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6DWD

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

Functional Information from PDB Data
site_idAC1
Number of Residues29
Detailsbinding site for residue HDV D 701
ChainResidue
DGLN149
DTYR315
DASP319
DARG366
DTYR374
DGLN375
DMG705
DMG706
DHOH810
DHOH823
DHOH847
DLEU150
DHOH854
DHOH866
DHOH897
DHOH908
DHOH917
DHOH942
DHOH965
DHOH987
DHOH993
DHOH998
DARG164
DARG206
DHIS210
DHIS215
DHIS233
DASP311
DLYS312

site_idAC2
Number of Residues23
Detailsbinding site for residue GTP D 702
ChainResidue
ALYS116
AVAL117
AILE118
AASP137
AGLN142
AARG145
APHE165
AMG701
BLYS523
BHDV701
DTYR155
DVAL156
DVAL378
DARG451
DLYS455
DHOH833
DHOH845
DHOH907
DHOH924
DHOH940
DHOH946
DHOH955
DHOH982

site_idAC3
Number of Residues23
Detailsbinding site for residue HDV D 703
ChainResidue
BVAL156
BPHE157
BILE325
BARG372
BHIS376
BLYS377
BGTP703
BHOH927
CVAL117
CASN119
CMG703
DARG333
DPHE337
DARG352
DLYS354
DASN358
DLYS523
DHOH830
DHOH831
DHOH874
DHOH888
DHOH925
DHOH988

site_idAC4
Number of Residues22
Detailsbinding site for residue GTP D 704
ChainResidue
ATYR155
AVAL156
AVAL378
AARG451
CLYS523
CHDV704
CMG705
CHOH965
DLYS116
DVAL117
DILE118
DASP137
DGLN142
DARG145
DPHE165
DHOH829
DHOH836
DHOH876
DHOH894
DHOH901
DHOH934
DHOH964

site_idAC5
Number of Residues5
Detailsbinding site for residue MG D 705
ChainResidue
DHOH866
DHOH917
DHOH993
DHDV701
DHOH847

site_idAC6
Number of Residues5
Detailsbinding site for residue MG D 706
ChainResidue
DARG164
DHIS167
DASN207
DASP311
DHDV701

site_idAC7
Number of Residues6
Detailsbinding site for residue NA D 707
ChainResidue
DARG333
DPHE334
DPHE337
DGLU355
DHOH1025
DHOH1049

site_idAC8
Number of Residues5
Detailsbinding site for residue NA D 708
ChainResidue
BARG372
DGLY357
DASN358
DASP361
DHOH1062

site_idAC9
Number of Residues2
Detailsbinding site for residue NA D 709
ChainResidue
DVAL457
DASP583

site_idAD1
Number of Residues4
Detailsbinding site for residue NA D 710
ChainResidue
DILE468
DTYR473
DASN504
DGLN548

site_idAD2
Number of Residues2
Detailsbinding site for residue NA D 711
ChainResidue
DNA712
DSIN714

site_idAD3
Number of Residues3
Detailsbinding site for residue NA D 712
ChainResidue
DNA711
DSIN714
DHOH881

site_idAD4
Number of Residues2
Detailsbinding site for residue GLY D 713
ChainResidue
DARG305
DHIS517

site_idAD5
Number of Residues7
Detailsbinding site for residue SIN D 714
ChainResidue
DASN452
DPHE454
DLYS555
DNA711
DNA712
DHOH994
DHOH1024

site_idAD6
Number of Residues27
Detailsbinding site for residue HDV C 701
ChainResidue
CGLN149
CLEU150
CARG164
CARG206
CHIS210
CHIS215
CHIS233
CASP311
CLYS312
CTYR315
CASP319
CARG366
CTYR374
CGLN375
CMG706
CMG707
CHOH811
CHOH812
CHOH822
CHOH871
CHOH885
CHOH900
CHOH902
CHOH930
CHOH936
CHOH954
CHOH998

site_idAD7
Number of Residues21
Detailsbinding site for residue GTP C 702
ChainResidue
ALYS523
AHDV702
AMG703
BLYS116
BVAL117
BILE118
BASP137
BGLN142
BARG145
BPHE165
CTYR155
CVAL156
CVAL378
CARG451
CLYS455
CHOH875
CHOH886
CHOH891
CHOH929
CHOH931
CHOH992

site_idAD8
Number of Residues4
Detailsbinding site for residue MG C 703
ChainResidue
BGTP703
BHOH927
CLYS116
DHDV703

site_idAD9
Number of Residues25
Detailsbinding site for residue HDV C 704
ChainResidue
AVAL156
APHE157
AILE325
AARG372
AHIS376
AHOH859
CASP330
CARG333
CARG352
CLYS354
CASN358
CLYS523
CMG705
CHOH814
CHOH827
CHOH868
CHOH913
CHOH914
CHOH965
CHOH975
CHOH984
DVAL117
DASN119
DGTP704
DHOH934

site_idAE1
Number of Residues3
Detailsbinding site for residue MG C 705
ChainResidue
CHDV704
DGTP704
DHOH934

site_idAE2
Number of Residues5
Detailsbinding site for residue MG C 706
ChainResidue
CHDV701
CHOH822
CHOH885
CHOH900
CHOH954

site_idAE3
Number of Residues5
Detailsbinding site for residue MG C 707
ChainResidue
CARG164
CHIS167
CASN207
CASP311
CHDV701

site_idAE4
Number of Residues3
Detailsbinding site for residue NA C 708
ChainResidue
CPHE334
CGLU355
CHOH970

site_idAE5
Number of Residues6
Detailsbinding site for residue NA C 709
ChainResidue
AARG372
CGLY357
CASN358
CASP361
CHOH1036
CHOH1040

site_idAE6
Number of Residues4
Detailsbinding site for residue NA C 710
ChainResidue
BTYR450
CSER247
CASN248
CHOH947

site_idAE7
Number of Residues2
Detailsbinding site for residue NA C 711
ChainResidue
CGLU292
CHOH1021

site_idAE8
Number of Residues3
Detailsbinding site for residue GLY C 712
ChainResidue
CASN452
CPHE454
CHOH858

site_idAE9
Number of Residues2
Detailsbinding site for residue GLY C 713
ChainResidue
CTYR450
CASN452

site_idAF1
Number of Residues5
Detailsbinding site for residue PO4 C 714
ChainResidue
CARG305
CARG348
CHIS517
CARG531
CHOH892

site_idAF2
Number of Residues25
Detailsbinding site for residue HDV B 701
ChainResidue
AVAL117
AASN119
AMG701
BASP330
BARG333
BPHE337
BARG352
BLYS354
BASN358
BLYS523
BHOH820
BHOH835
BHOH842
BHOH868
BHOH886
BHOH936
DVAL156
DPHE157
DILE325
DARG372
DHIS376
DLYS377
DVAL378
DGTP702
DHOH982

site_idAF3
Number of Residues26
Detailsbinding site for residue HDV B 702
ChainResidue
BGLN149
BLEU150
BARG164
BARG206
BHIS210
BHIS215
BHIS233
BASP311
BLYS312
BTYR315
BASP319
BARG366
BTYR374
BGLN375
BMG704
BHOH804
BHOH817
BHOH829
BHOH876
BHOH878
BHOH891
BHOH902
BHOH904
BHOH918
BHOH960
BHOH975

site_idAF4
Number of Residues21
Detailsbinding site for residue GTP B 703
ChainResidue
BTYR155
BVAL156
BVAL378
BARG451
BLYS455
BHOH833
BHOH856
BHOH927
BHOH942
BHOH983
BHOH990
CLYS116
CVAL117
CILE118
CASP137
CGLN142
CARG145
CPHE165
CMG703
DLYS523
DHDV703

site_idAF5
Number of Residues5
Detailsbinding site for residue MG B 704
ChainResidue
BHDV702
BHOH829
BHOH876
BHOH891
BHOH975

site_idAF6
Number of Residues6
Detailsbinding site for residue NA B 705
ChainResidue
BGLN271
BTYR298
BSER302
BHOH901
BHOH925
BHOH973

site_idAF7
Number of Residues3
Detailsbinding site for residue NA B 706
ChainResidue
BASN425
BHOH1019
CASN425

site_idAF8
Number of Residues6
Detailsbinding site for residue NA B 707
ChainResidue
BTYR360
BASP361
BLEU541
BHOH880
BHOH1015
DHIS364

site_idAF9
Number of Residues2
Detailsbinding site for residue NA B 708
ChainResidue
DLYS377
DHOH1056

site_idAG1
Number of Residues7
Detailsbinding site for residue GLY B 709
ChainResidue
BGLY357
BASN358
BASP361
BHOH862
BHOH883
DARG371
DARG372

site_idAG2
Number of Residues6
Detailsbinding site for residue SIN B 710
ChainResidue
BGLN447
BASN452
BPHE454
BLYS555
BVAL557
BHOH838

site_idAG3
Number of Residues3
Detailsbinding site for residue MG A 701
ChainResidue
BHDV701
DGTP702
DHOH982

site_idAG4
Number of Residues25
Detailsbinding site for residue HDV A 702
ChainResidue
AASP330
AARG333
APHE337
AARG352
ALYS354
AASN358
ALYS523
AMG703
ANA708
AHOH803
AHOH842
AHOH933
AHOH938
AHOH941
BVAL117
BASN119
CVAL156
CPHE157
CILE325
CARG372
CHIS376
CLYS377
CVAL378
CGTP702
CHOH886

site_idAG5
Number of Residues3
Detailsbinding site for residue MG A 703
ChainResidue
AHDV702
CGTP702
CHOH886

site_idAG6
Number of Residues28
Detailsbinding site for residue HDV A 704
ChainResidue
AGLN149
ALEU150
AARG164
AARG206
AHIS210
AHIS215
AHIS233
AASP311
ALYS312
ATYR315
AASP319
AARG366
ATYR374
AGLN375
AMG705
AHOH805
AHOH821
AHOH824
AHOH848
AHOH851
AHOH877
AHOH882
AHOH893
AHOH932
AHOH939
AHOH950
AHOH963
AHOH1030

site_idAG7
Number of Residues5
Detailsbinding site for residue MG A 705
ChainResidue
AHDV704
AHOH851
AHOH932
AHOH939
AHOH1030

site_idAG8
Number of Residues5
Detailsbinding site for residue NA A 706
ChainResidue
ATYR298
ASER302
AHOH952
AHOH972
AHOH985

site_idAG9
Number of Residues2
Detailsbinding site for residue NA A 707
ChainResidue
AASN425
DASN425

site_idAH1
Number of Residues3
Detailsbinding site for residue NA A 708
ChainResidue
AASP330
AHDV702
CGLY324

site_idAH2
Number of Residues3
Detailsbinding site for residue NA A 709
ChainResidue
AGLU262
ACYS266
AHOH1062

site_idAH3
Number of Residues2
Detailsbinding site for residue NA A 710
ChainResidue
AALA225
AHOH909

site_idAH4
Number of Residues5
Detailsbinding site for residue NA A 711
ChainResidue
AASN425
AGLU429
ANA713
AHOH1016
AHOH1064

site_idAH5
Number of Residues2
Detailsbinding site for residue NA A 712
ChainResidue
AALA402
AGLU417

site_idAH6
Number of Residues4
Detailsbinding site for residue NA A 713
ChainResidue
AGLU398
AGLU429
ANA711
AHOH1016

site_idAH7
Number of Residues3
Detailsbinding site for residue NA A 714
ChainResidue
AARG194
AGLU263
ATCE718

site_idAH8
Number of Residues7
Detailsbinding site for residue GLY A 715
ChainResidue
AGLY357
AASN358
AASP361
AHOH942
AHOH1033
CARG371
CARG372

site_idAH9
Number of Residues3
Detailsbinding site for residue GLY A 716
ChainResidue
ALYS288
AHOH809
AHOH901

site_idAI1
Number of Residues8
Detailsbinding site for residue GLY A 717
ChainResidue
ASER192
AARG194
AASP195
AARG290
ALYS294
ATCE718
AHOH898
AHOH993

site_idAI2
Number of Residues6
Detailsbinding site for residue TCE A 718
ChainResidue
APRO291
AASN293
ANA714
AGLY717
AHOH931
AHOH1011

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

218853

PDB entries from 2024-04-24

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