eF-site ID 6cwy-CD
PDB Code 6cwy
Chain C, D

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Title Crystal structure of SUMO E1 in complex with an allosteric inhibitor
Classification transferase/transferase inhibitor
Compound SUMO-activating enzyme subunit 1
Source (SAE2_HUMAN)
Sequence C:  AQYDRQIRLWGLEAQKRLRASRVLLVGLKGLGAEIAKNLI
LAGVKGLTMLDHEQVTPEDPGAQFLIRTGSVGRNRAEASL
ERAQNLNPMVDVKVDTEDIEKKPESFFTQFDAVCLTCCSR
DVIVKVDQICHKNSIKFFTGDVFGYHGYTFANLGEHEFVE
EKTMVKKKVVFCPVKEALEVDWSSEKAKAALKRTTSDYFL
LQVLLKFRTDKGRDPSSDTYEEDSELLLQIRNDVLDSLGI
SPDLLPEDFVRYCFSEMAPVCAVVGGILAQEIVKALSQRD
PPHNNFFFFDGMKGNGIVECLGPK
D:  LSRGLPRELAEAVAGGRVLVVGAGGIGCELLKNLVLTGFS
HIDLIDLDTIDGRSKAQVAKESVLQFYPKANIVAYHDSIM
NPDYNVEFFRQFILVMNALDNRAARNHVNRMCLAADVPLI
ESGTAGYLGQVTTIKKGVTECYECHPKPTQRTFPGCTIRN
TPSEPIHCIVWAKYLFNQLFGEEDADQEVSPDRADPEAAW
EPTEAEAISTKEWAKSTGYDPVKLFTKLFKDDIRYLLTMD
KLWRKRKPPVPLDWAEVQSQLDVKSYARLFSKSIETLRVH
LIWDKDDPSAMDFVTSAANLRMHIFSMNMKSRFDIKSMAG
NIIPAIATTNAVIAGLIVLEGLKILSGKIDQCRTIFLNKQ
PNPRKKLLVPCALDPPNPNCYVCASKPEVTVRLNVHKVTV
LTLQDKIVKEKFAMVAPDVQIEDGKGTILISSEEGETEAN
NHKKLSEFGIRNGSRLQADDFLQDYTLLINILHSEDLGKD
VEFEVVG
Description (1)  E3 ubiquitin-protein ligase ARIH1 (E.C.2.3.2.-), Ubiquitin-conjugating enzyme E2 L3 (E.C.2.3.2.23), Ubiquitin 11


Functional site

1) chain C
residue 162
type
ligand
sequence H
description binding site for residue GOL C 401
source : AC1

2) chain C
residue 288
type
ligand
sequence P
description binding site for residue GOL C 401
source : AC1

3) chain C
residue 291
type
ligand
sequence F
description binding site for residue GOL C 401
source : AC1

4) chain C
residue 294
type
ligand
sequence Y
description binding site for residue GOL C 401
source : AC1

5) chain C
residue 42
type
ligand
sequence V
description binding site for residue GOL C 402
source : AC2

6) chain C
residue 67
type
ligand
sequence D
description binding site for residue GOL C 402
source : AC2

7) chain C
residue 68
type
ligand
sequence H
description binding site for residue GOL C 402
source : AC2

8) chain C
residue 69
type
ligand
sequence E
description binding site for residue GOL C 402
source : AC2

9) chain C
residue 114
type
ligand
sequence D
description binding site for residue GOL C 402
source : AC2

10) chain C
residue 115
type
ligand
sequence I
description binding site for residue GOL C 402
source : AC2

11) chain D
residue 158
type
ligand
sequence C
description binding site for residue ZN D 701
source : AC3

12) chain D
residue 161
type
ligand
sequence C
description binding site for residue ZN D 701
source : AC3

13) chain D
residue 441
type
ligand
sequence C
description binding site for residue ZN D 701
source : AC3

14) chain D
residue 444
type
ligand
sequence C
description binding site for residue ZN D 701
source : AC3

15) chain D
residue 96
type
ligand
sequence I
description binding site for residue MG D 702
source : AC4

16) chain D
residue 98
type
ligand
sequence N
description binding site for residue MG D 702
source : AC4

17) chain D
residue 101
type
ligand
sequence Y
description binding site for residue MG D 702
source : AC4

18) chain D
residue 124
type
ligand
sequence H
description binding site for residue MG D 702
source : AC4

19) chain D
residue 176
type
ligand
sequence R
description binding site for residue SO4 D 703
source : AC5

20) chain D
residue 205
type
ligand
sequence E
description binding site for residue SO4 D 703
source : AC5

21) chain D
residue 208
type
ligand
sequence P
description binding site for residue SO4 D 703
source : AC5

22) chain D
residue 209
type
ligand
sequence D
description binding site for residue SO4 D 703
source : AC5

23) chain D
residue 210
type
ligand
sequence R
description binding site for residue SO4 D 703
source : AC5

24) chain D
residue 211
type
ligand
sequence A
description binding site for residue SO4 D 703
source : AC5

25) chain D
residue 119
type
ligand
sequence R
description binding site for residue SO4 D 704
source : AC6

26) chain D
residue 165
type
ligand
sequence P
description binding site for residue SO4 D 704
source : AC6

27) chain D
residue 166
type
ligand
sequence T
description binding site for residue SO4 D 704
source : AC6

28) chain D
residue 168
type
ligand
sequence R
description binding site for residue SO4 D 704
source : AC6

29) chain D
residue 378
type
ligand
sequence S
description binding site for residue SO4 D 704
source : AC6

30) chain D
residue 74
type
ligand
sequence Q
description binding site for residue SO4 D 705
source : AC7

31) chain D
residue 77
type
ligand
sequence K
description binding site for residue SO4 D 705
source : AC7

32) chain D
residue 91
type
ligand
sequence A
description binding site for residue SO4 D 705
source : AC7

33) chain D
residue 417
type
ligand
sequence F
description binding site for residue SO4 D 706
source : AC8

34) chain D
residue 419
type
ligand
sequence N
description binding site for residue SO4 D 706
source : AC8

35) chain D
residue 430
type
ligand
sequence V
description binding site for residue SO4 D 706
source : AC8

36) chain C
residue 79
type
ligand
sequence Q
description binding site for residue FHJ D 707
source : AC9

37) chain D
residue 30
type
ligand
sequence C
description binding site for residue FHJ D 707
source : AC9

38) chain D
residue 31
type
ligand
sequence E
description binding site for residue FHJ D 707
source : AC9

39) chain D
residue 34
type
ligand
sequence K
description binding site for residue FHJ D 707
source : AC9

40) chain D
residue 76
type
ligand
sequence A
description binding site for residue FHJ D 707
source : AC9

41) chain D
residue 79
type
ligand
sequence S
description binding site for residue FHJ D 707
source : AC9

42) chain D
residue 80
type
ligand
sequence V
description binding site for residue FHJ D 707
source : AC9

43) chain D
residue 83
type
ligand
sequence F
description binding site for residue FHJ D 707
source : AC9

44) chain C
residue 42-43
type binding
ligand GOL: GLYCEROL
sequence VG
description GLYCEROL binding site
source pdb_hetatom : GOL_6cwy_C_402

45) chain C
residue 66-69
type binding
ligand GOL: GLYCEROL
sequence LDHE
description GLYCEROL binding site
source pdb_hetatom : GOL_6cwy_C_402

46) chain C
residue 91
type binding
ligand GOL: GLYCEROL
sequence R
description GLYCEROL binding site
source pdb_hetatom : GOL_6cwy_C_402

47) chain C
residue 113-116
type binding
ligand GOL: GLYCEROL
sequence EDIE
description GLYCEROL binding site
source pdb_hetatom : GOL_6cwy_C_402

48) chain C
residue 132-134
type binding
ligand GOL: GLYCEROL
sequence TCC
description GLYCEROL binding site
source pdb_hetatom : GOL_6cwy_C_402

49) chain C
residue 53
type binding
ligand FHJ: dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
sequence K
description dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate binding site
source pdb_hetatom : FHJ_6cwy_D_707

50) chain C
residue 57
type binding
ligand FHJ: dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
sequence L
description dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate binding site
source pdb_hetatom : FHJ_6cwy_D_707

51) chain C
residue 79-80
type binding
ligand FHJ: dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
sequence QF
description dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate binding site
source pdb_hetatom : FHJ_6cwy_D_707

52) chain C
residue 102
type binding
ligand FHJ: dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
sequence L
description dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate binding site
source pdb_hetatom : FHJ_6cwy_D_707

53) chain D
residue 29-31
type binding
ligand FHJ: dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
sequence GCE
description dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate binding site
source pdb_hetatom : FHJ_6cwy_D_707

54) chain D
residue 33-34
type binding
ligand FHJ: dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
sequence LK
description dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate binding site
source pdb_hetatom : FHJ_6cwy_D_707

55) chain D
residue 37-38
type binding
ligand FHJ: dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
sequence VL
description dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate binding site
source pdb_hetatom : FHJ_6cwy_D_707

56) chain D
residue 75-76
type binding
ligand FHJ: dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
sequence VA
description dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate binding site
source pdb_hetatom : FHJ_6cwy_D_707

57) chain D
residue 79-80
type binding
ligand FHJ: dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
sequence SV
description dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate binding site
source pdb_hetatom : FHJ_6cwy_D_707

58) chain D
residue 83-84
type binding
ligand FHJ: dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
sequence FY
description dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate binding site
source pdb_hetatom : FHJ_6cwy_D_707

59) chain C
residue 162
type binding
ligand GOL: GLYCEROL
sequence H
description GLYCEROL binding site
source pdb_hetatom : GOL_6cwy_C_401

60) chain C
residue 238-239
type binding
ligand GOL: GLYCEROL
sequence SD
description GLYCEROL binding site
source pdb_hetatom : GOL_6cwy_C_401

61) chain C
residue 242
type binding
ligand GOL: GLYCEROL
sequence L
description GLYCEROL binding site
source pdb_hetatom : GOL_6cwy_C_401

62) chain C
residue 287-288
type binding
ligand GOL: GLYCEROL
sequence LP
description GLYCEROL binding site
source pdb_hetatom : GOL_6cwy_C_401

63) chain C
residue 290-291
type binding
ligand GOL: GLYCEROL
sequence DF
description GLYCEROL binding site
source pdb_hetatom : GOL_6cwy_C_401

64) chain C
residue 294
type binding
ligand GOL: GLYCEROL
sequence Y
description GLYCEROL binding site
source pdb_hetatom : GOL_6cwy_C_401

65) chain C
residue 332
type binding
ligand GOL: GLYCEROL
sequence D
description GLYCEROL binding site
source pdb_hetatom : GOL_6cwy_C_401


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