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4BZB

Crystal structure of the tetrameric dGTP-bound SAMHD1 mutant catalytic core

Functional Information from PDB Data
site_idAC1
Number of Residues25
DetailsBINDING SITE FOR RESIDUE DGT A 700
ChainResidue
AGLN149
AASP319
AARG366
ATYR374
AGLN375
AMG750
AHOH2030
AHOH2052
AHOH2053
AHOH2057
AHOH2061
ALEU150
AHOH2065
AHOH2087
AHOH2220
AHOH2221
AHOH2222
AHOH2223
AARG164
AARG206
AHIS210
AHIS215
AHIS233
ALYS312
ATYR315

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MG A 750
ChainResidue
ADGT700
AHOH2052
AHOH2053
AHOH2084
AHOH2222

site_idAC3
Number of Residues23
DetailsBINDING SITE FOR RESIDUE DGT A 800
ChainResidue
AVAL156
APHE157
AILE325
AARG372
AHIS376
ALYS377
AMG850
ADGT900
AHOH2136
AHOH2139
AHOH2224
AHOH2225
AHOH2226
CASP330
CARG333
CPHE337
CARG352
CLYS354
CASN358
CLYS523
DVAL117
DILE118
DASN119

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE MG A 850
ChainResidue
ADGT800
ADGT900
AHOH2226
DLYS116

site_idAC5
Number of Residues20
DetailsBINDING SITE FOR RESIDUE DGT A 900
ChainResidue
ATYR155
AVAL156
AVAL378
AARG451
ALYS455
ADGT800
AMG850
AHOH2181
AHOH2182
AHOH2226
AHOH2227
AHOH2228
CLYS523
DLYS116
DVAL117
DILE118
DASP137
DGLN142
DARG145
DPHE165

site_idAC6
Number of Residues28
DetailsBINDING SITE FOR RESIDUE DGT B 700
ChainResidue
BHOH2101
BHOH2160
BHOH2259
BHOH2260
BHOH2261
BHOH2262
BGLN149
BLEU150
BARG164
BARG206
BHIS210
BHIS215
BHIS233
BLYS312
BTYR315
BASP319
BARG366
BTYR374
BGLN375
BMG750
BHOH2026
BHOH2032
BHOH2052
BHOH2053
BHOH2057
BHOH2058
BHOH2063
BHOH2074

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MG B 750
ChainResidue
BDGT700
BHOH2052
BHOH2053
BHOH2098
BHOH2261

site_idAC8
Number of Residues24
DetailsBINDING SITE FOR RESIDUE DGT B 800
ChainResidue
BVAL156
BPHE157
BILE325
BARG372
BHIS376
BLYS377
BMG850
BDGT900
BHOH2153
BHOH2157
BHOH2263
BHOH2264
BHOH2265
BHOH2267
CVAL117
CASN119
CHIS125
DASP330
DARG333
DPHE337
DARG352
DLYS354
DASN358
DLYS523

site_idAC9
Number of Residues3
DetailsBINDING SITE FOR RESIDUE MG B 850
ChainResidue
BDGT800
BDGT900
BHOH2265

site_idBC1
Number of Residues23
DetailsBINDING SITE FOR RESIDUE DGT B 900
ChainResidue
BTYR155
BVAL156
BVAL378
BARG451
BLYS455
BDGT800
BMG850
BHOH2199
BHOH2200
BHOH2265
BHOH2266
BHOH2268
BHOH2269
BHOH2270
BHOH2271
CLYS116
CVAL117
CILE118
CASP137
CGLN142
CARG145
CPHE165
DLYS523

site_idBC2
Number of Residues24
DetailsBINDING SITE FOR RESIDUE DGT C 700
ChainResidue
CGLN149
CLEU150
CARG164
CARG206
CHIS210
CHIS215
CHIS233
CASP311
CLYS312
CTYR315
CASP319
CARG366
CTYR374
CGLN375
CMG750
CHOH2024
CHOH2045
CHOH2046
CHOH2050
CHOH2053
CHOH2068
CHOH2070
CHOH2152
CHOH2153

site_idBC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MG C 750
ChainResidue
CDGT700
CHOH2045
CHOH2046
CHOH2068
CHOH2152

site_idBC4
Number of Residues23
DetailsBINDING SITE FOR RESIDUE DGT C 800
ChainResidue
AASP330
AARG333
APHE337
AARG352
ALYS354
AASN358
ALYS523
AHOH2121
AHOH2123
BVAL117
BASN119
BHOH2003
CVAL156
CPHE157
CARG372
CHIS376
CLYS377
CMG850
CDGT900
CHOH2100
CHOH2103
CHOH2154
CHOH2155

site_idBC5
Number of Residues3
DetailsBINDING SITE FOR RESIDUE MG C 850
ChainResidue
BHOH2003
CDGT800
CDGT900

site_idBC6
Number of Residues22
DetailsBINDING SITE FOR RESIDUE DGT C 900
ChainResidue
ALYS523
BLYS116
BVAL117
BILE118
BASP137
BGLN142
BARG145
BPHE165
BHOH2003
BHOH2004
CTYR155
CVAL156
CVAL378
CARG451
CLYS455
CDGT800
CMG850
CHOH2125
CHOH2128
CHOH2129
CHOH2131
CHOH2156

site_idBC7
Number of Residues30
DetailsBINDING SITE FOR RESIDUE DGT D 700
ChainResidue
DGLN149
DLEU150
DARG164
DARG206
DHIS210
DHIS215
DHIS233
DLYS312
DTYR315
DASP319
DARG366
DTYR374
DGLN375
DMG750
DHOH2022
DHOH2025
DHOH2026
DHOH2049
DHOH2050
DHOH2054
DHOH2055
DHOH2060
DHOH2064
DHOH2087
DHOH2090
DHOH2134
DHOH2214
DHOH2215
DHOH2217
DHOH2218

site_idBC8
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MG D 750
ChainResidue
DDGT700
DHOH2049
DHOH2050
DHOH2087
DHOH2217

site_idBC9
Number of Residues24
DetailsBINDING SITE FOR RESIDUE DGT D 800
ChainResidue
AVAL117
AILE118
AASN119
AHOH2004
BASP330
BARG333
BPHE337
BARG352
BLYS354
BASN358
BLYS523
BHOH2135
BHOH2139
DVAL156
DPHE157
DARG372
DHIS376
DLYS377
DMG850
DDGT900
DHOH2127
DHOH2132
DHOH2219
DHOH2220

site_idCC1
Number of Residues3
DetailsBINDING SITE FOR RESIDUE MG D 850
ChainResidue
AHOH2004
DDGT800
DDGT900

site_idCC2
Number of Residues23
DetailsBINDING SITE FOR RESIDUE DGT D 900
ChainResidue
ALYS116
AVAL117
AILE118
AASP137
AGLN142
AARG145
APHE165
AHOH2004
AHOH2005
BLYS523
BHOH2232
DTYR155
DVAL156
DVAL378
DARG451
DLYS455
DDGT800
DMG850
DHOH2162
DHOH2163
DHOH2164
DHOH2221
DHOH2222

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsACT_SITE: ACT_SITE => ECO:0000305|PubMed:22056990
ChainResidueDetails
AHIS233
BHIS233
CHIS233
DHIS233

site_idSWS_FT_FI2
Number of Residues24
DetailsBINDING: in other chain => ECO:0000269|PubMed:24141705, ECO:0000269|PubMed:24217394, ECO:0000269|PubMed:25267621, ECO:0000269|PubMed:25288794, ECO:0000269|PubMed:25760601, ECO:0000269|PubMed:26294762, ECO:0000269|PubMed:26431200
ChainResidueDetails
ALYS116
BARG352
BASN358
BLYS523
CLYS116
CASP137
CARG333
CARG352
CASN358
CLYS523
DLYS116
AASP137
DASP137
DARG333
DARG352
DASN358
DLYS523
AARG333
AARG352
AASN358
ALYS523
BLYS116
BASP137
BARG333

site_idSWS_FT_FI3
Number of Residues20
DetailsBINDING: BINDING => ECO:0000269|PubMed:24141705, ECO:0000269|PubMed:24217394, ECO:0000269|PubMed:25267621, ECO:0000269|PubMed:25288794, ECO:0000269|PubMed:25760601, ECO:0000269|PubMed:26294762, ECO:0000269|PubMed:26431200
ChainResidueDetails
AASN119
BLYS455
CASN119
CHIS376
CLYS377
CARG451
CLYS455
DASN119
DHIS376
DLYS377
DARG451
AHIS376
DLYS455
ALYS377
AARG451
ALYS455
BASN119
BHIS376
BLYS377
BARG451

site_idSWS_FT_FI4
Number of Residues32
DetailsBINDING: BINDING => ECO:0000269|PubMed:24141705
ChainResidueDetails
AGLN149
BARG164
BHIS210
BASP309
BTYR315
BASP319
BARG366
BHIS370
CGLN149
CARG164
CHIS210
AARG164
CASP309
CTYR315
CASP319
CARG366
CHIS370
DGLN149
DARG164
DHIS210
DASP309
DTYR315
AHIS210
DASP319
DARG366
DHIS370
AASP309
ATYR315
AASP319
AARG366
AHIS370
BGLN149

site_idSWS_FT_FI5
Number of Residues16
DetailsBINDING: BINDING => ECO:0000269|PubMed:24141705, ECO:0000269|PubMed:24217394, ECO:0000269|PubMed:25288794, ECO:0000269|PubMed:25760601, ECO:0000269|PubMed:26431200
ChainResidueDetails
AHIS167
CARG206
CASN207
CASP311
DHIS167
DARG206
DASN207
DASP311
AARG206
AASN207
AASP311
BHIS167
BARG206
BASN207
BASP311
CHIS167

site_idSWS_FT_FI6
Number of Residues4
DetailsMOD_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
ChainResidueDetails
ATHR592
BTHR592
CTHR592
DTHR592

site_idSWS_FT_FI7
Number of Residues20
DetailsCROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2) => ECO:0007744|PubMed:28112733
ChainResidueDetails
ALYS467
BLYS622
CLYS467
CLYS469
CLYS492
CLYS622
DLYS467
DLYS469
DLYS492
DLYS622
ALYS469
ALYS492
ALYS622
BLYS467
BLYS469
BLYS492

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PDB entries from 2024-07-24

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