6DWK
SAMHD1 Bound to Fludarabine-TP in the Catalytic Pocket
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 16 |
| Details | binding site for residue HFD A 701 |
| Chain | Residue |
| A | GLN149 |
| A | ARG366 |
| A | HIS370 |
| A | TYR374 |
| A | GLN375 |
| A | MG714 |
| A | HOH803 |
| A | HOH828 |
| A | LEU150 |
| A | ARG164 |
| A | ARG206 |
| A | HIS215 |
| A | HIS233 |
| A | LYS312 |
| A | TYR315 |
| A | ASP319 |
| site_id | AC2 |
| Number of Residues | 17 |
| Details | binding site for residue GTP A 702 |
| Chain | Residue |
| A | TYR155 |
| A | VAL156 |
| A | VAL378 |
| A | ARG451 |
| A | LYS455 |
| A | HOH843 |
| A | HOH852 |
| C | LYS523 |
| C | DTP702 |
| D | LYS116 |
| D | VAL117 |
| D | ILE118 |
| D | ASP137 |
| D | GLN142 |
| D | ARG145 |
| D | PHE165 |
| D | MG701 |
| site_id | AC3 |
| Number of Residues | 16 |
| Details | binding site for residue DTP A 703 |
| Chain | Residue |
| A | ARG333 |
| A | ARG352 |
| A | LYS354 |
| A | ASN358 |
| A | LYS523 |
| A | MG704 |
| A | HOH833 |
| B | VAL117 |
| B | ASN119 |
| C | VAL156 |
| C | PHE157 |
| C | ARG372 |
| C | HIS376 |
| C | LYS377 |
| C | GTP705 |
| C | HOH816 |
| site_id | AC4 |
| Number of Residues | 3 |
| Details | binding site for residue MG A 704 |
| Chain | Residue |
| A | DTP703 |
| C | GTP705 |
| C | HOH816 |
| site_id | AC5 |
| Number of Residues | 3 |
| Details | binding site for residue MG A 705 |
| Chain | Residue |
| A | GTP706 |
| A | HOH823 |
| B | DTP703 |
| site_id | AC6 |
| Number of Residues | 17 |
| Details | binding site for residue GTP A 706 |
| Chain | Residue |
| A | LYS116 |
| A | VAL117 |
| A | ILE118 |
| A | ASP137 |
| A | GLN142 |
| A | ARG145 |
| A | PHE165 |
| A | MG705 |
| A | HOH823 |
| A | HOH834 |
| B | LYS523 |
| B | DTP703 |
| D | TYR155 |
| D | VAL156 |
| D | VAL378 |
| D | ARG451 |
| D | LYS455 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | binding site for residue NA A 707 |
| Chain | Residue |
| A | PRO158 |
| A | GLY159 |
| A | SER161 |
| D | HIS162 |
| D | GLU166 |
| D | HOH828 |
| site_id | AC8 |
| Number of Residues | 5 |
| Details | binding site for residue NA A 708 |
| Chain | Residue |
| A | ILE448 |
| A | ARG451 |
| A | HOH820 |
| D | GLN142 |
| D | HOH837 |
| site_id | AC9 |
| Number of Residues | 5 |
| Details | binding site for residue NA A 709 |
| Chain | Residue |
| A | GLN271 |
| A | TYR298 |
| A | VAL301 |
| A | SER302 |
| A | HOH805 |
| site_id | AD1 |
| Number of Residues | 2 |
| Details | binding site for residue NA A 710 |
| Chain | Residue |
| A | HIS123 |
| A | TYR331 |
| site_id | AD2 |
| Number of Residues | 2 |
| Details | binding site for residue NA A 711 |
| Chain | Residue |
| A | GLN447 |
| A | HOH854 |
| site_id | AD3 |
| Number of Residues | 6 |
| Details | binding site for residue NA A 712 |
| Chain | Residue |
| A | LYS148 |
| A | SER161 |
| A | ASN163 |
| D | LYS148 |
| D | SER161 |
| D | ASN163 |
| site_id | AD4 |
| Number of Residues | 3 |
| Details | binding site for residue NA A 713 |
| Chain | Residue |
| A | ALA525 |
| A | ARG528 |
| A | CYS522 |
| site_id | AD5 |
| Number of Residues | 3 |
| Details | binding site for residue MG A 714 |
| Chain | Residue |
| A | ASP309 |
| A | LYS312 |
| A | HFD701 |
| site_id | AD6 |
| Number of Residues | 4 |
| Details | binding site for residue GLY A 715 |
| Chain | Residue |
| A | ARG366 |
| A | HIS370 |
| A | ASN504 |
| A | ASP506 |
| site_id | AD7 |
| Number of Residues | 19 |
| Details | binding site for residue HFD B 701 |
| 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 | MG710 |
| B | HOH801 |
| B | HOH844 |
| B | HOH857 |
| B | HOH866 |
| site_id | AD8 |
| Number of Residues | 17 |
| Details | binding site for residue GTP B 702 |
| Chain | Residue |
| B | TYR155 |
| B | VAL156 |
| B | VAL378 |
| B | ARG451 |
| B | LYS455 |
| B | HOH859 |
| C | LYS116 |
| C | VAL117 |
| C | ILE118 |
| C | ASP137 |
| C | GLN142 |
| C | ARG145 |
| C | PHE165 |
| C | MG703 |
| D | LYS523 |
| D | DTP702 |
| D | HOH844 |
| site_id | AD9 |
| Number of Residues | 19 |
| Details | binding site for residue DTP B 703 |
| Chain | Residue |
| A | VAL117 |
| A | ASN119 |
| A | MG705 |
| A | GTP706 |
| A | HOH823 |
| B | ARG333 |
| B | ARG352 |
| B | LYS354 |
| B | ASN358 |
| B | LYS523 |
| B | HOH804 |
| B | HOH806 |
| B | HOH849 |
| B | HOH876 |
| D | VAL156 |
| D | PHE157 |
| D | ARG372 |
| D | HIS376 |
| D | LYS377 |
| site_id | AE1 |
| Number of Residues | 6 |
| Details | binding site for residue NA B 704 |
| Chain | Residue |
| B | SER168 |
| B | GLY203 |
| B | LEU204 |
| B | ARG206 |
| B | ASN207 |
| B | NA705 |
| site_id | AE2 |
| Number of Residues | 7 |
| Details | binding site for residue NA B 705 |
| Chain | Residue |
| B | LEU144 |
| B | SER168 |
| B | LEU204 |
| B | CYS205 |
| B | ASN207 |
| B | LEU208 |
| B | NA704 |
| site_id | AE3 |
| Number of Residues | 7 |
| Details | binding site for residue NA B 706 |
| Chain | Residue |
| B | PRO158 |
| B | GLY159 |
| B | SER161 |
| C | HIS162 |
| C | GLU166 |
| C | HIS322 |
| C | HOH825 |
| site_id | AE4 |
| Number of Residues | 5 |
| Details | binding site for residue NA B 707 |
| Chain | Residue |
| B | ILE448 |
| B | ARG451 |
| B | HOH826 |
| C | GLN142 |
| C | HOH810 |
| site_id | AE5 |
| Number of Residues | 3 |
| Details | binding site for residue NA B 708 |
| Chain | Residue |
| B | GLU342 |
| B | ASN527 |
| B | ALA529 |
| site_id | AE6 |
| Number of Residues | 4 |
| Details | binding site for residue NA B 709 |
| Chain | Residue |
| B | GLN539 |
| B | LEU541 |
| B | GLU543 |
| D | GLU543 |
| site_id | AE7 |
| Number of Residues | 3 |
| Details | binding site for residue MG B 710 |
| Chain | Residue |
| B | ARG206 |
| B | ASP311 |
| B | HFD701 |
| site_id | AE8 |
| Number of Residues | 5 |
| Details | binding site for residue GLY B 711 |
| Chain | Residue |
| B | SER192 |
| B | ARG194 |
| B | ASP195 |
| B | ARG290 |
| B | LYS294 |
| site_id | AE9 |
| Number of Residues | 3 |
| Details | binding site for residue GLY B 712 |
| Chain | Residue |
| B | ARG348 |
| B | HIS517 |
| B | ARG531 |
| site_id | AF1 |
| Number of Residues | 4 |
| Details | binding site for residue TRS B 713 |
| Chain | Residue |
| B | LYS439 |
| B | ARG442 |
| B | GLU443 |
| B | LYS446 |
| site_id | AF2 |
| Number of Residues | 5 |
| Details | binding site for residue TRS B 714 |
| Chain | Residue |
| B | LEU488 |
| B | ASP490 |
| B | ARG559 |
| B | LYS560 |
| B | TYR563 |
| site_id | AF3 |
| Number of Residues | 3 |
| Details | binding site for residue NA C 701 |
| Chain | Residue |
| B | GLU449 |
| C | TYR146 |
| C | HOH810 |
| site_id | AF4 |
| Number of Residues | 16 |
| Details | binding site for residue DTP C 702 |
| Chain | Residue |
| A | VAL156 |
| A | PHE157 |
| A | ILE325 |
| A | ARG372 |
| A | HIS376 |
| A | LYS377 |
| A | GTP702 |
| A | HOH852 |
| C | ARG333 |
| C | ARG352 |
| C | LYS354 |
| C | ASN358 |
| C | LYS523 |
| D | VAL117 |
| D | ASN119 |
| D | MG701 |
| site_id | AF5 |
| Number of Residues | 3 |
| Details | binding site for residue MG C 703 |
| Chain | Residue |
| B | GTP702 |
| D | DTP702 |
| D | HOH844 |
| site_id | AF6 |
| Number of Residues | 16 |
| Details | binding site for residue HFD C 704 |
| Chain | Residue |
| C | GLN149 |
| C | LEU150 |
| C | ARG164 |
| C | ARG206 |
| C | HIS215 |
| C | HIS233 |
| C | GLU234 |
| C | ASP311 |
| C | LYS312 |
| C | TYR315 |
| C | ASP319 |
| C | TYR374 |
| C | GLN375 |
| C | MG709 |
| C | HOH804 |
| C | HOH837 |
| site_id | AF7 |
| Number of Residues | 18 |
| Details | binding site for residue GTP C 705 |
| Chain | Residue |
| A | LYS523 |
| A | DTP703 |
| A | MG704 |
| A | HOH833 |
| B | LYS116 |
| B | VAL117 |
| B | ILE118 |
| B | ASP137 |
| B | GLN142 |
| B | ARG145 |
| B | PHE165 |
| B | HOH870 |
| C | TYR155 |
| C | VAL156 |
| C | VAL378 |
| C | ARG451 |
| C | LYS455 |
| C | HOH816 |
| site_id | AF8 |
| Number of Residues | 4 |
| Details | binding site for residue NA C 706 |
| Chain | Residue |
| B | HOH815 |
| B | HOH821 |
| C | ILE448 |
| C | ARG451 |
| site_id | AF9 |
| Number of Residues | 3 |
| Details | binding site for residue NA C 707 |
| Chain | Residue |
| C | HIS364 |
| C | ASN367 |
| C | TYR507 |
| site_id | AG1 |
| Number of Residues | 4 |
| Details | binding site for residue NA C 708 |
| Chain | Residue |
| C | ARG352 |
| C | ASP353 |
| C | CYS522 |
| C | LYS523 |
| site_id | AG2 |
| Number of Residues | 4 |
| Details | binding site for residue MG C 709 |
| Chain | Residue |
| C | LYS312 |
| C | TYR315 |
| C | ARG366 |
| C | HFD704 |
| site_id | AG3 |
| Number of Residues | 1 |
| Details | binding site for residue GLY C 710 |
| Chain | Residue |
| C | GLY711 |
| site_id | AG4 |
| Number of Residues | 3 |
| Details | binding site for residue GLY C 711 |
| Chain | Residue |
| C | ARG559 |
| C | TYR563 |
| C | GLY710 |
| site_id | AG5 |
| Number of Residues | 2 |
| Details | binding site for residue GLY C 712 |
| Chain | Residue |
| C | TYR450 |
| C | ASN452 |
| site_id | AG6 |
| Number of Residues | 4 |
| Details | binding site for residue GLY C 713 |
| Chain | Residue |
| C | ARG366 |
| C | ASN504 |
| C | MET505 |
| C | ASP506 |
| site_id | AG7 |
| Number of Residues | 4 |
| Details | binding site for residue GLY C 714 |
| Chain | Residue |
| C | SER192 |
| C | ASP195 |
| C | ARG290 |
| C | LYS294 |
| site_id | AG8 |
| Number of Residues | 3 |
| Details | binding site for residue MG D 701 |
| Chain | Residue |
| A | GTP702 |
| A | HOH852 |
| C | DTP702 |
| site_id | AG9 |
| Number of Residues | 16 |
| Details | binding site for residue DTP D 702 |
| Chain | Residue |
| B | VAL156 |
| B | PHE157 |
| B | ARG372 |
| B | HIS376 |
| B | LYS377 |
| B | GTP702 |
| C | VAL117 |
| C | ASN119 |
| C | MG703 |
| D | ARG333 |
| D | ARG352 |
| D | LYS354 |
| D | ASN358 |
| D | LYS523 |
| D | HOH832 |
| D | HOH844 |
| site_id | AH1 |
| Number of Residues | 20 |
| Details | binding site for residue HFD D 703 |
| Chain | Residue |
| D | GLN149 |
| D | LEU150 |
| D | ARG164 |
| D | ARG206 |
| D | HIS215 |
| D | LYS312 |
| D | TYR315 |
| D | ASP319 |
| D | ARG366 |
| D | HIS370 |
| D | TYR374 |
| D | GLN375 |
| D | NA707 |
| D | MG710 |
| D | MG711 |
| D | HOH808 |
| D | HOH819 |
| D | HOH864 |
| D | HOH869 |
| D | HOH880 |
| site_id | AH2 |
| Number of Residues | 4 |
| Details | binding site for residue NA D 704 |
| Chain | Residue |
| D | GLN271 |
| D | TYR298 |
| D | SER302 |
| D | HOH825 |
| site_id | AH3 |
| Number of Residues | 4 |
| Details | binding site for residue NA D 705 |
| Chain | Residue |
| A | HOH840 |
| D | ILE448 |
| D | ARG451 |
| D | HOH827 |
| site_id | AH4 |
| Number of Residues | 6 |
| Details | binding site for residue NA D 706 |
| Chain | Residue |
| B | ARG372 |
| D | PHE329 |
| D | ASN358 |
| D | ASP361 |
| D | HOH835 |
| D | HOH877 |
| site_id | AH5 |
| Number of Residues | 5 |
| Details | binding site for residue NA D 707 |
| Chain | Residue |
| D | TYR374 |
| D | GLY379 |
| D | ASN380 |
| D | ASP383 |
| D | HFD703 |
| site_id | AH6 |
| Number of Residues | 2 |
| Details | binding site for residue NA D 708 |
| Chain | Residue |
| D | VAL238 |
| D | LYS269 |
| site_id | AH7 |
| Number of Residues | 4 |
| Details | binding site for residue NA D 709 |
| Chain | Residue |
| D | ARG366 |
| D | ASN367 |
| D | ASP506 |
| D | GLY712 |
| site_id | AH8 |
| Number of Residues | 1 |
| Details | binding site for residue MG D 710 |
| Chain | Residue |
| D | HFD703 |
| site_id | AH9 |
| Number of Residues | 6 |
| Details | binding site for residue MG D 711 |
| Chain | Residue |
| D | ARG164 |
| D | HIS210 |
| D | HIS215 |
| D | HFD703 |
| D | HOH819 |
| D | HOH865 |
| site_id | AI1 |
| Number of Residues | 5 |
| Details | binding site for residue GLY D 712 |
| Chain | Residue |
| D | ARG366 |
| D | GLN375 |
| D | ASN504 |
| D | ASP506 |
| D | NA709 |
| site_id | AI2 |
| Number of Residues | 3 |
| Details | binding site for residue GLY D 713 |
| Chain | Residue |
| D | GLY324 |
| D | GLN326 |
| D | HOH842 |
| site_id | AI3 |
| Number of Residues | 4 |
| Details | binding site for residue GLY D 715 |
| Chain | Residue |
| D | VAL487 |
| D | LEU488 |
| D | TYR563 |
| D | LEU590 |
| site_id | AI4 |
| Number of Residues | 3 |
| Details | binding site for residue PO4 D 716 |
| Chain | Residue |
| D | ARG305 |
| D | HIS517 |
| D | ARG531 |
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 | 4 |
| 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 |
