eF-site ID 1oi9-ABCD
PDB Code 1oi9
Chain A, B, C, D

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Title Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor
Classification KINASE
Compound CELL DIVISION PROTEIN KINASE 2
Source Homo sapiens (Human) (CGA2_HUMAN)
Sequence A:  SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLTE
TEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVF
EFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS
HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYX
HEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRR
ALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF
PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAA
LAHPFFQDVTKPVPHL
B:  VPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAIL
VDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQ
LVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRM
EHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAM
FLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPE
SLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYK
NSKYHGVSLLNPPETLNL
C:  SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDT
ETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLV
FEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCH
SHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTY
XHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTR
RALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPS
FPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKA
ALAHPFFQDVTKPVPHL
D:  YHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDW
LVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQLVG
TAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHL
VLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLG
ELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPESLI
RKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSK
YHGVSLLNPPETL
Description (1)  CELL DIVISION PROTEIN KINASE 2 (E.C.2.7.1.37), CYCLIN A2


Functional site

1) chain B
residue 200
type
ligand
sequence M
description BINDING SITE FOR RESIDUE MG B1433
source : AC1

2) chain B
residue 203
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE MG B1433
source : AC1

3) chain B
residue 206
type
ligand
sequence I
description BINDING SITE FOR RESIDUE MG B1433
source : AC1

4) chain A
residue 10
type
ligand
sequence I
description BINDING SITE FOR RESIDUE N20 A1298
source : AC2

5) chain A
residue 12
type
ligand
sequence E
description BINDING SITE FOR RESIDUE N20 A1298
source : AC2

6) chain A
residue 31
type
ligand
sequence A
description BINDING SITE FOR RESIDUE N20 A1298
source : AC2

7) chain A
residue 64
type
ligand
sequence V
description BINDING SITE FOR RESIDUE N20 A1298
source : AC2

8) chain A
residue 80
type
ligand
sequence F
description BINDING SITE FOR RESIDUE N20 A1298
source : AC2

9) chain A
residue 81
type
ligand
sequence E
description BINDING SITE FOR RESIDUE N20 A1298
source : AC2

10) chain A
residue 83
type
ligand
sequence L
description BINDING SITE FOR RESIDUE N20 A1298
source : AC2

11) chain A
residue 84
type
ligand
sequence H
description BINDING SITE FOR RESIDUE N20 A1298
source : AC2

12) chain A
residue 85
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE N20 A1298
source : AC2

13) chain A
residue 86
type
ligand
sequence D
description BINDING SITE FOR RESIDUE N20 A1298
source : AC2

14) chain A
residue 132
type
ligand
sequence N
description BINDING SITE FOR RESIDUE N20 A1298
source : AC2

15) chain A
residue 134
type
ligand
sequence L
description BINDING SITE FOR RESIDUE N20 A1298
source : AC2

16) chain C
residue 12
type
ligand
sequence E
description BINDING SITE FOR RESIDUE N20 C1298
source : AC3

17) chain C
residue 31
type
ligand
sequence A
description BINDING SITE FOR RESIDUE N20 C1298
source : AC3

18) chain C
residue 64
type
ligand
sequence V
description BINDING SITE FOR RESIDUE N20 C1298
source : AC3

19) chain C
residue 80
type
ligand
sequence F
description BINDING SITE FOR RESIDUE N20 C1298
source : AC3

20) chain C
residue 81
type
ligand
sequence E
description BINDING SITE FOR RESIDUE N20 C1298
source : AC3

21) chain C
residue 82
type
ligand
sequence F
description BINDING SITE FOR RESIDUE N20 C1298
source : AC3

22) chain C
residue 83
type
ligand
sequence L
description BINDING SITE FOR RESIDUE N20 C1298
source : AC3

23) chain C
residue 84
type
ligand
sequence H
description BINDING SITE FOR RESIDUE N20 C1298
source : AC3

24) chain C
residue 85
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE N20 C1298
source : AC3

25) chain C
residue 86
type
ligand
sequence D
description BINDING SITE FOR RESIDUE N20 C1298
source : AC3

26) chain C
residue 89
type
ligand
sequence K
description BINDING SITE FOR RESIDUE N20 C1298
source : AC3

27) chain C
residue 132
type
ligand
sequence N
description BINDING SITE FOR RESIDUE N20 C1298
source : AC3

28) chain C
residue 134
type
ligand
sequence L
description BINDING SITE FOR RESIDUE N20 C1298
source : AC3

29) chain B
residue 189
type
ligand
sequence M
description BINDING SITE FOR RESIDUE SGM B1193
source : AC4

30) chain B
residue 193
type
ligand
sequence C
description BINDING SITE FOR RESIDUE SGM B1193
source : AC4

31) chain B
residue 241
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SGM B1193
source : AC4

32) chain B
residue 305
type
ligand
sequence D
description BINDING SITE FOR RESIDUE SGM B1193
source : AC4

33) chain D
residue 189
type
ligand
sequence M
description BINDING SITE FOR RESIDUE SGM D1193
source : AC5

34) chain D
residue 192
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SGM D1193
source : AC5

35) chain D
residue 193
type
ligand
sequence C
description BINDING SITE FOR RESIDUE SGM D1193
source : AC5

36) chain D
residue 241
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SGM D1193
source : AC5

37) chain D
residue 305
type
ligand
sequence D
description BINDING SITE FOR RESIDUE SGM D1193
source : AC5

38) chain A
residue 131
type ACT_SITE
ligand
sequence Q
description Proton acceptor.
source Swiss-Prot : SWS_FT_FI1

39) chain A
residue 37
type BINDING
ligand
sequence L
description ATP.
source Swiss-Prot : SWS_FT_FI2

40) chain A
residue 90
type BINDING
ligand
sequence F
description ATP.
source Swiss-Prot : SWS_FT_FI2

41) chain A
residue 149
type BINDING
ligand
sequence A
description ATP.
source Swiss-Prot : SWS_FT_FI2

42) chain A
residue 14-22
type NP_BIND
ligand
sequence TYGVVYKAR
description ATP.
source Swiss-Prot : SWS_FT_FI3

43) chain A
residue 85-87
type NP_BIND
ligand
sequence QDL
description ATP.
source Swiss-Prot : SWS_FT_FI3

44) chain A
residue 133-136
type NP_BIND
ligand
sequence LLIN
description ATP.
source Swiss-Prot : SWS_FT_FI3

45) chain C
residue 131
type ACT_SITE
ligand
sequence Q
description Proton acceptor.
source Swiss-Prot : SWS_FT_FI4

46) chain C
residue 37
type BINDING
ligand
sequence L
description ATP.
source Swiss-Prot : SWS_FT_FI5

47) chain C
residue 90
type BINDING
ligand
sequence F
description ATP.
source Swiss-Prot : SWS_FT_FI5

48) chain C
residue 149
type BINDING
ligand
sequence A
description ATP.
source Swiss-Prot : SWS_FT_FI5

49) chain C
residue 14-22
type NP_BIND
ligand
sequence TYGVVYKAR
description ATP.
source Swiss-Prot : SWS_FT_FI6

50) chain C
residue 85-87
type NP_BIND
ligand
sequence QDL
description ATP.
source Swiss-Prot : SWS_FT_FI6

51) chain C
residue 133-136
type NP_BIND
ligand
sequence LLIN
description ATP.
source Swiss-Prot : SWS_FT_FI6

52) chain A
residue 149
type catalytic
ligand
sequence A
description Mapped from 2phk to 1oi9 using BLAST. All catalytic residues present. Original details record follows: a catalytic site defined by CATRES, Medline 98031892
source extCATRES : extCATRES1

53) chain A
residue 151
type catalytic
ligand
sequence A
description Mapped from 2phk to 1oi9 using BLAST. All catalytic residues present. Original details record follows: a catalytic site defined by CATRES, Medline 98031892
source extCATRES : extCATRES1

54) chain B
residue 211-242
type prosite
ligand
sequence RAILVDWLVEVGEEYKLQNETLHLAVNYIDRF
description Cyclins signature. R-x(2)-[LIVMSA]-x(2)-[FYWS]-[LIVM]-x(8)-[LIVMFC]-x(4)-[LIVMFYA]-x(2)
source prosite : PS00292

55) chain D
residue 211-242
type prosite
ligand
sequence RAILVDWLVEVGEEYKLQNETLHLAVNYIDRF
description Cyclins signature. R-x(2)-[LIVMSA]-x(2)-[FYWS]-[LIVM]-x(8)-[LIVMFC]-x(4)-[LIVMFYA]-x(2)
source prosite : PS00292

56) chain A
residue 10-13
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence IGEG
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_A_1298

57) chain A
residue 18
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence V
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_A_1298

58) chain A
residue 31
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence A
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_A_1298

59) chain A
residue 64
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence V
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_A_1298

60) chain A
residue 80-86
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence FEFLHQD
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_A_1298

61) chain A
residue 89
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence K
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_A_1298

62) chain A
residue 131-132
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence QN
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_A_1298

63) chain A
residue 134
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence L
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_A_1298

64) chain A
residue 144-145
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence AD
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_A_1298

65) chain A
residue 57
type binding
ligand SGM: MONOTHIOGLYCEROL
sequence E
description MONOTHIOGLYCEROL binding site
source pdb_hetatom : SGM_1oi9_B_1193

66) chain B
residue 189
type binding
ligand SGM: MONOTHIOGLYCEROL
sequence M
description MONOTHIOGLYCEROL binding site
source pdb_hetatom : SGM_1oi9_B_1193

67) chain B
residue 192-193
type binding
ligand SGM: MONOTHIOGLYCEROL
sequence KC
description MONOTHIOGLYCEROL binding site
source pdb_hetatom : SGM_1oi9_B_1193

68) chain B
residue 241
type binding
ligand SGM: MONOTHIOGLYCEROL
sequence R
description MONOTHIOGLYCEROL binding site
source pdb_hetatom : SGM_1oi9_B_1193

69) chain B
residue 305
type binding
ligand SGM: MONOTHIOGLYCEROL
sequence D
description MONOTHIOGLYCEROL binding site
source pdb_hetatom : SGM_1oi9_B_1193

70) chain B
residue 308
type binding
ligand SGM: MONOTHIOGLYCEROL
sequence A
description MONOTHIOGLYCEROL binding site
source pdb_hetatom : SGM_1oi9_B_1193

71) chain C
residue 10-13
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence IGEG
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_C_1298

72) chain C
residue 18
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence V
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_C_1298

73) chain C
residue 31
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence A
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_C_1298

74) chain C
residue 64
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence V
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_C_1298

75) chain C
residue 80-86
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence FEFLHQD
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_C_1298

76) chain C
residue 89
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence K
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_C_1298

77) chain C
residue 131-132
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence QN
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_C_1298

78) chain C
residue 134
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence L
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_C_1298

79) chain C
residue 144-145
type binding
ligand N20: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
sequence AD
description 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE binding site
source pdb_hetatom : N20_1oi9_C_1298

80) chain C
residue 57
type binding
ligand SGM: MONOTHIOGLYCEROL
sequence E
description MONOTHIOGLYCEROL binding site
source pdb_hetatom : SGM_1oi9_D_1193

81) chain D
residue 189
type binding
ligand SGM: MONOTHIOGLYCEROL
sequence M
description MONOTHIOGLYCEROL binding site
source pdb_hetatom : SGM_1oi9_D_1193

82) chain D
residue 192-193
type binding
ligand SGM: MONOTHIOGLYCEROL
sequence KC
description MONOTHIOGLYCEROL binding site
source pdb_hetatom : SGM_1oi9_D_1193

83) chain D
residue 241
type binding
ligand SGM: MONOTHIOGLYCEROL
sequence R
description MONOTHIOGLYCEROL binding site
source pdb_hetatom : SGM_1oi9_D_1193

84) chain D
residue 305
type binding
ligand SGM: MONOTHIOGLYCEROL
sequence D
description MONOTHIOGLYCEROL binding site
source pdb_hetatom : SGM_1oi9_D_1193

85) chain D
residue 308
type binding
ligand SGM: MONOTHIOGLYCEROL
sequence A
description MONOTHIOGLYCEROL binding site
source pdb_hetatom : SGM_1oi9_D_1193

86) chain A
residue 131
type catalytic
ligand
sequence Q
description Annotated By Reference To The Literature 1ir3
source CSA : CSA1

87) chain A
residue 127
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA1

88) chain C
residue 131
type catalytic
ligand
sequence Q
description Annotated By Reference To The Literature 1ir3
source CSA : CSA2

89) chain C
residue 127
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA2

90) chain A
residue 127
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA3

91) chain A
residue 129
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1ir3
source CSA : CSA3

92) chain C
residue 127
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA4

93) chain C
residue 129
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1ir3
source CSA : CSA4

94) chain A
residue 127
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA5

95) chain A
residue 129
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1ir3
source CSA : CSA5

96) chain A
residue 165
type catalytic
ligand
sequence T
description Annotated By Reference To The Literature 1ir3
source CSA : CSA5

97) chain C
residue 127
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA6

98) chain C
residue 129
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1ir3
source CSA : CSA6

99) chain C
residue 165
type catalytic
ligand
sequence T
description Annotated By Reference To The Literature 1ir3
source CSA : CSA6

100) chain A
residue 127
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA7

101) chain A
residue 129
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1ir3
source CSA : CSA7

102) chain A
residue 132
type catalytic
ligand
sequence N
description Annotated By Reference To The Literature 1ir3
source CSA : CSA7

103) chain C
residue 127
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA8

104) chain C
residue 129
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1ir3
source CSA : CSA8

105) chain C
residue 132
type catalytic
ligand
sequence N
description Annotated By Reference To The Literature 1ir3
source CSA : CSA8


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