eF-site ID 1h1q-ABCD
PDB Code 1h1q
Chain A, B, C, D

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Title Structure of human Thr160-phospho CDK2/cyclin A complexed with the inhibitor NU6094
Classification TRANSFERASE
Compound CELL DIVISION PROTEIN KINASE 2
Source Homo sapiens (Human) (CGA2_HUMAN)
Sequence A:  SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDT
ETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLV
FEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCH
SHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTY
XHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTR
RALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPS
FPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKA
ALAHPFFQDVTKPVPHL
B:  VPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAIL
VDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQ
LVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRM
EHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAM
FLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPE
SLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYK
NSKYHGVSLLNPPETLNL
C:  SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDT
ETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLV
FEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCH
SHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTY
XHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTR
RALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPS
FPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKA
ALAHPFFQDVTKPVPHL
D:  VPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAIL
VDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQ
LVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRM
EHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAM
FLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPE
SLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYK
NSKYHGVSLLNPPETLNL
Description (1)  CELL DIVISION PROTEIN KINASE 2 (E.C.2.7.1.-), CYCLIN A2


Functional site

1) chain A
residue 10
type
ligand
sequence I
description BINDING SITE FOR RESIDUE 2A6 A1298
source : AC1

2) chain A
residue 12
type
ligand
sequence E
description BINDING SITE FOR RESIDUE 2A6 A1298
source : AC1

3) chain A
residue 31
type
ligand
sequence A
description BINDING SITE FOR RESIDUE 2A6 A1298
source : AC1

4) chain A
residue 64
type
ligand
sequence V
description BINDING SITE FOR RESIDUE 2A6 A1298
source : AC1

5) chain A
residue 80
type
ligand
sequence F
description BINDING SITE FOR RESIDUE 2A6 A1298
source : AC1

6) chain A
residue 81
type
ligand
sequence E
description BINDING SITE FOR RESIDUE 2A6 A1298
source : AC1

7) chain A
residue 82
type
ligand
sequence F
description BINDING SITE FOR RESIDUE 2A6 A1298
source : AC1

8) chain A
residue 83
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 2A6 A1298
source : AC1

9) chain A
residue 84
type
ligand
sequence H
description BINDING SITE FOR RESIDUE 2A6 A1298
source : AC1

10) chain A
residue 85
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE 2A6 A1298
source : AC1

11) chain A
residue 86
type
ligand
sequence D
description BINDING SITE FOR RESIDUE 2A6 A1298
source : AC1

12) chain A
residue 131
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE 2A6 A1298
source : AC1

13) chain A
residue 134
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 2A6 A1298
source : AC1

14) chain C
residue 12
type
ligand
sequence E
description BINDING SITE FOR RESIDUE 2A6 C1298
source : AC2

15) chain C
residue 18
type
ligand
sequence V
description BINDING SITE FOR RESIDUE 2A6 C1298
source : AC2

16) chain C
residue 31
type
ligand
sequence A
description BINDING SITE FOR RESIDUE 2A6 C1298
source : AC2

17) chain C
residue 64
type
ligand
sequence V
description BINDING SITE FOR RESIDUE 2A6 C1298
source : AC2

18) chain C
residue 80
type
ligand
sequence F
description BINDING SITE FOR RESIDUE 2A6 C1298
source : AC2

19) chain C
residue 81
type
ligand
sequence E
description BINDING SITE FOR RESIDUE 2A6 C1298
source : AC2

20) chain C
residue 83
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 2A6 C1298
source : AC2

21) chain C
residue 84
type
ligand
sequence H
description BINDING SITE FOR RESIDUE 2A6 C1298
source : AC2

22) chain C
residue 85
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE 2A6 C1298
source : AC2

23) chain C
residue 132
type
ligand
sequence N
description BINDING SITE FOR RESIDUE 2A6 C1298
source : AC2

24) chain C
residue 134
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 2A6 C1298
source : AC2

25) chain A
residue 132
type ACT_SITE
ligand
sequence N
description Proton acceptor.
source Swiss-Prot : SWS_FT_FI1

26) chain A
residue 38
type BINDING
ligand
sequence D
description ATP.
source Swiss-Prot : SWS_FT_FI2

27) chain A
residue 91
type BINDING
ligand
sequence M
description ATP.
source Swiss-Prot : SWS_FT_FI2

28) chain A
residue 150
type BINDING
ligand
sequence R
description ATP.
source Swiss-Prot : SWS_FT_FI2

29) chain A
residue 15-23
type NP_BIND
ligand
sequence YGVVYKARN
description ATP.
source Swiss-Prot : SWS_FT_FI3

30) chain A
residue 86-88
type NP_BIND
ligand
sequence DLK
description ATP.
source Swiss-Prot : SWS_FT_FI3

31) chain A
residue 134-137
type NP_BIND
ligand
sequence LINT
description ATP.
source Swiss-Prot : SWS_FT_FI3

32) chain C
residue 132
type ACT_SITE
ligand
sequence N
description Proton acceptor.
source Swiss-Prot : SWS_FT_FI4

33) chain C
residue 38
type BINDING
ligand
sequence D
description ATP.
source Swiss-Prot : SWS_FT_FI5

34) chain C
residue 91
type BINDING
ligand
sequence M
description ATP.
source Swiss-Prot : SWS_FT_FI5

35) chain C
residue 150
type BINDING
ligand
sequence R
description ATP.
source Swiss-Prot : SWS_FT_FI5

36) chain C
residue 15-23
type NP_BIND
ligand
sequence YGVVYKARN
description ATP.
source Swiss-Prot : SWS_FT_FI6

37) chain C
residue 86-88
type NP_BIND
ligand
sequence DLK
description ATP.
source Swiss-Prot : SWS_FT_FI6

38) chain C
residue 134-137
type NP_BIND
ligand
sequence LINT
description ATP.
source Swiss-Prot : SWS_FT_FI6

39) chain A
residue 149
type catalytic
ligand
sequence A
description Mapped from 2phk to 1h1q using BLAST. All catalytic residues present. Original details record follows: a catalytic site defined by CATRES, Medline 98031892
source extCATRES : extCATRES1

40) chain A
residue 151
type catalytic
ligand
sequence A
description Mapped from 2phk to 1h1q using BLAST. All catalytic residues present. Original details record follows: a catalytic site defined by CATRES, Medline 98031892
source extCATRES : extCATRES1

41) 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

42) 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

43) chain A
residue 10-13
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence IGEG
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_A_1298

44) chain A
residue 18
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence V
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_A_1298

45) chain A
residue 31
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence A
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_A_1298

46) chain A
residue 64
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence V
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_A_1298

47) chain A
residue 80-86
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence FEFLHQD
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_A_1298

48) chain A
residue 89
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence K
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_A_1298

49) chain A
residue 131-132
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence QN
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_A_1298

50) chain A
residue 134
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence L
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_A_1298

51) chain A
residue 144
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence A
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_A_1298

52) chain C
residue 10-13
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence IGEG
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_C_1298

53) chain C
residue 18
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence V
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_C_1298

54) chain C
residue 31
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence A
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_C_1298

55) chain C
residue 64
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence V
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_C_1298

56) chain C
residue 80-86
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence FEFLHQD
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_C_1298

57) chain C
residue 89
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence K
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_C_1298

58) chain C
residue 131-132
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence QN
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_C_1298

59) chain C
residue 134
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence L
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_C_1298

60) chain C
residue 144-145
type binding
ligand 2A6: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
sequence AD
description 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE binding site
source pdb_hetatom : 2A6_1h1q_C_1298

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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


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