6DWD
SAMHD1 Bound to Clofarabine-TP in the Catalytic Pocket and Allosteric Pocket
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 29 |
| Details | binding site for residue HDV D 701 |
| Chain | Residue |
| D | GLN149 |
| D | TYR315 |
| D | ASP319 |
| D | ARG366 |
| D | TYR374 |
| D | GLN375 |
| D | MG705 |
| D | MG706 |
| D | HOH810 |
| D | HOH823 |
| D | HOH847 |
| D | LEU150 |
| D | HOH854 |
| D | HOH866 |
| D | HOH897 |
| D | HOH908 |
| D | HOH917 |
| D | HOH942 |
| D | HOH965 |
| D | HOH987 |
| D | HOH993 |
| D | HOH998 |
| D | ARG164 |
| D | ARG206 |
| D | HIS210 |
| D | HIS215 |
| D | HIS233 |
| D | ASP311 |
| D | LYS312 |
| site_id | AC2 |
| Number of Residues | 23 |
| Details | binding site for residue GTP D 702 |
| Chain | Residue |
| A | LYS116 |
| A | VAL117 |
| A | ILE118 |
| A | ASP137 |
| A | GLN142 |
| A | ARG145 |
| A | PHE165 |
| A | MG701 |
| B | LYS523 |
| B | HDV701 |
| D | TYR155 |
| D | VAL156 |
| D | VAL378 |
| D | ARG451 |
| D | LYS455 |
| D | HOH833 |
| D | HOH845 |
| D | HOH907 |
| D | HOH924 |
| D | HOH940 |
| D | HOH946 |
| D | HOH955 |
| D | HOH982 |
| site_id | AC3 |
| Number of Residues | 23 |
| Details | binding site for residue HDV D 703 |
| Chain | Residue |
| B | VAL156 |
| B | PHE157 |
| B | ILE325 |
| B | ARG372 |
| B | HIS376 |
| B | LYS377 |
| B | GTP703 |
| B | HOH927 |
| C | VAL117 |
| C | ASN119 |
| C | MG703 |
| D | ARG333 |
| D | PHE337 |
| D | ARG352 |
| D | LYS354 |
| D | ASN358 |
| D | LYS523 |
| D | HOH830 |
| D | HOH831 |
| D | HOH874 |
| D | HOH888 |
| D | HOH925 |
| D | HOH988 |
| site_id | AC4 |
| Number of Residues | 22 |
| Details | binding site for residue GTP D 704 |
| Chain | Residue |
| A | TYR155 |
| A | VAL156 |
| A | VAL378 |
| A | ARG451 |
| C | LYS523 |
| C | HDV704 |
| C | MG705 |
| C | HOH965 |
| D | LYS116 |
| D | VAL117 |
| D | ILE118 |
| D | ASP137 |
| D | GLN142 |
| D | ARG145 |
| D | PHE165 |
| D | HOH829 |
| D | HOH836 |
| D | HOH876 |
| D | HOH894 |
| D | HOH901 |
| D | HOH934 |
| D | HOH964 |
| site_id | AC5 |
| Number of Residues | 5 |
| Details | binding site for residue MG D 705 |
| Chain | Residue |
| D | HOH866 |
| D | HOH917 |
| D | HOH993 |
| D | HDV701 |
| D | HOH847 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | binding site for residue MG D 706 |
| Chain | Residue |
| D | ARG164 |
| D | HIS167 |
| D | ASN207 |
| D | ASP311 |
| D | HDV701 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | binding site for residue NA D 707 |
| Chain | Residue |
| D | ARG333 |
| D | PHE334 |
| D | PHE337 |
| D | GLU355 |
| D | HOH1025 |
| D | HOH1049 |
| site_id | AC8 |
| Number of Residues | 5 |
| Details | binding site for residue NA D 708 |
| Chain | Residue |
| B | ARG372 |
| D | GLY357 |
| D | ASN358 |
| D | ASP361 |
| D | HOH1062 |
| site_id | AC9 |
| Number of Residues | 2 |
| Details | binding site for residue NA D 709 |
| Chain | Residue |
| D | VAL457 |
| D | ASP583 |
| site_id | AD1 |
| Number of Residues | 4 |
| Details | binding site for residue NA D 710 |
| Chain | Residue |
| D | ILE468 |
| D | TYR473 |
| D | ASN504 |
| D | GLN548 |
| site_id | AD2 |
| Number of Residues | 2 |
| Details | binding site for residue NA D 711 |
| Chain | Residue |
| D | NA712 |
| D | SIN714 |
| site_id | AD3 |
| Number of Residues | 3 |
| Details | binding site for residue NA D 712 |
| Chain | Residue |
| D | NA711 |
| D | SIN714 |
| D | HOH881 |
| site_id | AD4 |
| Number of Residues | 2 |
| Details | binding site for residue GLY D 713 |
| Chain | Residue |
| D | ARG305 |
| D | HIS517 |
| site_id | AD5 |
| Number of Residues | 7 |
| Details | binding site for residue SIN D 714 |
| Chain | Residue |
| D | ASN452 |
| D | PHE454 |
| D | LYS555 |
| D | NA711 |
| D | NA712 |
| D | HOH994 |
| D | HOH1024 |
| site_id | AD6 |
| Number of Residues | 27 |
| Details | binding site for residue HDV C 701 |
| Chain | Residue |
| C | GLN149 |
| C | LEU150 |
| C | ARG164 |
| C | ARG206 |
| C | HIS210 |
| C | HIS215 |
| C | HIS233 |
| C | ASP311 |
| C | LYS312 |
| C | TYR315 |
| C | ASP319 |
| C | ARG366 |
| C | TYR374 |
| C | GLN375 |
| C | MG706 |
| C | MG707 |
| C | HOH811 |
| C | HOH812 |
| C | HOH822 |
| C | HOH871 |
| C | HOH885 |
| C | HOH900 |
| C | HOH902 |
| C | HOH930 |
| C | HOH936 |
| C | HOH954 |
| C | HOH998 |
| site_id | AD7 |
| Number of Residues | 21 |
| Details | binding site for residue GTP C 702 |
| Chain | Residue |
| A | LYS523 |
| A | HDV702 |
| A | MG703 |
| B | LYS116 |
| B | VAL117 |
| B | ILE118 |
| B | ASP137 |
| B | GLN142 |
| B | ARG145 |
| B | PHE165 |
| C | TYR155 |
| C | VAL156 |
| C | VAL378 |
| C | ARG451 |
| C | LYS455 |
| C | HOH875 |
| C | HOH886 |
| C | HOH891 |
| C | HOH929 |
| C | HOH931 |
| C | HOH992 |
| site_id | AD8 |
| Number of Residues | 4 |
| Details | binding site for residue MG C 703 |
| Chain | Residue |
| B | GTP703 |
| B | HOH927 |
| C | LYS116 |
| D | HDV703 |
| site_id | AD9 |
| Number of Residues | 25 |
| Details | binding site for residue HDV C 704 |
| Chain | Residue |
| A | VAL156 |
| A | PHE157 |
| A | ILE325 |
| A | ARG372 |
| A | HIS376 |
| A | HOH859 |
| C | ASP330 |
| C | ARG333 |
| C | ARG352 |
| C | LYS354 |
| C | ASN358 |
| C | LYS523 |
| C | MG705 |
| C | HOH814 |
| C | HOH827 |
| C | HOH868 |
| C | HOH913 |
| C | HOH914 |
| C | HOH965 |
| C | HOH975 |
| C | HOH984 |
| D | VAL117 |
| D | ASN119 |
| D | GTP704 |
| D | HOH934 |
| site_id | AE1 |
| Number of Residues | 3 |
| Details | binding site for residue MG C 705 |
| Chain | Residue |
| C | HDV704 |
| D | GTP704 |
| D | HOH934 |
| site_id | AE2 |
| Number of Residues | 5 |
| Details | binding site for residue MG C 706 |
| Chain | Residue |
| C | HDV701 |
| C | HOH822 |
| C | HOH885 |
| C | HOH900 |
| C | HOH954 |
| site_id | AE3 |
| Number of Residues | 5 |
| Details | binding site for residue MG C 707 |
| Chain | Residue |
| C | ARG164 |
| C | HIS167 |
| C | ASN207 |
| C | ASP311 |
| C | HDV701 |
| site_id | AE4 |
| Number of Residues | 3 |
| Details | binding site for residue NA C 708 |
| Chain | Residue |
| C | PHE334 |
| C | GLU355 |
| C | HOH970 |
| site_id | AE5 |
| Number of Residues | 6 |
| Details | binding site for residue NA C 709 |
| Chain | Residue |
| A | ARG372 |
| C | GLY357 |
| C | ASN358 |
| C | ASP361 |
| C | HOH1036 |
| C | HOH1040 |
| site_id | AE6 |
| Number of Residues | 4 |
| Details | binding site for residue NA C 710 |
| Chain | Residue |
| B | TYR450 |
| C | SER247 |
| C | ASN248 |
| C | HOH947 |
| site_id | AE7 |
| Number of Residues | 2 |
| Details | binding site for residue NA C 711 |
| Chain | Residue |
| C | GLU292 |
| C | HOH1021 |
| site_id | AE8 |
| Number of Residues | 3 |
| Details | binding site for residue GLY C 712 |
| Chain | Residue |
| C | ASN452 |
| C | PHE454 |
| C | HOH858 |
| site_id | AE9 |
| Number of Residues | 2 |
| Details | binding site for residue GLY C 713 |
| Chain | Residue |
| C | TYR450 |
| C | ASN452 |
| site_id | AF1 |
| Number of Residues | 5 |
| Details | binding site for residue PO4 C 714 |
| Chain | Residue |
| C | ARG305 |
| C | ARG348 |
| C | HIS517 |
| C | ARG531 |
| C | HOH892 |
| site_id | AF2 |
| Number of Residues | 25 |
| Details | binding site for residue HDV B 701 |
| Chain | Residue |
| A | VAL117 |
| A | ASN119 |
| A | MG701 |
| B | ASP330 |
| B | ARG333 |
| B | PHE337 |
| B | ARG352 |
| B | LYS354 |
| B | ASN358 |
| B | LYS523 |
| B | HOH820 |
| B | HOH835 |
| B | HOH842 |
| B | HOH868 |
| B | HOH886 |
| B | HOH936 |
| D | VAL156 |
| D | PHE157 |
| D | ILE325 |
| D | ARG372 |
| D | HIS376 |
| D | LYS377 |
| D | VAL378 |
| D | GTP702 |
| D | HOH982 |
| site_id | AF3 |
| Number of Residues | 26 |
| Details | binding site for residue HDV B 702 |
| Chain | Residue |
| B | GLN149 |
| B | LEU150 |
| B | ARG164 |
| B | ARG206 |
| B | HIS210 |
| B | HIS215 |
| B | HIS233 |
| B | ASP311 |
| B | LYS312 |
| B | TYR315 |
| B | ASP319 |
| B | ARG366 |
| B | TYR374 |
| B | GLN375 |
| B | MG704 |
| B | HOH804 |
| B | HOH817 |
| B | HOH829 |
| B | HOH876 |
| B | HOH878 |
| B | HOH891 |
| B | HOH902 |
| B | HOH904 |
| B | HOH918 |
| B | HOH960 |
| B | HOH975 |
| site_id | AF4 |
| Number of Residues | 21 |
| Details | binding site for residue GTP B 703 |
| Chain | Residue |
| B | TYR155 |
| B | VAL156 |
| B | VAL378 |
| B | ARG451 |
| B | LYS455 |
| B | HOH833 |
| B | HOH856 |
| B | HOH927 |
| B | HOH942 |
| B | HOH983 |
| B | HOH990 |
| C | LYS116 |
| C | VAL117 |
| C | ILE118 |
| C | ASP137 |
| C | GLN142 |
| C | ARG145 |
| C | PHE165 |
| C | MG703 |
| D | LYS523 |
| D | HDV703 |
| site_id | AF5 |
| Number of Residues | 5 |
| Details | binding site for residue MG B 704 |
| Chain | Residue |
| B | HDV702 |
| B | HOH829 |
| B | HOH876 |
| B | HOH891 |
| B | HOH975 |
| site_id | AF6 |
| Number of Residues | 6 |
| Details | binding site for residue NA B 705 |
| Chain | Residue |
| B | GLN271 |
| B | TYR298 |
| B | SER302 |
| B | HOH901 |
| B | HOH925 |
| B | HOH973 |
| site_id | AF7 |
| Number of Residues | 3 |
| Details | binding site for residue NA B 706 |
| Chain | Residue |
| B | ASN425 |
| B | HOH1019 |
| C | ASN425 |
| site_id | AF8 |
| Number of Residues | 6 |
| Details | binding site for residue NA B 707 |
| Chain | Residue |
| B | TYR360 |
| B | ASP361 |
| B | LEU541 |
| B | HOH880 |
| B | HOH1015 |
| D | HIS364 |
| site_id | AF9 |
| Number of Residues | 2 |
| Details | binding site for residue NA B 708 |
| Chain | Residue |
| D | LYS377 |
| D | HOH1056 |
| site_id | AG1 |
| Number of Residues | 7 |
| Details | binding site for residue GLY B 709 |
| Chain | Residue |
| B | GLY357 |
| B | ASN358 |
| B | ASP361 |
| B | HOH862 |
| B | HOH883 |
| D | ARG371 |
| D | ARG372 |
| site_id | AG2 |
| Number of Residues | 6 |
| Details | binding site for residue SIN B 710 |
| Chain | Residue |
| B | GLN447 |
| B | ASN452 |
| B | PHE454 |
| B | LYS555 |
| B | VAL557 |
| B | HOH838 |
| site_id | AG3 |
| Number of Residues | 3 |
| Details | binding site for residue MG A 701 |
| Chain | Residue |
| B | HDV701 |
| D | GTP702 |
| D | HOH982 |
| site_id | AG4 |
| Number of Residues | 25 |
| Details | binding site for residue HDV A 702 |
| Chain | Residue |
| A | ASP330 |
| A | ARG333 |
| A | PHE337 |
| A | ARG352 |
| A | LYS354 |
| A | ASN358 |
| A | LYS523 |
| A | MG703 |
| A | NA708 |
| A | HOH803 |
| A | HOH842 |
| A | HOH933 |
| A | HOH938 |
| A | HOH941 |
| B | VAL117 |
| B | ASN119 |
| C | VAL156 |
| C | PHE157 |
| C | ILE325 |
| C | ARG372 |
| C | HIS376 |
| C | LYS377 |
| C | VAL378 |
| C | GTP702 |
| C | HOH886 |
| site_id | AG5 |
| Number of Residues | 3 |
| Details | binding site for residue MG A 703 |
| Chain | Residue |
| A | HDV702 |
| C | GTP702 |
| C | HOH886 |
| site_id | AG6 |
| Number of Residues | 28 |
| Details | binding site for residue HDV A 704 |
| Chain | Residue |
| A | GLN149 |
| A | LEU150 |
| A | ARG164 |
| A | ARG206 |
| A | HIS210 |
| A | HIS215 |
| A | HIS233 |
| A | ASP311 |
| A | LYS312 |
| A | TYR315 |
| A | ASP319 |
| A | ARG366 |
| A | TYR374 |
| A | GLN375 |
| A | MG705 |
| A | HOH805 |
| A | HOH821 |
| A | HOH824 |
| A | HOH848 |
| A | HOH851 |
| A | HOH877 |
| A | HOH882 |
| A | HOH893 |
| A | HOH932 |
| A | HOH939 |
| A | HOH950 |
| A | HOH963 |
| A | HOH1030 |
| site_id | AG7 |
| Number of Residues | 5 |
| Details | binding site for residue MG A 705 |
| Chain | Residue |
| A | HDV704 |
| A | HOH851 |
| A | HOH932 |
| A | HOH939 |
| A | HOH1030 |
| site_id | AG8 |
| Number of Residues | 5 |
| Details | binding site for residue NA A 706 |
| Chain | Residue |
| A | TYR298 |
| A | SER302 |
| A | HOH952 |
| A | HOH972 |
| A | HOH985 |
| site_id | AG9 |
| Number of Residues | 2 |
| Details | binding site for residue NA A 707 |
| Chain | Residue |
| A | ASN425 |
| D | ASN425 |
| site_id | AH1 |
| Number of Residues | 3 |
| Details | binding site for residue NA A 708 |
| Chain | Residue |
| A | ASP330 |
| A | HDV702 |
| C | GLY324 |
| site_id | AH2 |
| Number of Residues | 3 |
| Details | binding site for residue NA A 709 |
| Chain | Residue |
| A | GLU262 |
| A | CYS266 |
| A | HOH1062 |
| site_id | AH3 |
| Number of Residues | 2 |
| Details | binding site for residue NA A 710 |
| Chain | Residue |
| A | ALA225 |
| A | HOH909 |
| site_id | AH4 |
| Number of Residues | 5 |
| Details | binding site for residue NA A 711 |
| Chain | Residue |
| A | ASN425 |
| A | GLU429 |
| A | NA713 |
| A | HOH1016 |
| A | HOH1064 |
| site_id | AH5 |
| Number of Residues | 2 |
| Details | binding site for residue NA A 712 |
| Chain | Residue |
| A | ALA402 |
| A | GLU417 |
| site_id | AH6 |
| Number of Residues | 4 |
| Details | binding site for residue NA A 713 |
| Chain | Residue |
| A | GLU398 |
| A | GLU429 |
| A | NA711 |
| A | HOH1016 |
| site_id | AH7 |
| Number of Residues | 3 |
| Details | binding site for residue NA A 714 |
| Chain | Residue |
| A | ARG194 |
| A | GLU263 |
| A | TCE718 |
| site_id | AH8 |
| Number of Residues | 7 |
| Details | binding site for residue GLY A 715 |
| Chain | Residue |
| A | GLY357 |
| A | ASN358 |
| A | ASP361 |
| A | HOH942 |
| A | HOH1033 |
| C | ARG371 |
| C | ARG372 |
| site_id | AH9 |
| Number of Residues | 3 |
| Details | binding site for residue GLY A 716 |
| Chain | Residue |
| A | LYS288 |
| A | HOH809 |
| A | HOH901 |
| site_id | AI1 |
| Number of Residues | 8 |
| Details | binding site for residue GLY A 717 |
| Chain | Residue |
| A | SER192 |
| A | ARG194 |
| A | ASP195 |
| A | ARG290 |
| A | LYS294 |
| A | TCE718 |
| A | HOH898 |
| A | HOH993 |
| site_id | AI2 |
| Number of Residues | 6 |
| Details | binding site for residue TCE A 718 |
| Chain | Residue |
| A | PRO291 |
| A | ASN293 |
| A | NA714 |
| A | GLY717 |
| A | HOH931 |
| A | HOH1011 |
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 | 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 |
| site_id | SWS_FT_FI12 |
| 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 |
