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

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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 B:  DTMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGG
GYYVFPGASHNRFEHSLGVGYLAGCLVHALGEKQPELQIS
ERDVLCVQIAGLCRNLGHGPFSHMFDGRFIPLARPEVKWT
HEQGSVMMFEHLINSNGIKPVMEQYGLIPEEDICFIKEQI
VGPLELWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFAR
DCHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGN
LYDMFHTRNSLHRRAYQHKVGNIIDTMITDAFLKADDYIE
ITGAGGKKYRISTAIDDMEAYTKLTDNIFLEILYSTDPKL
KDAREILKQIEYRNLFKYVGETQPTGQIKIKREDYESLPK
EVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHV
SFYCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVD
RKSLYAARQYFVQWCADRNFTKPQDGDVIAPLITPQKKEW
N
Description


Functional site
1) chain B
residue 523
type
sequence K
description binding site for residue GTP D 702
source : AC2
2) chain B
residue 156
type
sequence V
description binding site for residue HDV D 703
source : AC3
3) chain B
residue 157
type
sequence F
description binding site for residue HDV D 703
source : AC3
4) chain B
residue 325
type
sequence I
description binding site for residue HDV D 703
source : AC3
5) chain B
residue 372
type
sequence R
description binding site for residue HDV D 703
source : AC3
6) chain B
residue 376
type
sequence H
description binding site for residue HDV D 703
source : AC3
7) chain B
residue 377
type
sequence K
description binding site for residue HDV D 703
source : AC3
8) chain B
residue 372
type
sequence R
description binding site for residue NA D 708
source : AC8
9) chain B
residue 116
type
sequence K
description binding site for residue GTP C 702
source : AD7
10) chain B
residue 117
type
sequence V
description binding site for residue GTP C 702
source : AD7
11) chain B
residue 118
type
sequence I
description binding site for residue GTP C 702
source : AD7
12) chain B
residue 137
type
sequence D
description binding site for residue GTP C 702
source : AD7
13) chain B
residue 142
type
sequence Q
description binding site for residue GTP C 702
source : AD7
14) chain B
residue 145
type
sequence R
description binding site for residue GTP C 702
source : AD7
15) chain B
residue 165
type
sequence F
description binding site for residue GTP C 702
source : AD7
16) chain B
residue 450
type
sequence Y
description binding site for residue NA C 710
source : AE6
17) chain B
residue 330
type
sequence D
description binding site for residue HDV B 701
source : AF2
18) chain B
residue 333
type
sequence R
description binding site for residue HDV B 701
source : AF2
19) chain B
residue 337
type
sequence F
description binding site for residue HDV B 701
source : AF2
20) chain B
residue 352
type
sequence R
description binding site for residue HDV B 701
source : AF2
21) chain B
residue 354
type
sequence K
description binding site for residue HDV B 701
source : AF2
22) chain B
residue 358
type
sequence N
description binding site for residue HDV B 701
source : AF2
23) chain B
residue 523
type
sequence K
description binding site for residue HDV B 701
source : AF2
24) chain B
residue 149
type
sequence Q
description binding site for residue HDV B 702
source : AF3
25) chain B
residue 150
type
sequence L
description binding site for residue HDV B 702
source : AF3
26) chain B
residue 164
type
sequence R
description binding site for residue HDV B 702
source : AF3
27) chain B
residue 206
type
sequence R
description binding site for residue HDV B 702
source : AF3
28) chain B
residue 210
type
sequence H
description binding site for residue HDV B 702
source : AF3
29) chain B
residue 215
type
sequence H
description binding site for residue HDV B 702
source : AF3
30) chain B
residue 233
type
sequence H
description binding site for residue HDV B 702
source : AF3
31) chain B
residue 311
type
sequence D
description binding site for residue HDV B 702
source : AF3
32) chain B
residue 312
type
sequence K
description binding site for residue HDV B 702
source : AF3
33) chain B
residue 315
type
sequence Y
description binding site for residue HDV B 702
source : AF3
34) chain B
residue 319
type
sequence D
description binding site for residue HDV B 702
source : AF3
35) chain B
residue 366
type
sequence R
description binding site for residue HDV B 702
source : AF3
36) chain B
residue 374
type
sequence Y
description binding site for residue HDV B 702
source : AF3
37) chain B
residue 375
type
sequence Q
description binding site for residue HDV B 702
source : AF3
38) chain B
residue 155
type
sequence Y
description binding site for residue GTP B 703
source : AF4
39) chain B
residue 156
type
sequence V
description binding site for residue GTP B 703
source : AF4
40) chain B
residue 378
type
sequence V
description binding site for residue GTP B 703
source : AF4
41) chain B
residue 451
type
sequence R
description binding site for residue GTP B 703
source : AF4
42) chain B
residue 455
type
sequence K
description binding site for residue GTP B 703
source : AF4
43) chain B
residue 271
type
sequence Q
description binding site for residue NA B 705
source : AF6
44) chain B
residue 298
type
sequence Y
description binding site for residue NA B 705
source : AF6
45) chain B
residue 302
type
sequence S
description binding site for residue NA B 705
source : AF6
46) chain B
residue 425
type
sequence N
description binding site for residue NA B 706
source : AF7
47) chain B
residue 360
type
sequence Y
description binding site for residue NA B 707
source : AF8
48) chain B
residue 361
type
sequence D
description binding site for residue NA B 707
source : AF8
49) chain B
residue 541
type
sequence L
description binding site for residue NA B 707
source : AF8
50) chain B
residue 357
type
sequence G
description binding site for residue GLY B 709
source : AG1
51) chain B
residue 358
type
sequence N
description binding site for residue GLY B 709
source : AG1
52) chain B
residue 361
type
sequence D
description binding site for residue GLY B 709
source : AG1
53) chain B
residue 447
type
sequence Q
description binding site for residue SIN B 710
source : AG2
54) chain B
residue 452
type
sequence N
description binding site for residue SIN B 710
source : AG2
55) chain B
residue 454
type
sequence F
description binding site for residue SIN B 710
source : AG2
56) chain B
residue 555
type
sequence K
description binding site for residue SIN B 710
source : AG2
57) chain B
residue 557
type
sequence V
description binding site for residue SIN B 710
source : AG2
58) chain B
residue 117
type
sequence V
description binding site for residue HDV A 702
source : AG4
59) chain B
residue 119
type
sequence N
description binding site for residue HDV A 702
source : AG4
60) chain B
residue 233
type ACT_SITE
sequence H
description ACT_SITE => ECO:0000305|PubMed:22056990
source Swiss-Prot : SWS_FT_FI1
61) chain B
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
62) chain B
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
63) chain B
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
64) chain B
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
65) chain B
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
66) chain B
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
67) chain B
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
68) chain B
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
69) chain B
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
70) chain B
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
71) chain B
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
72) chain B
residue 149
type BINDING
sequence Q
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4
73) chain B
residue 164
type BINDING
sequence R
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4
74) chain B
residue 210
type BINDING
sequence H
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4
75) chain B
residue 309
type BINDING
sequence D
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4
76) chain B
residue 315
type BINDING
sequence Y
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4
77) chain B
residue 319
type BINDING
sequence D
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4
78) chain B
residue 366
type BINDING
sequence R
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4
79) chain B
residue 370
type BINDING
sequence H
description BINDING => ECO:0000269|PubMed:24141705
source Swiss-Prot : SWS_FT_FI4
80) chain B
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
81) chain B
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
82) chain B
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
83) chain B
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
84) chain B
residue 592
type MOD_RES
sequence T
description 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
source Swiss-Prot : SWS_FT_FI6
85) chain B
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
86) chain B
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
87) chain B
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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