6DW3
SAMHD1 Bound to Cytarabine-TP in the Catalytic Pocket
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 23 |
| Details | binding site for residue HF4 D 701 |
| Chain | Residue |
| D | GLN149 |
| D | TYR315 |
| D | ASP319 |
| D | ARG366 |
| D | HIS370 |
| D | TYR374 |
| D | GLN375 |
| D | MG705 |
| D | HOH804 |
| D | HOH818 |
| D | HOH819 |
| D | LEU150 |
| D | HOH822 |
| D | HOH824 |
| D | HOH840 |
| D | HOH841 |
| D | ARG164 |
| D | ARG206 |
| D | HIS210 |
| D | HIS215 |
| D | HIS233 |
| D | ASP311 |
| D | LYS312 |
| site_id | AC2 |
| Number of Residues | 17 |
| Details | binding site for residue DTP D 702 |
| Chain | Residue |
| B | VAL156 |
| B | PHE157 |
| B | ARG372 |
| B | HIS376 |
| B | LYS377 |
| C | VAL117 |
| C | ASN119 |
| C | MG702 |
| C | GTP703 |
| C | HOH802 |
| D | ARG333 |
| D | PHE337 |
| D | ARG352 |
| D | LYS354 |
| D | ASN358 |
| D | LYS523 |
| D | HOH838 |
| site_id | AC3 |
| Number of Residues | 3 |
| Details | binding site for residue MG D 703 |
| Chain | Residue |
| C | DTP704 |
| C | HOH809 |
| D | GTP704 |
| site_id | AC4 |
| Number of Residues | 16 |
| Details | binding site for residue GTP D 704 |
| Chain | Residue |
| A | TYR155 |
| A | VAL156 |
| A | VAL378 |
| A | ARG451 |
| A | LYS455 |
| C | LYS523 |
| C | DTP704 |
| C | HOH809 |
| D | LYS116 |
| D | VAL117 |
| D | ILE118 |
| D | ASP137 |
| D | GLN142 |
| D | ARG145 |
| D | PHE165 |
| D | MG703 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | binding site for residue MG D 705 |
| Chain | Residue |
| D | ASP309 |
| D | LYS312 |
| D | HF4701 |
| D | HOH807 |
| D | HOH819 |
| D | HOH822 |
| site_id | AC6 |
| Number of Residues | 20 |
| Details | binding site for residue HF4 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 | MG705 |
| C | HOH818 |
| C | HOH825 |
| C | HOH827 |
| C | HOH830 |
| C | HOH844 |
| site_id | AC7 |
| Number of Residues | 4 |
| Details | binding site for residue MG C 702 |
| Chain | Residue |
| C | LYS116 |
| C | GTP703 |
| C | HOH802 |
| D | DTP702 |
| site_id | AC8 |
| Number of Residues | 15 |
| Details | binding site for residue GTP C 703 |
| Chain | Residue |
| C | PHE165 |
| C | MG702 |
| C | HOH802 |
| D | LYS523 |
| D | DTP702 |
| B | TYR155 |
| B | VAL156 |
| B | VAL378 |
| B | ARG451 |
| C | LYS116 |
| C | VAL117 |
| C | ILE118 |
| C | ASP137 |
| C | GLN142 |
| C | ARG145 |
| site_id | AC9 |
| Number of Residues | 19 |
| Details | binding site for residue DTP C 704 |
| Chain | Residue |
| A | VAL156 |
| A | PHE157 |
| A | ARG372 |
| A | HIS376 |
| A | LYS377 |
| C | ARG333 |
| C | PHE337 |
| C | ARG352 |
| C | LYS354 |
| C | ASN358 |
| C | LYS523 |
| C | HOH809 |
| C | HOH815 |
| C | HOH824 |
| C | HOH846 |
| D | VAL117 |
| D | ASN119 |
| D | MG703 |
| D | GTP704 |
| site_id | AD1 |
| Number of Residues | 3 |
| Details | binding site for residue MG C 705 |
| Chain | Residue |
| C | HF4701 |
| C | HOH818 |
| C | HOH827 |
| site_id | AD2 |
| Number of Residues | 18 |
| Details | binding site for residue DTP B 701 |
| Chain | Residue |
| A | VAL117 |
| A | ASN119 |
| A | MG701 |
| A | GTP702 |
| A | HOH833 |
| B | ARG333 |
| B | PHE337 |
| B | ARG352 |
| B | LYS354 |
| B | ASN358 |
| B | LYS523 |
| B | HOH821 |
| B | HOH824 |
| D | VAL156 |
| D | PHE157 |
| D | ARG372 |
| D | HIS376 |
| D | LYS377 |
| site_id | AD3 |
| Number of Residues | 17 |
| Details | binding site for residue GTP B 702 |
| Chain | Residue |
| A | LYS523 |
| A | DTP703 |
| A | MG704 |
| A | HOH820 |
| B | LYS116 |
| B | VAL117 |
| B | ILE118 |
| B | ASP137 |
| B | GLN142 |
| B | ARG145 |
| B | PHE165 |
| B | HOH836 |
| C | TYR155 |
| C | VAL156 |
| C | VAL378 |
| C | ARG451 |
| C | LYS455 |
| site_id | AD4 |
| Number of Residues | 23 |
| Details | binding site for residue HF4 B 703 |
| 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 | HOH809 |
| B | HOH810 |
| B | HOH814 |
| B | HOH826 |
| B | HOH829 |
| B | HOH832 |
| B | HOH834 |
| B | HOH845 |
| site_id | AD5 |
| Number of Residues | 6 |
| Details | binding site for residue MG B 704 |
| Chain | Residue |
| B | LYS312 |
| B | HF4703 |
| B | HOH809 |
| B | HOH814 |
| B | HOH829 |
| B | HOH838 |
| site_id | AD6 |
| Number of Residues | 4 |
| Details | binding site for residue MG A 701 |
| Chain | Residue |
| A | LYS116 |
| A | GTP702 |
| A | HOH833 |
| B | DTP701 |
| site_id | AD7 |
| Number of Residues | 17 |
| Details | binding site for residue GTP A 702 |
| Chain | Residue |
| A | LYS116 |
| A | VAL117 |
| A | ILE118 |
| A | ASP137 |
| A | GLN142 |
| A | ARG145 |
| A | PHE165 |
| A | MG701 |
| A | HOH833 |
| A | HOH846 |
| B | LYS523 |
| B | DTP701 |
| D | TYR155 |
| D | VAL156 |
| D | VAL378 |
| D | ARG451 |
| D | LYS455 |
| site_id | AD8 |
| Number of Residues | 19 |
| 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 | HOH820 |
| A | HOH830 |
| A | HOH853 |
| A | HOH858 |
| B | VAL117 |
| B | ASN119 |
| B | GTP702 |
| C | VAL156 |
| C | PHE157 |
| C | ARG372 |
| C | HIS376 |
| C | LYS377 |
| site_id | AD9 |
| Number of Residues | 4 |
| Details | binding site for residue MG A 704 |
| Chain | Residue |
| A | LYS523 |
| A | DTP703 |
| A | HOH820 |
| B | GTP702 |
| site_id | AE1 |
| Number of Residues | 22 |
| Details | binding site for residue HF4 A 705 |
| 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 | MG706 |
| A | HOH808 |
| A | HOH810 |
| A | HOH818 |
| A | HOH826 |
| A | HOH842 |
| A | HOH844 |
| A | HOH860 |
| site_id | AE2 |
| Number of Residues | 4 |
| Details | binding site for residue MG A 706 |
| Chain | Residue |
| A | HF4705 |
| A | HOH826 |
| A | HOH842 |
| A | HOH844 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: ACT_SITE => ECO:0000305|PubMed:22056990 |
| Chain | Residue | Details |
| D | HIS233 | |
| C | HIS233 | |
| B | HIS233 | |
| A | HIS233 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 20 |
| Details | BINDING: in chain B => ECO:0000269|PubMed:25267621, ECO:0007744|PDB:4TNP, ECO:0007744|PDB:4TNQ, ECO:0007744|PDB:4TNR, ECO:0007744|PDB:4TNX |
| Chain | Residue | Details |
| D | LYS116 | |
| C | ARG145 | |
| B | LYS116 | |
| B | VAL117 | |
| B | ASP137 | |
| B | GLN142 | |
| B | ARG145 | |
| A | LYS116 | |
| A | VAL117 | |
| A | ASP137 | |
| A | GLN142 | |
| D | VAL117 | |
| A | ARG145 | |
| D | ASP137 | |
| D | GLN142 | |
| D | ARG145 | |
| C | LYS116 | |
| C | VAL117 | |
| C | ASP137 | |
| C | GLN142 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | BINDING: in chain B => ECO:0000269|PubMed:25267621, ECO:0007744|PDB:4TNQ |
| Chain | Residue | Details |
| D | ASN119 | |
| C | ASN119 | |
| B | ASN119 | |
| A | ASN119 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 32 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:25267621, ECO:0007744|PDB:4TNQ |
| Chain | Residue | Details |
| D | GLN149 | |
| C | ARG164 | |
| C | HIS210 | |
| C | HIS215 | |
| C | LYS312 | |
| C | TYR315 | |
| C | ASP319 | |
| C | GLN375 | |
| B | GLN149 | |
| B | ARG164 | |
| B | HIS210 | |
| D | ARG164 | |
| B | HIS215 | |
| B | LYS312 | |
| B | TYR315 | |
| B | ASP319 | |
| B | GLN375 | |
| A | GLN149 | |
| A | ARG164 | |
| A | HIS210 | |
| A | HIS215 | |
| A | LYS312 | |
| D | HIS210 | |
| A | TYR315 | |
| A | ASP319 | |
| A | GLN375 | |
| D | HIS215 | |
| D | LYS312 | |
| D | TYR315 | |
| D | ASP319 | |
| D | GLN375 | |
| C | GLN149 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 28 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:24141705, ECO:0007744|PDB:4BZB |
| Chain | Residue | Details |
| D | LEU150 | |
| C | ARG206 | |
| C | ASN207 | |
| C | ASP311 | |
| C | ARG366 | |
| C | TYR374 | |
| B | LEU150 | |
| B | HIS167 | |
| B | ARG206 | |
| B | ASN207 | |
| B | ASP311 | |
| D | HIS167 | |
| B | ARG366 | |
| B | TYR374 | |
| A | LEU150 | |
| A | HIS167 | |
| A | ARG206 | |
| A | ASN207 | |
| A | ASP311 | |
| A | ARG366 | |
| A | TYR374 | |
| D | ARG206 | |
| D | ASN207 | |
| D | ASP311 | |
| D | ARG366 | |
| D | TYR374 | |
| C | LEU150 | |
| C | HIS167 |
| site_id | SWS_FT_FI6 |
| Number of Residues | 16 |
| Details | BINDING: in chain C => ECO:0000269|PubMed:25267621, ECO:0007744|PDB:4TNQ |
| Chain | Residue | Details |
| D | VAL156 | |
| B | ARG372 | |
| B | HIS376 | |
| B | LYS377 | |
| A | VAL156 | |
| A | ARG372 | |
| A | HIS376 | |
| A | LYS377 | |
| D | ARG372 | |
| D | HIS376 | |
| D | LYS377 | |
| C | VAL156 | |
| C | ARG372 | |
| C | HIS376 | |
| C | LYS377 | |
| B | VAL156 |
| site_id | SWS_FT_FI7 |
| Number of Residues | 12 |
| Details | BINDING: in chain A => ECO:0000269|PubMed:25267621, ECO:0007744|PDB:4TNQ |
| Chain | Residue | Details |
| D | ARG333 | |
| A | ARG333 | |
| A | ARG352 | |
| A | LYS354 | |
| D | ARG352 | |
| D | LYS354 | |
| C | ARG333 | |
| C | ARG352 | |
| C | LYS354 | |
| B | ARG333 | |
| B | ARG352 | |
| B | LYS354 |
| site_id | SWS_FT_FI8 |
| Number of Residues | 4 |
| Details | BINDING: in chain A => ECO:0000269|PubMed:24141705, ECO:0000269|PubMed:25267621, ECO:0007744|PDB:4BZB, ECO:0007744|PDB:4TNX |
| Chain | Residue | Details |
| D | ASN358 | |
| C | ASN358 | |
| B | ASN358 | |
| A | ASN358 |
| site_id | SWS_FT_FI9 |
| Number of Residues | 8 |
| Details | BINDING: in chain C => ECO:0000269|PubMed:25267621, ECO:0007744|PDB:4TNP, ECO:0007744|PDB:4TNQ, ECO:0007744|PDB:4TNR, ECO:0007744|PDB:4TNX |
| Chain | Residue | Details |
| D | ARG451 | |
| D | LYS455 | |
| C | ARG451 | |
| C | LYS455 | |
| B | ARG451 | |
| B | LYS455 | |
| A | ARG451 | |
| A | LYS455 |
| site_id | SWS_FT_FI10 |
| Number of Residues | 4 |
| Details | BINDING: in chain A => ECO:0000269|PubMed:25267621, ECO:0007744|PDB:4TNP, ECO:0007744|PDB:4TNQ, ECO:0007744|PDB:4TNR, ECO:0007744|PDB:4TNX |
| Chain | Residue | Details |
| D | LYS523 | |
| C | LYS523 | |
| B | LYS523 | |
| A | LYS523 |
| site_id | SWS_FT_FI11 |
| Number of Residues | 4 |
| Details | MOD_RES: Phosphothreonine; by CDK1 => ECO:0000269|PubMed:23601106, ECO:0000269|PubMed:23602554, ECO:0000269|PubMed:26294762, ECO:0000269|PubMed:26431200, ECO:0000269|PubMed:29610582, ECO:0000269|PubMed:29670289, ECO:0007744|PubMed:17081983, ECO:0007744|PubMed:18669648, ECO:0007744|PubMed:18691976, ECO:0007744|PubMed:19369195, ECO:0007744|PubMed:20068231, ECO:0007744|PubMed:23186163, ECO:0007744|PubMed:24275569 |
| Chain | Residue | Details |
| D | THR592 | |
| C | THR592 | |
| B | THR592 | |
| A | THR592 |
| site_id | SWS_FT_FI12 |
| Number of Residues | 20 |
| Details | CROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2) => ECO:0007744|PubMed:28112733 |
| Chain | Residue | Details |
| D | LYS467 | |
| C | LYS622 | |
| B | LYS467 | |
| B | LYS469 | |
| B | LYS492 | |
| B | LYS622 | |
| A | LYS467 | |
| A | LYS469 | |
| A | LYS492 | |
| A | LYS622 | |
| D | LYS469 | |
| D | LYS492 | |
| D | LYS622 | |
| C | LYS467 | |
| C | LYS469 | |
| C | LYS492 |
