eF-site ID 4hw3-ABCDEFGHIJKL
PDB Code 4hw3
Chain A, B, C, D, E, F, G, H, I, J, K, L

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Title Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design
Classification APOPTOSIS/INHIBITOR
Compound Induced myeloid leukemia cell differentiation protein Mcl-1
Source Homo sapiens (Human) (MCL1_HUMAN)
Sequence A:  GDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKAL
ETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVM
IHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPL
AESITDVLVRTKRDWLVKQRGWDGFVEFFH
B:  GDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKAL
ETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVM
IHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPL
AESITDVLVRTKRDWLVKQRGWDGFVEFFHV
C:  GDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKAL
ETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVM
IHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPL
AESITDVLVRTKRDWLVKQRGWDGFVEFFH
D:  GDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKAL
ETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVM
IHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPL
AESITDVLVRTKRDWLVKQRGWDGFVEFFHVED
E:  GDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKAL
ETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVM
IHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPL
AESITDVLVRTKRDWLVKQRGWDGFVEFFHV
F:  GDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKAL
ETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVM
IHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPL
AESITDVLVRTKRDWLVKQRGWDGFVEFFHV
G:  GDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKAL
ETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVM
IHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPL
AESITDVLVRTKRDWLVKQRGWDGFVEFFHV
H:  GDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKAL
ETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVM
IHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPL
AESITDVLVRTKRDWLVKQRGWDGFVEFFH
I:  GDELYRQSLEIISRYLREQATGAKDTKPSGATSRKALETL
RRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHV
FSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAES
ITDVLVRTKRDWLVKQRGWDGFVEFFH
J:  DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALE
TLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMI
HVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLA
ESITDVLVRTKRDWLVKQRGWDGFVEFFHV
K:  GDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKAL
ETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVM
IHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPL
AESITDVLVRTKRDWLVKQRGWDGFVEFFHV
L:  GDELYRQSLEIISRYLREQATGKPMGRSGATSRKALETLR
RVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVF
SDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESI
TDVLVRTKRDWLVKQRGWDGFVEFFHVED
Description


Functional site

1) chain A
residue 228
type
sequence F
description BINDING SITE FOR RESIDUE 19G A 400
source : AC1

2) chain A
residue 246
type
sequence L
description BINDING SITE FOR RESIDUE 19G A 400
source : AC1

3) chain A
residue 253
type
sequence V
description BINDING SITE FOR RESIDUE 19G A 400
source : AC1

4) chain A
residue 263
type
sequence R
description BINDING SITE FOR RESIDUE 19G A 400
source : AC1

5) chain A
residue 266
type
sequence T
description BINDING SITE FOR RESIDUE 19G A 400
source : AC1

6) chain A
residue 267
type
sequence L
description BINDING SITE FOR RESIDUE 19G A 400
source : AC1

7) chain A
residue 270
type
sequence F
description BINDING SITE FOR RESIDUE 19G A 400
source : AC1

8) chain B
residue 231
type
sequence M
description BINDING SITE FOR RESIDUE 19G B 400
source : AC2

9) chain B
residue 246
type
sequence L
description BINDING SITE FOR RESIDUE 19G B 400
source : AC2

10) chain B
residue 250
type
sequence M
description BINDING SITE FOR RESIDUE 19G B 400
source : AC2

11) chain B
residue 253
type
sequence V
description BINDING SITE FOR RESIDUE 19G B 400
source : AC2

12) chain B
residue 263
type
sequence R
description BINDING SITE FOR RESIDUE 19G B 400
source : AC2

13) chain B
residue 266
type
sequence T
description BINDING SITE FOR RESIDUE 19G B 400
source : AC2

14) chain B
residue 267
type
sequence L
description BINDING SITE FOR RESIDUE 19G B 400
source : AC2

15) chain B
residue 270
type
sequence F
description BINDING SITE FOR RESIDUE 19G B 400
source : AC2

16) chain B
residue 294
type
sequence I
description BINDING SITE FOR RESIDUE 19G B 400
source : AC2

17) chain D
residue 308
type
sequence K
description BINDING SITE FOR RESIDUE 19G B 400
source : AC2

18) chain A
residue 308
type
sequence K
description BINDING SITE FOR RESIDUE 19G C 400
source : AC3

19) chain C
residue 228
type
sequence F
description BINDING SITE FOR RESIDUE 19G C 400
source : AC3

20) chain C
residue 253
type
sequence V
description BINDING SITE FOR RESIDUE 19G C 400
source : AC3

21) chain C
residue 263
type
sequence R
description BINDING SITE FOR RESIDUE 19G C 400
source : AC3

22) chain C
residue 266
type
sequence T
description BINDING SITE FOR RESIDUE 19G C 400
source : AC3

23) chain C
residue 267
type
sequence L
description BINDING SITE FOR RESIDUE 19G C 400
source : AC3

24) chain C
residue 270
type
sequence F
description BINDING SITE FOR RESIDUE 19G C 400
source : AC3

25) chain D
residue 231
type
sequence M
description BINDING SITE FOR RESIDUE 19G D 400
source : AC4

26) chain D
residue 253
type
sequence V
description BINDING SITE FOR RESIDUE 19G D 400
source : AC4

27) chain D
residue 263
type
sequence R
description BINDING SITE FOR RESIDUE 19G D 400
source : AC4

28) chain D
residue 267
type
sequence L
description BINDING SITE FOR RESIDUE 19G D 400
source : AC4

29) chain D
residue 270
type
sequence F
description BINDING SITE FOR RESIDUE 19G D 400
source : AC4

30) chain D
residue 294
type
sequence I
description BINDING SITE FOR RESIDUE 19G D 400
source : AC4

31) chain A
residue 258
type
sequence V
description BINDING SITE FOR RESIDUE 19G E 400
source : AC5

32) chain E
residue 231
type
sequence M
description BINDING SITE FOR RESIDUE 19G E 400
source : AC5

33) chain E
residue 246
type
sequence L
description BINDING SITE FOR RESIDUE 19G E 400
source : AC5

34) chain E
residue 263
type
sequence R
description BINDING SITE FOR RESIDUE 19G E 400
source : AC5

35) chain E
residue 266
type
sequence T
description BINDING SITE FOR RESIDUE 19G E 400
source : AC5

36) chain E
residue 267
type
sequence L
description BINDING SITE FOR RESIDUE 19G E 400
source : AC5

37) chain E
residue 270
type
sequence F
description BINDING SITE FOR RESIDUE 19G E 400
source : AC5

38) chain D
residue 258
type
sequence V
description BINDING SITE FOR RESIDUE 19G F 400
source : AC6

39) chain F
residue 228
type
sequence F
description BINDING SITE FOR RESIDUE 19G F 400
source : AC6

40) chain F
residue 246
type
sequence L
description BINDING SITE FOR RESIDUE 19G F 400
source : AC6

41) chain F
residue 250
type
sequence M
description BINDING SITE FOR RESIDUE 19G F 400
source : AC6

42) chain F
residue 263
type
sequence R
description BINDING SITE FOR RESIDUE 19G F 400
source : AC6

43) chain F
residue 266
type
sequence T
description BINDING SITE FOR RESIDUE 19G F 400
source : AC6

44) chain F
residue 267
type
sequence L
description BINDING SITE FOR RESIDUE 19G F 400
source : AC6

45) chain F
residue 270
type
sequence F
description BINDING SITE FOR RESIDUE 19G F 400
source : AC6

46) chain F
residue 294
type
sequence I
description BINDING SITE FOR RESIDUE 19G F 400
source : AC6

47) chain G
residue 231
type
sequence M
description BINDING SITE FOR RESIDUE 19G G 400
source : AC7

48) chain G
residue 246
type
sequence L
description BINDING SITE FOR RESIDUE 19G G 400
source : AC7

49) chain G
residue 253
type
sequence V
description BINDING SITE FOR RESIDUE 19G G 400
source : AC7

50) chain G
residue 263
type
sequence R
description BINDING SITE FOR RESIDUE 19G G 400
source : AC7

51) chain G
residue 266
type
sequence T
description BINDING SITE FOR RESIDUE 19G G 400
source : AC7

52) chain G
residue 267
type
sequence L
description BINDING SITE FOR RESIDUE 19G G 400
source : AC7

53) chain G
residue 270
type
sequence F
description BINDING SITE FOR RESIDUE 19G G 400
source : AC7

54) chain H
residue 228
type
sequence F
description BINDING SITE FOR RESIDUE 19G H 400
source : AC8

55) chain H
residue 250
type
sequence M
description BINDING SITE FOR RESIDUE 19G H 400
source : AC8

56) chain H
residue 253
type
sequence V
description BINDING SITE FOR RESIDUE 19G H 400
source : AC8

57) chain H
residue 263
type
sequence R
description BINDING SITE FOR RESIDUE 19G H 400
source : AC8

58) chain H
residue 266
type
sequence T
description BINDING SITE FOR RESIDUE 19G H 400
source : AC8

59) chain H
residue 267
type
sequence L
description BINDING SITE FOR RESIDUE 19G H 400
source : AC8

60) chain H
residue 270
type
sequence F
description BINDING SITE FOR RESIDUE 19G H 400
source : AC8

61) chain H
residue 271
type
sequence G
description BINDING SITE FOR RESIDUE 19G H 400
source : AC8

62) chain I
residue 246
type
sequence L
description BINDING SITE FOR RESIDUE 19G I 400
source : AC9

63) chain I
residue 250
type
sequence M
description BINDING SITE FOR RESIDUE 19G I 400
source : AC9

64) chain I
residue 253
type
sequence V
description BINDING SITE FOR RESIDUE 19G I 400
source : AC9

65) chain I
residue 254
type
sequence F
description BINDING SITE FOR RESIDUE 19G I 400
source : AC9

66) chain I
residue 263
type
sequence R
description BINDING SITE FOR RESIDUE 19G I 400
source : AC9

67) chain I
residue 267
type
sequence L
description BINDING SITE FOR RESIDUE 19G I 400
source : AC9

68) chain I
residue 270
type
sequence F
description BINDING SITE FOR RESIDUE 19G I 400
source : AC9

69) chain K
residue 320
type
sequence H
description BINDING SITE FOR RESIDUE 19G I 400
source : AC9

70) chain J
residue 228
type
sequence F
description BINDING SITE FOR RESIDUE 19G J 400
source : BC1

71) chain J
residue 231
type
sequence M
description BINDING SITE FOR RESIDUE 19G J 400
source : BC1

72) chain J
residue 235
type
sequence L
description BINDING SITE FOR RESIDUE 19G J 400
source : BC1

73) chain J
residue 246
type
sequence L
description BINDING SITE FOR RESIDUE 19G J 400
source : BC1

74) chain J
residue 250
type
sequence M
description BINDING SITE FOR RESIDUE 19G J 400
source : BC1

75) chain J
residue 253
type
sequence V
description BINDING SITE FOR RESIDUE 19G J 400
source : BC1

76) chain J
residue 263
type
sequence R
description BINDING SITE FOR RESIDUE 19G J 400
source : BC1

77) chain J
residue 266
type
sequence T
description BINDING SITE FOR RESIDUE 19G J 400
source : BC1

78) chain J
residue 267
type
sequence L
description BINDING SITE FOR RESIDUE 19G J 400
source : BC1

79) chain J
residue 270
type
sequence F
description BINDING SITE FOR RESIDUE 19G J 400
source : BC1

80) chain J
residue 271
type
sequence G
description BINDING SITE FOR RESIDUE 19G J 400
source : BC1

81) chain K
residue 228
type
sequence F
description BINDING SITE FOR RESIDUE 19G K 400
source : BC2

82) chain K
residue 253
type
sequence V
description BINDING SITE FOR RESIDUE 19G K 400
source : BC2

83) chain K
residue 254
type
sequence F
description BINDING SITE FOR RESIDUE 19G K 400
source : BC2

84) chain K
residue 263
type
sequence R
description BINDING SITE FOR RESIDUE 19G K 400
source : BC2

85) chain K
residue 267
type
sequence L
description BINDING SITE FOR RESIDUE 19G K 400
source : BC2

86) chain K
residue 270
type
sequence F
description BINDING SITE FOR RESIDUE 19G K 400
source : BC2

87) chain K
residue 294
type
sequence I
description BINDING SITE FOR RESIDUE 19G K 400
source : BC2

88) chain L
residue 246
type
sequence L
description BINDING SITE FOR RESIDUE 19G L 400
source : BC3

89) chain L
residue 250
type
sequence M
description BINDING SITE FOR RESIDUE 19G L 400
source : BC3

90) chain L
residue 253
type
sequence V
description BINDING SITE FOR RESIDUE 19G L 400
source : BC3

91) chain L
residue 263
type
sequence R
description BINDING SITE FOR RESIDUE 19G L 400
source : BC3

92) chain L
residue 266
type
sequence T
description BINDING SITE FOR RESIDUE 19G L 400
source : BC3

93) chain L
residue 267
type
sequence L
description BINDING SITE FOR RESIDUE 19G L 400
source : BC3

94) chain L
residue 270
type
sequence F
description BINDING SITE FOR RESIDUE 19G L 400
source : BC3

95) chain L
residue 271
type
sequence G
description BINDING SITE FOR RESIDUE 19G L 400
source : BC3

96) chain A
residue 194
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

97) chain D
residue 194
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

98) chain D
residue 197
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

99) chain E
residue 194
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

100) chain E
residue 197
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

101) chain F
residue 194
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

102) chain F
residue 197
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

103) chain G
residue 194
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

104) chain G
residue 197
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

105) chain H
residue 194
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

106) chain H
residue 197
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

107) chain I
residue 194
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

108) chain I
residue 197
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

109) chain J
residue 194
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

110) chain A
residue 197
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

111) chain J
residue 197
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

112) chain K
residue 194
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

113) chain K
residue 197
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

114) chain L
residue 197
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

115) chain B
residue 194
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

116) chain B
residue 197
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

117) chain C
residue 194
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

118) chain C
residue 197
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)
source Swiss-Prot : SWS_FT_FI1

119) chain A
residue 253-272
type prosite
sequence VFSDGVTNWGRIVTLISFGA
description BH1 Apoptosis regulator, Bcl-2 family BH1 motif signature. VFsDGvtNWGRIVTLIsFGA
source prosite : PS01080

120) chain A
residue 305-316
type prosite
sequence WLVKQRGWDGFV
description BH2 Apoptosis regulator, Bcl-2 family BH2 motif signature. WLvkqRGWDgFV
source prosite : PS01258

121) chain A
residue 209-223
type prosite
sequence ALETLRRVGDGVQRN
description BH3 Apoptosis regulator, Bcl-2 family BH3 motif signature. AletLRrVGDGVQRN
source prosite : PS01259


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