eF-site ID 6dwd-A
PDB Code 6dwd
Chain A

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Title SAMHD1 Bound to Clofarabine-TP in the Catalytic Pocket and Allosteric Pocket
Classification hydrolase/hydrolase inhibitor
Compound Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Source (SAMH1_HUMAN)
Sequence A:  DTMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGG
GYYVFPGASHNRFEHSLGVGYLAGCLVHALGEKQPELQIS
ERDVLCVQIAGLCRNLGHGPFSHMFDGRFIPLARPEVKWT
HEQGSVMMFEHLINSNGIKPVMEQYGLIPEEDICFIKEQI
VGPLELWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFAR
DCHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGN
LYDMFHTRNSLHRRAYQHKVGNIIDTMITDAFLKADDYIE
ITGAGGKKYRISTAIDDMEAYTKLTDNIFLEILYSTDPKL
KDAREILKQIEYRNLFKYVGETQPTGQIKIKREDYESLPK
EVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHV
SFYCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVD
RKSLYAARQYFVQWCADRNFTKPQDG
Description


Functional site

1) chain A
residue 116
type
sequence K
description binding site for residue GTP D 702
source : AC2

2) chain A
residue 117
type
sequence V
description binding site for residue GTP D 702
source : AC2

3) chain A
residue 118
type
sequence I
description binding site for residue GTP D 702
source : AC2

4) chain A
residue 137
type
sequence D
description binding site for residue GTP D 702
source : AC2

5) chain A
residue 142
type
sequence Q
description binding site for residue GTP D 702
source : AC2

6) chain A
residue 145
type
sequence R
description binding site for residue GTP D 702
source : AC2

7) chain A
residue 165
type
sequence F
description binding site for residue GTP D 702
source : AC2

8) chain A
residue 155
type
sequence Y
description binding site for residue GTP D 704
source : AC4

9) chain A
residue 156
type
sequence V
description binding site for residue GTP D 704
source : AC4

10) chain A
residue 378
type
sequence V
description binding site for residue GTP D 704
source : AC4

11) chain A
residue 451
type
sequence R
description binding site for residue GTP D 704
source : AC4

12) chain A
residue 523
type
sequence K
description binding site for residue GTP C 702
source : AD7

13) chain A
residue 156
type
sequence V
description binding site for residue HDV C 704
source : AD9

14) chain A
residue 157
type
sequence F
description binding site for residue HDV C 704
source : AD9

15) chain A
residue 325
type
sequence I
description binding site for residue HDV C 704
source : AD9

16) chain A
residue 372
type
sequence R
description binding site for residue HDV C 704
source : AD9

17) chain A
residue 376
type
sequence H
description binding site for residue HDV C 704
source : AD9

18) chain A
residue 372
type
sequence R
description binding site for residue NA C 709
source : AE5

19) chain A
residue 117
type
sequence V
description binding site for residue HDV B 701
source : AF2

20) chain A
residue 119
type
sequence N
description binding site for residue HDV B 701
source : AF2

21) chain A
residue 330
type
sequence D
description binding site for residue HDV A 702
source : AG4

22) chain A
residue 333
type
sequence R
description binding site for residue HDV A 702
source : AG4

23) chain A
residue 337
type
sequence F
description binding site for residue HDV A 702
source : AG4

24) chain A
residue 352
type
sequence R
description binding site for residue HDV A 702
source : AG4

25) chain A
residue 354
type
sequence K
description binding site for residue HDV A 702
source : AG4

26) chain A
residue 358
type
sequence N
description binding site for residue HDV A 702
source : AG4

27) chain A
residue 523
type
sequence K
description binding site for residue HDV A 702
source : AG4

28) chain A
residue 149
type
sequence Q
description binding site for residue HDV A 704
source : AG6

29) chain A
residue 150
type
sequence L
description binding site for residue HDV A 704
source : AG6

30) chain A
residue 164
type
sequence R
description binding site for residue HDV A 704
source : AG6

31) chain A
residue 206
type
sequence R
description binding site for residue HDV A 704
source : AG6

32) chain A
residue 210
type
sequence H
description binding site for residue HDV A 704
source : AG6

33) chain A
residue 215
type
sequence H
description binding site for residue HDV A 704
source : AG6

34) chain A
residue 233
type
sequence H
description binding site for residue HDV A 704
source : AG6

35) chain A
residue 311
type
sequence D
description binding site for residue HDV A 704
source : AG6

36) chain A
residue 312
type
sequence K
description binding site for residue HDV A 704
source : AG6

37) chain A
residue 315
type
sequence Y
description binding site for residue HDV A 704
source : AG6

38) chain A
residue 319
type
sequence D
description binding site for residue HDV A 704
source : AG6

39) chain A
residue 366
type
sequence R
description binding site for residue HDV A 704
source : AG6

40) chain A
residue 374
type
sequence Y
description binding site for residue HDV A 704
source : AG6

41) chain A
residue 375
type
sequence Q
description binding site for residue HDV A 704
source : AG6

42) chain A
residue 298
type
sequence Y
description binding site for residue NA A 706
source : AG8

43) chain A
residue 302
type
sequence S
description binding site for residue NA A 706
source : AG8

44) chain A
residue 425
type
sequence N
description binding site for residue NA A 707
source : AG9

45) chain A
residue 330
type
sequence D
description binding site for residue NA A 708
source : AH1

46) chain A
residue 262
type
sequence E
description binding site for residue NA A 709
source : AH2

47) chain A
residue 266
type
sequence C
description binding site for residue NA A 709
source : AH2

48) chain A
residue 225
type
sequence A
description binding site for residue NA A 710
source : AH3

49) chain A
residue 425
type
sequence N
description binding site for residue NA A 711
source : AH4

50) chain A
residue 429
type
sequence E
description binding site for residue NA A 711
source : AH4

51) chain A
residue 402
type
sequence A
description binding site for residue NA A 712
source : AH5

52) chain A
residue 417
type
sequence E
description binding site for residue NA A 712
source : AH5

53) chain A
residue 398
type
sequence E
description binding site for residue NA A 713
source : AH6

54) chain A
residue 429
type
sequence E
description binding site for residue NA A 713
source : AH6

55) chain A
residue 194
type
sequence R
description binding site for residue NA A 714
source : AH7

56) chain A
residue 263
type
sequence E
description binding site for residue NA A 714
source : AH7

57) chain A
residue 357
type
sequence G
description binding site for residue GLY A 715
source : AH8

58) chain A
residue 358
type
sequence N
description binding site for residue GLY A 715
source : AH8

59) chain A
residue 361
type
sequence D
description binding site for residue GLY A 715
source : AH8

60) chain A
residue 288
type
sequence K
description binding site for residue GLY A 716
source : AH9

61) chain A
residue 192
type
sequence S
description binding site for residue GLY A 717
source : AI1

62) chain A
residue 194
type
sequence R
description binding site for residue GLY A 717
source : AI1

63) chain A
residue 195
type
sequence D
description binding site for residue GLY A 717
source : AI1

64) chain A
residue 290
type
sequence R
description binding site for residue GLY A 717
source : AI1

65) chain A
residue 294
type
sequence K
description binding site for residue GLY A 717
source : AI1

66) chain A
residue 291
type
sequence P
description binding site for residue TCE A 718
source : AI2

67) chain A
residue 293
type
sequence N
description binding site for residue TCE A 718
source : AI2

68) chain A
residue 233
type ACT_SITE
sequence H
description ACT_SITE => ECO:0000305|PubMed:22056990
source Swiss-Prot : SWS_FT_FI1

69) chain A
residue 116
type BINDING
sequence K
description 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
source Swiss-Prot : SWS_FT_FI2

70) chain A
residue 137
type BINDING
sequence D
description 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
source Swiss-Prot : SWS_FT_FI2

71) chain A
residue 333
type BINDING
sequence R
description 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
source Swiss-Prot : SWS_FT_FI2

72) chain A
residue 352
type BINDING
sequence R
description 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
source Swiss-Prot : SWS_FT_FI2

73) chain A
residue 358
type BINDING
sequence N
description 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
source Swiss-Prot : SWS_FT_FI2

74) chain A
residue 523
type BINDING
sequence K
description 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
source Swiss-Prot : SWS_FT_FI2

75) chain A
residue 119
type BINDING
sequence N
description 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
source Swiss-Prot : SWS_FT_FI3

76) chain A
residue 376
type BINDING
sequence H
description 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
source Swiss-Prot : SWS_FT_FI3

77) chain A
residue 377
type BINDING
sequence K
description 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
source Swiss-Prot : SWS_FT_FI3

78) chain A
residue 451
type BINDING
sequence R
description 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
source Swiss-Prot : SWS_FT_FI3

79) chain A
residue 455
type BINDING
sequence K
description 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
source Swiss-Prot : SWS_FT_FI3

80) chain A
residue 149
type BINDING
sequence Q
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4

81) chain A
residue 164
type BINDING
sequence R
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4

82) chain A
residue 210
type BINDING
sequence H
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4

83) chain A
residue 309
type BINDING
sequence D
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4

84) chain A
residue 315
type BINDING
sequence Y
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4

85) chain A
residue 319
type BINDING
sequence D
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4

86) chain A
residue 366
type BINDING
sequence R
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4

87) chain A
residue 370
type BINDING
sequence H
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4

88) chain A
residue 167
type BINDING
sequence H
description BINDING => ECO:0000269|PubMed:24141705, ECO:0000269|PubMed:24217394, ECO:0000269|PubMed:25288794, ECO:0000269|PubMed:25760601, ECO:0000269|PubMed:26431200
source Swiss-Prot : SWS_FT_FI5

89) chain A
residue 206
type BINDING
sequence R
description BINDING => ECO:0000269|PubMed:24141705, ECO:0000269|PubMed:24217394, ECO:0000269|PubMed:25288794, ECO:0000269|PubMed:25760601, ECO:0000269|PubMed:26431200
source Swiss-Prot : SWS_FT_FI5

90) chain A
residue 207
type BINDING
sequence N
description BINDING => ECO:0000269|PubMed:24141705, ECO:0000269|PubMed:24217394, ECO:0000269|PubMed:25288794, ECO:0000269|PubMed:25760601, ECO:0000269|PubMed:26431200
source Swiss-Prot : SWS_FT_FI5

91) chain A
residue 311
type BINDING
sequence D
description BINDING => ECO:0000269|PubMed:24141705, ECO:0000269|PubMed:24217394, ECO:0000269|PubMed:25288794, ECO:0000269|PubMed:25760601, ECO:0000269|PubMed:26431200
source Swiss-Prot : SWS_FT_FI5

92) chain A
residue 467
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2) => ECO:0007744|PubMed:28112733
source Swiss-Prot : SWS_FT_FI7

93) chain A
residue 469
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2) => ECO:0007744|PubMed:28112733
source Swiss-Prot : SWS_FT_FI7

94) chain A
residue 492
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2) => ECO:0007744|PubMed:28112733
source Swiss-Prot : SWS_FT_FI7


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