH804 |
| D | HOH805 |
| D | HOH836 |
| D | HOH875 |
| D | HOH882 |
| site_id | AE6 |
| Number of Residues | 20 |
| Details | binding site for residue GTP D 703 |
| Chain | Residue |
| A | LYS116 |
| A | VAL117 |
| A | ILE118 |
| A | ASP137 |
| A | GLN142 |
| A | ARG145 |
| A | PHE165 |
| A | MG705 |
| B | LYS523 |
| B | DTP704 |
| D | TYR155 |
| D | VAL156 |
| D | VAL378 |
| D | ARG451 |
| D | LYS455 |
| D | HOH857 |
| D | HOH863 |
| D | HOH912 |
| D | HOH918 |
| D | HOH928 |
| site_id | AE7 |
| Number of Residues | 6 |
| Details | binding site for residue MG D 704 |
| Chain | Residue |
| D | ASP309 |
| D | LYS312 |
| D | GTF702 |
| D | HOH811 |
| D | HOH812 |
| D | HOH836 |
| site_id | AE8 |
| Number of Residues | 3 |
| Details | binding site for residue MG D 705 |
| Chain | Residue |
| D | TYR315 |
| D | HIS370 |
| D | GTF702 |
| site_id | AE9 |
| Number of Residues | 7 |
| Details | binding site for residue MG D 706 |
| Chain | Residue |
| D | ARG164 |
| D | ARG206 |
| D | ASN207 |
| D | HIS210 |
| D | HIS233 |
| D | GTF702 |
| D | HOH923 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | Active site: {"evidences":[{"source":"PubMed","id":"22056990","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 20 |
| Details | Binding site: {"description":"in chain B","evidences":[{"source":"PubMed","id":"25267621","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4TNP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4TNQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4TNR","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4TNX","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | Binding site: {"description":"in chain B","evidences":[{"source":"PubMed","id":"25267621","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4TNQ","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 32 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"25267621","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4TNQ","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 28 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"24141705","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4BZB","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 16 |
| Details | Binding site: {"description":"in chain C","evidences":[{"source":"PubMed","id":"25267621","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4TNQ","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI7 |
| Number of Residues | 12 |
| Details | Binding site: {"description":"in chain A","evidences":[{"source":"PubMed","id":"25267621","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4TNQ","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI8 |
| Number of Residues | 4 |
| Details | Binding site: {"description":"in chain A","evidences":[{"source":"PubMed","id":"24141705","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25267621","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4BZB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4TNX","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI9 |
| Number of Residues | 8 |
| Details | Binding site: {"description":"in chain C","evidences":[{"source":"PubMed","id":"25267621","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4TNP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4TNQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4TNR","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4TNX","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI10 |
| Number of Residues | 4 |
| Details | Binding site: {"description":"in chain A","evidences":[{"source":"PubMed","id":"25267621","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4TNP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4TNQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4TNR","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4TNX","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI11 |
| Number of Residues | 16 |
| Details | Cross-link: {"description":"Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2)","evidences":[{"source":"PubMed","id":"28112733","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI12 |
| Number of Residues | 3 |
| Details | Modified residue: {"description":"Phosphothreonine; by CDK1","evidences":[{"source":"PubMed","id":"23601106","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23602554","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"26294762","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"26431200","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"29610582","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"29670289","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17081983","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"18669648","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"18691976","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"19369195","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"20068231","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"24275569","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
