4BZB
Crystal structure of the tetrameric dGTP-bound SAMHD1 mutant catalytic core
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 25 |
| Details | BINDING SITE FOR RESIDUE DGT A 700 |
| Chain | Residue |
| A | GLN149 |
| A | ASP319 |
| A | ARG366 |
| A | TYR374 |
| A | GLN375 |
| A | MG750 |
| A | HOH2030 |
| A | HOH2052 |
| A | HOH2053 |
| A | HOH2057 |
| A | HOH2061 |
| A | LEU150 |
| A | HOH2065 |
| A | HOH2087 |
| A | HOH2220 |
| A | HOH2221 |
| A | HOH2222 |
| A | HOH2223 |
| A | ARG164 |
| A | ARG206 |
| A | HIS210 |
| A | HIS215 |
| A | HIS233 |
| A | LYS312 |
| A | TYR315 |
| site_id | AC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG A 750 |
| Chain | Residue |
| A | DGT700 |
| A | HOH2052 |
| A | HOH2053 |
| A | HOH2084 |
| A | HOH2222 |
| site_id | AC3 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE DGT A 800 |
| Chain | Residue |
| A | VAL156 |
| A | PHE157 |
| A | ILE325 |
| A | ARG372 |
| A | HIS376 |
| A | LYS377 |
| A | MG850 |
| A | DGT900 |
| A | HOH2136 |
| A | HOH2139 |
| A | HOH2224 |
| A | HOH2225 |
| A | HOH2226 |
| C | ASP330 |
| C | ARG333 |
| C | PHE337 |
| C | ARG352 |
| C | LYS354 |
| C | ASN358 |
| C | LYS523 |
| D | VAL117 |
| D | ILE118 |
| D | ASN119 |
| site_id | AC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MG A 850 |
| Chain | Residue |
| A | DGT800 |
| A | DGT900 |
| A | HOH2226 |
| D | LYS116 |
| site_id | AC5 |
| Number of Residues | 20 |
| Details | BINDING SITE FOR RESIDUE DGT A 900 |
| Chain | Residue |
| A | TYR155 |
| A | VAL156 |
| A | VAL378 |
| A | ARG451 |
| A | LYS455 |
| A | DGT800 |
| A | MG850 |
| A | HOH2181 |
| A | HOH2182 |
| A | HOH2226 |
| A | HOH2227 |
| A | HOH2228 |
| C | LYS523 |
| D | LYS116 |
| D | VAL117 |
| D | ILE118 |
| D | ASP137 |
| D | GLN142 |
| D | ARG145 |
| D | PHE165 |
| site_id | AC6 |
| Number of Residues | 28 |
| Details | BINDING SITE FOR RESIDUE DGT B 700 |
| Chain | Residue |
| B | HOH2101 |
| B | HOH2160 |
| B | HOH2259 |
| B | HOH2260 |
| B | HOH2261 |
| B | HOH2262 |
| B | GLN149 |
| B | LEU150 |
| B | ARG164 |
| B | ARG206 |
| B | HIS210 |
| B | HIS215 |
| B | HIS233 |
| B | LYS312 |
| B | TYR315 |
| B | ASP319 |
| B | ARG366 |
| B | TYR374 |
| B | GLN375 |
| B | MG750 |
| B | HOH2026 |
| B | HOH2032 |
| B | HOH2052 |
| B | HOH2053 |
| B | HOH2057 |
| B | HOH2058 |
| B | HOH2063 |
| B | HOH2074 |
| site_id | AC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG B 750 |
| Chain | Residue |
| B | DGT700 |
| B | HOH2052 |
| B | HOH2053 |
| B | HOH2098 |
| B | HOH2261 |
| site_id | AC8 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE DGT B 800 |
| Chain | Residue |
| B | VAL156 |
| B | PHE157 |
| B | ILE325 |
| B | ARG372 |
| B | HIS376 |
| B | LYS377 |
| B | MG850 |
| B | DGT900 |
| B | HOH2153 |
| B | HOH2157 |
| B | HOH2263 |
| B | HOH2264 |
| B | HOH2265 |
| B | HOH2267 |
| C | VAL117 |
| C | ASN119 |
| C | HIS125 |
| D | ASP330 |
| D | ARG333 |
| D | PHE337 |
| D | ARG352 |
| D | LYS354 |
| D | ASN358 |
| D | LYS523 |
| site_id | AC9 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE MG B 850 |
| Chain | Residue |
| B | DGT800 |
| B | DGT900 |
| B | HOH2265 |
| site_id | BC1 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE DGT B 900 |
| Chain | Residue |
| B | TYR155 |
| B | VAL156 |
| B | VAL378 |
| B | ARG451 |
| B | LYS455 |
| B | DGT800 |
| B | MG850 |
| B | HOH2199 |
| B | HOH2200 |
| B | HOH2265 |
| B | HOH2266 |
| B | HOH2268 |
| B | HOH2269 |
| B | HOH2270 |
| B | HOH2271 |
| C | LYS116 |
| C | VAL117 |
| C | ILE118 |
| C | ASP137 |
| C | GLN142 |
| C | ARG145 |
| C | PHE165 |
| D | LYS523 |
| site_id | BC2 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE DGT C 700 |
| 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 | MG750 |
| C | HOH2024 |
| C | HOH2045 |
| C | HOH2046 |
| C | HOH2050 |
| C | HOH2053 |
| C | HOH2068 |
| C | HOH2070 |
| C | HOH2152 |
| C | HOH2153 |
| site_id | BC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG C 750 |
| Chain | Residue |
| C | DGT700 |
| C | HOH2045 |
| C | HOH2046 |
| C | HOH2068 |
| C | HOH2152 |
| site_id | BC4 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE DGT C 800 |
| Chain | Residue |
| A | ASP330 |
| A | ARG333 |
| A | PHE337 |
| A | ARG352 |
| A | LYS354 |
| A | ASN358 |
| A | LYS523 |
| A | HOH2121 |
| A | HOH2123 |
| B | VAL117 |
| B | ASN119 |
| B | HOH2003 |
| C | VAL156 |
| C | PHE157 |
| C | ARG372 |
| C | HIS376 |
| C | LYS377 |
| C | MG850 |
| C | DGT900 |
| C | HOH2100 |
| C | HOH2103 |
| C | HOH2154 |
| C | HOH2155 |
| site_id | BC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE MG C 850 |
| Chain | Residue |
| B | HOH2003 |
| C | DGT800 |
| C | DGT900 |
| site_id | BC6 |
| Number of Residues | 22 |
| Details | BINDING SITE FOR RESIDUE DGT C 900 |
| Chain | Residue |
| A | LYS523 |
| B | LYS116 |
| B | VAL117 |
| B | ILE118 |
| B | ASP137 |
| B | GLN142 |
| B | ARG145 |
| B | PHE165 |
| B | HOH2003 |
| B | HOH2004 |
| C | TYR155 |
| C | VAL156 |
| C | VAL378 |
| C | ARG451 |
| C | LYS455 |
| C | DGT800 |
| C | MG850 |
| C | HOH2125 |
| C | HOH2128 |
| C | HOH2129 |
| C | HOH2131 |
| C | HOH2156 |
| site_id | BC7 |
| Number of Residues | 30 |
| Details | BINDING SITE FOR RESIDUE DGT D 700 |
| 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 | TYR374 |
| D | GLN375 |
| D | MG750 |
| D | HOH2022 |
| D | HOH2025 |
| D | HOH2026 |
| D | HOH2049 |
| D | HOH2050 |
| D | HOH2054 |
| D | HOH2055 |
| D | HOH2060 |
| D | HOH2064 |
| D | HOH2087 |
| D | HOH2090 |
| D | HOH2134 |
| D | HOH2214 |
| D | HOH2215 |
| D | HOH2217 |
| D | HOH2218 |
| site_id | BC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG D 750 |
| Chain | Residue |
| D | DGT700 |
| D | HOH2049 |
| D | HOH2050 |
| D | HOH2087 |
| D | HOH2217 |
| site_id | BC9 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE DGT D 800 |
| Chain | Residue |
| A | VAL117 |
| A | ILE118 |
| A | ASN119 |
| A | HOH2004 |
| B | ASP330 |
| B | ARG333 |
| B | PHE337 |
| B | ARG352 |
| B | LYS354 |
| B | ASN358 |
| B | LYS523 |
| B | HOH2135 |
| B | HOH2139 |
| D | VAL156 |
| D | PHE157 |
| D | ARG372 |
| D | HIS376 |
| D | LYS377 |
| D | MG850 |
| D | DGT900 |
| D | HOH2127 |
| D | HOH2132 |
| D | HOH2219 |
| D | HOH2220 |
| site_id | CC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE MG D 850 |
| Chain | Residue |
| A | HOH2004 |
| D | DGT800 |
| D | DGT900 |
| site_id | CC2 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE DGT D 900 |
| Chain | Residue |
| A | LYS116 |
| A | VAL117 |
| A | ILE118 |
| A | ASP137 |
| A | GLN142 |
| A | ARG145 |
| A | PHE165 |
| A | HOH2004 |
| A | HOH2005 |
| B | LYS523 |
| B | HOH2232 |
| D | TYR155 |
| D | VAL156 |
| D | VAL378 |
| D | ARG451 |
| D | LYS455 |
| D | DGT800 |
| D | MG850 |
| D | HOH2162 |
| D | HOH2163 |
| D | HOH2164 |
| D | HOH2221 |
| D | HOH2222 |
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 |
| A | HIS233 | |
| B | HIS233 | |
| C | HIS233 | |
| D | 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 |
| A | LYS116 | |
| B | ARG145 | |
| C | LYS116 | |
| C | VAL117 | |
| C | ASP137 | |
| C | GLN142 | |
| C | ARG145 | |
| D | LYS116 | |
| D | VAL117 | |
| D | ASP137 | |
| D | GLN142 | |
| A | VAL117 | |
| D | ARG145 | |
| A | ASP137 | |
| A | GLN142 | |
| A | ARG145 | |
| B | LYS116 | |
| B | VAL117 | |
| B | ASP137 | |
| B | 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 |
| A | ASN119 | |
| B | ASN119 | |
| C | ASN119 | |
| D | ASN119 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 32 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:25267621, ECO:0007744|PDB:4TNQ |
| Chain | Residue | Details |
| A | GLN149 | |
| B | ARG164 | |
| B | HIS210 | |
| B | HIS215 | |
| B | LYS312 | |
| B | TYR315 | |
| B | ASP319 | |
| B | GLN375 | |
| C | GLN149 | |
| C | ARG164 | |
| C | HIS210 | |
| A | ARG164 | |
| C | HIS215 | |
| C | LYS312 | |
| C | TYR315 | |
| C | ASP319 | |
| C | GLN375 | |
| D | GLN149 | |
| D | ARG164 | |
| D | HIS210 | |
| D | HIS215 | |
| D | LYS312 | |
| A | HIS210 | |
| D | TYR315 | |
| D | ASP319 | |
| D | GLN375 | |
| A | HIS215 | |
| A | LYS312 | |
| A | TYR315 | |
| A | ASP319 | |
| A | GLN375 | |
| B | GLN149 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 28 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:24141705, ECO:0007744|PDB:4BZB |
| Chain | Residue | Details |
| A | LEU150 | |
| B | ARG206 | |
| B | ASN207 | |
| B | ASP311 | |
| B | ARG366 | |
| B | TYR374 | |
| C | LEU150 | |
| C | HIS167 | |
| C | ARG206 | |
| C | ASN207 | |
| C | ASP311 | |
| A | HIS167 | |
| C | ARG366 | |
| C | TYR374 | |
| D | LEU150 | |
| D | HIS167 | |
| D | ARG206 | |
| D | ASN207 | |
| D | ASP311 | |
| D | ARG366 | |
| D | TYR374 | |
| A | ARG206 | |
| A | ASN207 | |
| A | ASP311 | |
| A | ARG366 | |
| A | TYR374 | |
| B | LEU150 | |
| B | 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 |
| A | VAL156 | |
| C | ARG372 | |
| C | HIS376 | |
| C | LYS377 | |
| D | VAL156 | |
| D | ARG372 | |
| D | HIS376 | |
| D | LYS377 | |
| A | ARG372 | |
| A | HIS376 | |
| A | LYS377 | |
| B | VAL156 | |
| B | ARG372 | |
| B | HIS376 | |
| B | LYS377 | |
| C | 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 |
| A | ARG333 | |
| D | ARG333 | |
| D | ARG352 | |
| D | LYS354 | |
| A | ARG352 | |
| A | LYS354 | |
| B | ARG333 | |
| B | ARG352 | |
| B | LYS354 | |
| C | ARG333 | |
| C | ARG352 | |
| C | 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 |
| A | ASN358 | |
| B | ASN358 | |
| C | ASN358 | |
| D | 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 |
| A | ARG451 | |
| A | LYS455 | |
| B | ARG451 | |
| B | LYS455 | |
| C | ARG451 | |
| C | LYS455 | |
| D | ARG451 | |
| D | 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 |
| A | LYS523 | |
| B | LYS523 | |
| C | LYS523 | |
| D | 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 |
| A | THR592 | |
| B | THR592 | |
| C | THR592 | |
| D | 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 |
| A | LYS467 | |
| B | LYS622 | |
| C | LYS467 | |
| C | LYS469 | |
| C | LYS492 | |
| C | LYS622 | |
| D | LYS467 | |
| D | LYS469 | |
| D | LYS492 | |
| D | LYS622 | |
| A | LYS469 | |
| A | LYS492 | |
| A | LYS622 | |
| B | LYS467 | |
| B | LYS469 | |
| B | LYS492 |
