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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