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6DW5

SAMHD1 Bound to Gemcitabine-TP in the Catalytic Pocket

Functional Information from PDB Data
site_idAC1
Number of Residues25
Detailsbinding site for residue GTF A 701
ChainResidue
AGLN149
ALYS312
ATYR315
AASP319
AARG366
ATYR374
AGLN375
AMG707
AMG708
AHOH805
AHOH807
ALEU150
AHOH814
AHOH831
AHOH836
AHOH837
AHOH847
AHOH915
AARG164
AARG206
AASN207
AHIS210
AHIS215
AHIS233
AASP311

site_idAC2
Number of Residues20
Detailsbinding site for residue GTP A 702
ChainResidue
ATYR155
AVAL156
AVAL378
AARG451
AHOH824
AHOH830
AHOH841
AHOH869
AHOH921
CLYS523
CDTP702
CMG703
DLYS116
DVAL117
DILE118
DASP137
DGLN142
DARG145
DPHE165
DHOH911

site_idAC3
Number of Residues21
Detailsbinding site for residue DTP A 703
ChainResidue
AARG333
APHE337
AARG352
ALYS354
AASN358
ALYS523
AMG704
AHOH849
AHOH866
AHOH883
AHOH907
BVAL117
BASN119
BGTP703
BHOH860
CVAL156
CPHE157
CARG372
CHIS376
CLYS377
CHOH808

site_idAC4
Number of Residues3
Detailsbinding site for residue MG A 704
ChainResidue
ADTP703
BGTP703
BHOH860

site_idAC5
Number of Residues3
Detailsbinding site for residue MG A 705
ChainResidue
BDTP704
DGTP703
DHOH863

site_idAC6
Number of Residues4
Detailsbinding site for residue NA A 706
ChainResidue
ATYR298
ASER302
AHOH858
AHOH914

site_idAC7
Number of Residues4
Detailsbinding site for residue MG A 707
ChainResidue
ATYR315
AARG366
AHIS370
AGTF701

site_idAC8
Number of Residues4
Detailsbinding site for residue MG A 708
ChainResidue
AASP311
ATYR315
AGTF701
AHOH847

site_idAC9
Number of Residues21
Detailsbinding site for residue GTF B 701
ChainResidue
BMG706
BHOH806
BHOH835
BHOH859
BHOH879
BHOH880
BGLN149
BLEU150
BARG164
BARG206
BASN207
BHIS210
BHIS215
BHIS233
BASP311
BLYS312
BTYR315
BASP319
BARG366
BTYR374
BGLN375

site_idAD1
Number of Residues18
Detailsbinding site for residue GTP B 702
ChainResidue
BTYR155
BVAL156
BARG451
BLYS455
BHOH815
BHOH852
BHOH910
BHOH921
CLYS116
CVAL117
CILE118
CASP137
CGLN142
CARG145
CPHE165
CMG704
DLYS523
DDTP701

site_idAD2
Number of Residues20
Detailsbinding site for residue GTP B 703
ChainResidue
ALYS523
ADTP703
AMG704
BLYS116
BVAL117
BILE118
BASP137
BGLN142
BARG145
BPHE165
BHOH832
BHOH844
BHOH860
BHOH882
BHOH885
BHOH920
CTYR155
CVAL156
CARG451
CLYS455

site_idAD3
Number of Residues23
Detailsbinding site for residue DTP B 704
ChainResidue
AVAL117
AASN119
AMG705
BARG333
BPHE337
BARG352
BLYS354
BASN358
BLYS523
BHOH816
BHOH828
BHOH830
BHOH851
BHOH854
BHOH900
DVAL156
DPHE157
DARG372
DHIS376
DLYS377
DVAL378
DGTP703
DHOH863

site_idAD4
Number of Residues5
Detailsbinding site for residue NA B 705
ChainResidue
BTYR298
BSER302
BHOH834
BHOH865
BHOH913

site_idAD5
Number of Residues2
Detailsbinding site for residue MG B 706
ChainResidue
BGLU234
BGTF701

site_idAD6
Number of Residues4
Detailsbinding site for residue NI C 701
ChainResidue
BHIS321
BHIS322
CHIS321
CHIS322

site_idAD7
Number of Residues21
Detailsbinding site for residue DTP C 702
ChainResidue
AVAL156
APHE157
AARG372
AHIS376
AGTP702
AHOH830
AHOH921
CARG333
CARG352
CLYS354
CASN358
CLYS523
CMG703
CHOH851
CHOH859
CHOH882
CHOH888
CHOH893
CHOH904
DVAL117
DASN119

site_idAD8
Number of Residues3
Detailsbinding site for residue MG C 703
ChainResidue
AGTP702
AHOH921
CDTP702

site_idAD9
Number of Residues3
Detailsbinding site for residue MG C 704
ChainResidue
BGTP702
BHOH852
DDTP701

site_idAE1
Number of Residues24
Detailsbinding site for residue GTF C 705
ChainResidue
CGLN149
CLEU150
CARG164
CHIS167
CARG206
CASN207
CHIS210
CHIS215
CHIS233
CASP311
CLYS312
CTYR315
CASP319
CARG366
CHIS370
CTYR374
CGLN375
CNA706
CHOH810
CHOH812
CHOH838
CHOH843
CHOH870
CHOH891

site_idAE2
Number of Residues6
Detailsbinding site for residue NA C 706
ChainResidue
CTYR374
CASN380
CASP383
CGTF705
CHOH804
CHOH866

site_idAE3
Number of Residues5
Detailsbinding site for residue NA C 707
ChainResidue
CTYR298
CSER302
CHOH841
CHOH844
CHOH898

site_idAE4
Number of Residues18
Detailsbinding site for residue DTP D 701
ChainResidue
BVAL156
BPHE157
BARG372
BHIS376
BLYS377
BGTP702
BHOH852
CVAL117
CASN119
CMG704
DARG333
DPHE337
DARG352
DLYS354
DASN358
DLYS523
DHOH825
DHOH845

site_idAE5
Number of Residues22
Detailsbinding site for residue GTF D 702
ChainResidue
DGLN149
DLEU150
DARG164
DARG206
DHIS210
DHIS215
DHIS233
DLYS312
DTYR315
DASP319
DARG366
DHIS370
DTYR374
DGLN375
DMG704
DMG705
DMG706
DHOH804
DHOH805
DHOH836
DHOH875
DHOH882

site_idAE6
Number of Residues20
Detailsbinding site for residue GTP D 703
ChainResidue
ALYS116
AVAL117
AILE118
AASP137
AGLN142
AARG145
APHE165
AMG705
BLYS523
BDTP704
DTYR155
DVAL156
DVAL378
DARG451
DLYS455
DHOH857
DHOH863
DHOH912
DHOH918
DHOH928

site_idAE7
Number of Residues6
Detailsbinding site for residue MG D 704
ChainResidue
DASP309
DLYS312
DGTF702
DHOH811
DHOH812
DHOH836

site_idAE8
Number of Residues3
Detailsbinding site for residue MG D 705
ChainResidue
DTYR315
DHIS370
DGTF702

site_idAE9
Number of Residues7
Detailsbinding site for residue MG D 706
ChainResidue
DARG164
DARG206
DASN207
DHIS210
DHIS233
DGTF702
DHOH923

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsActive site: {"evidences":[{"source":"PubMed","id":"22056990","evidenceCode":"ECO:0000305"}]}
ChainResidueDetails

site_idSWS_FT_FI2
Number of Residues20
DetailsBinding 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"}]}
ChainResidueDetails

site_idSWS_FT_FI3
Number of Residues4
DetailsBinding site: {"description":"in chain B","evidences":[{"source":"PubMed","id":"25267621","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4TNQ","evidenceCode":"ECO:0007744"}]}
ChainResidueDetails

site_idSWS_FT_FI4
Number of Residues32
DetailsBinding site: {"evidences":[{"source":"PubMed","id":"25267621","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4TNQ","evidenceCode":"ECO:0007744"}]}
ChainResidueDetails

site_idSWS_FT_FI5
Number of Residues28
DetailsBinding site: {"evidences":[{"source":"PubMed","id":"24141705","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4BZB","evidenceCode":"ECO:0007744"}]}
ChainResidueDetails

site_idSWS_FT_FI6
Number of Residues16
DetailsBinding site: {"description":"in chain C","evidences":[{"source":"PubMed","id":"25267621","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4TNQ","evidenceCode":"ECO:0007744"}]}
ChainResidueDetails

site_idSWS_FT_FI7
Number of Residues12
DetailsBinding site: {"description":"in chain A","evidences":[{"source":"PubMed","id":"25267621","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4TNQ","evidenceCode":"ECO:0007744"}]}
ChainResidueDetails

site_idSWS_FT_FI8
Number of Residues4
DetailsBinding 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"}]}
ChainResidueDetails

site_idSWS_FT_FI9
Number of Residues8
DetailsBinding 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"}]}
ChainResidueDetails

site_idSWS_FT_FI10
Number of Residues4
DetailsBinding 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"}]}
ChainResidueDetails

site_idSWS_FT_FI11
Number of Residues16
DetailsCross-link: {"description":"Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2)","evidences":[{"source":"PubMed","id":"28112733","evidenceCode":"ECO:0007744"}]}
ChainResidueDetails

site_idSWS_FT_FI12
Number of Residues3
DetailsModified 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"}]}
ChainResidueDetails

240971

PDB entries from 2025-08-27

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