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6DW4

SAMHD1 Bound to Cladribine-TP in the Catalytic Pocket and Allosteric Pocket

Functional Information from PDB Data
site_idAC1
Number of Residues26
Detailsbinding site for residue HF7 D 701
ChainResidue
DGLN149
DTYR315
DASP319
DARG366
DTYR374
DGLN375
DMG704
DHOH803
DHOH804
DHOH810
DHOH826
DLEU150
DHOH857
DHOH885
DHOH914
DHOH915
DHOH934
DHOH943
DHOH962
DARG164
DARG206
DHIS210
DHIS215
DHIS233
DASP311
DLYS312

site_idAC2
Number of Residues22
Detailsbinding site for residue HF7 D 702
ChainResidue
BVAL156
BPHE157
BILE325
BARG372
BHIS376
BLYS377
CVAL117
CASN119
CMG702
CGTP703
CHOH924
DARG333
DPHE337
DARG352
DLYS354
DASN358
DLYS523
DHOH816
DHOH824
DHOH903
DHOH946
DHOH984

site_idAC3
Number of Residues21
Detailsbinding site for residue GTP D 703
ChainResidue
ATYR155
AVAL156
AVAL378
AARG451
CLYS523
CHF7704
CMG705
DLYS116
DVAL117
DILE118
DASP137
DGLN142
DARG145
DPHE165
DHOH858
DHOH861
DHOH886
DHOH904
DHOH921
DHOH941
DHOH945

site_idAC4
Number of Residues6
Detailsbinding site for residue MG D 704
ChainResidue
DLYS312
DHF7701
DHOH845
DHOH914
DHOH915
DHOH943

site_idAC5
Number of Residues23
Detailsbinding site for residue HF7 C 701
ChainResidue
CGLN149
CLEU150
CARG164
CARG206
CHIS210
CHIS215
CHIS233
CASP311
CLYS312
CTYR315
CASP319
CARG366
CTYR374
CGLN375
CMG706
CNA707
CHOH804
CHOH847
CHOH875
CHOH926
CHOH928
CHOH961
CHOH963

site_idAC6
Number of Residues4
Detailsbinding site for residue MG C 702
ChainResidue
CGTP703
CHOH924
DHF7702
CLYS116

site_idAC7
Number of Residues20
Detailsbinding site for residue GTP C 703
ChainResidue
BTYR155
BVAL156
BVAL378
BARG451
BLYS455
CLYS116
CVAL117
CILE118
CASP137
CGLN142
CARG145
CPHE165
CMG702
CHOH924
CHOH933
CHOH952
CHOH965
CHOH967
DLYS523
DHF7702

site_idAC8
Number of Residues26
Detailsbinding site for residue HF7 C 704
ChainResidue
AVAL156
APHE157
AILE325
AARG372
AHIS376
AHOH994
CASP330
CARG333
CARG352
CLYS354
CASN358
CLYS523
CMG705
CHOH801
CHOH816
CHOH831
CHOH852
CHOH870
CHOH939
CHOH962
CHOH966
DVAL117
DASN119
DGTP703
DHOH941
DHOH945

site_idAC9
Number of Residues4
Detailsbinding site for residue MG C 705
ChainResidue
CLYS523
CHF7704
DGTP703
DHOH941

site_idAD1
Number of Residues5
Detailsbinding site for residue MG C 706
ChainResidue
CHF7701
CHOH829
CHOH843
CHOH926
CHOH928

site_idAD2
Number of Residues3
Detailsbinding site for residue NA C 707
ChainResidue
CGLY153
CALA373
CHF7701

site_idAD3
Number of Residues24
Detailsbinding site for residue HF7 B 701
ChainResidue
AVAL117
AASN119
AMG701
AGTP702
BASP330
BARG333
BPHE337
BARG352
BLYS354
BASN358
BLYS523
BHOH830
BHOH858
BHOH865
BHOH933
BHOH940
DVAL156
DPHE157
DILE325
DARG372
DHIS376
DLYS377
DVAL378
DHOH927

site_idAD4
Number of Residues20
Detailsbinding site for residue GTP B 702
ChainResidue
ALYS523
AHF7703
AMG704
BLYS116
BVAL117
BILE118
BASP137
BGLN142
BARG145
BPHE165
BHOH849
BHOH866
BHOH869
BHOH871
BHOH902
CTYR155
CVAL156
CVAL378
CARG451
CLYS455

site_idAD5
Number of Residues26
Detailsbinding site for residue HF7 B 703
ChainResidue
BGLN149
BLEU150
BARG164
BARG206
BASN207
BHIS210
BHIS215
BHIS233
BASP311
BLYS312
BTYR315
BASP319
BARG366
BTYR374
BGLN375
BMG704
BHOH802
BHOH829
BHOH851
BHOH862
BHOH888
BHOH922
BHOH930
BHOH936
BHOH944
BHOH961

site_idAD6
Number of Residues5
Detailsbinding site for residue MG B 704
ChainResidue
BHF7703
BHOH818
BHOH851
BHOH930
BHOH944

site_idAD7
Number of Residues3
Detailsbinding site for residue MG A 701
ChainResidue
AGTP702
AHOH926
BHF7701

site_idAD8
Number of Residues20
Detailsbinding site for residue GTP A 702
ChainResidue
ALYS116
AVAL117
AILE118
AASP137
AGLN142
AARG145
APHE165
AMG701
AHOH872
AHOH926
AHOH932
AHOH933
AHOH964
BLYS523
BHF7701
DTYR155
DVAL156
DVAL378
DARG451
DLYS455

site_idAD9
Number of Residues22
Detailsbinding site for residue HF7 A 703
ChainResidue
AARG333
APHE337
AARG352
ALYS354
AASN358
ALYS523
AMG704
AHOH821
AHOH839
AHOH875
AHOH980
AHOH983
BVAL117
BASN119
BGTP702
CVAL156
CPHE157
CILE325
CARG372
CHIS376
CLYS377
CHOH935

site_idAE1
Number of Residues4
Detailsbinding site for residue MG A 704
ChainResidue
AHF7703
BLYS116
BGTP702
BHOH869

site_idAE2
Number of Residues26
Detailsbinding site for residue HF7 A 705
ChainResidue
AGLN149
ALEU150
AARG164
AARG206
AASN207
AHIS210
AHIS215
AHIS233
AASP311
ALYS312
ATYR315
AASP319
AARG366
ATYR374
AGLN375
AMG706
AHOH803
AHOH865
AHOH882
AHOH895
AHOH896
AHOH905
AHOH916
AHOH935
AHOH972
AHOH999

site_idAE3
Number of Residues5
Detailsbinding site for residue MG A 706
ChainResidue
AHF7705
AHOH865
AHOH882
AHOH896
AHOH935

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

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
DLYS116
CARG352
CASN358
CLYS523
BLYS116
BASP137
BARG333
BARG352
BASN358
BLYS523
ALYS116
DASP137
AASP137
AARG333
AARG352
AASN358
ALYS523
DARG333
DARG352
DASN358
DLYS523
CLYS116
CASP137
CARG333

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
DASN119
CLYS455
BASN119
BHIS376
BLYS377
BARG451
BLYS455
AASN119
AHIS376
ALYS377
AARG451
DHIS376
ALYS455
DLYS377
DARG451
DLYS455
CASN119
CHIS376
CLYS377
CARG451

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

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
DHIS167
BARG206
BASN207
BASP311
AHIS167
AARG206
AASN207
AASP311
DARG206
DASN207
DASP311
CHIS167
CARG206
CASN207
CASP311
BHIS167

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
DTHR592
CTHR592
BTHR592
ATHR592

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

221716

PDB entries from 2024-06-26

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