eF-site ID 2c6t-ABCD
PDB Code 2c6t
Chain A, B, C, D

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Title Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor
Classification CELL CYCLE
Compound CELL DIVISION PROTEIN KINASE 2
Source (CCNA2_HUMAN)
Sequence A:  MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTE
TEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVF
EFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS
HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYX
HEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRR
ALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF
PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAA
LAHPFFQDVTKPVPHL
B:  VPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAIL
VDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQ
LVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRM
EHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAM
FLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPE
SLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYK
NSKYHGVSLLNPPETLNL
C:  MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTE
TEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVF
EFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS
HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYX
HEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRR
ALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF
PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAA
LAHPFFQDVTKPVPHL
D:  VPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAIL
VDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQ
LVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRM
EHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAM
FLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPE
SLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYK
NSKYHGVSLLNPPETLNL
Description (1)  CELL DIVISION PROTEIN KINASE 2 (E.C.2.7.1.37), CYCLIN A2


Functional site

1) chain A
residue 10
type
ligand
sequence I
description BINDING SITE FOR RESIDUE DT5 A1297
source : AC1

2) chain A
residue 13
type
ligand
sequence G
description BINDING SITE FOR RESIDUE DT5 A1297
source : AC1

3) chain A
residue 18
type
ligand
sequence V
description BINDING SITE FOR RESIDUE DT5 A1297
source : AC1

4) chain A
residue 31
type
ligand
sequence A
description BINDING SITE FOR RESIDUE DT5 A1297
source : AC1

5) chain A
residue 81
type
ligand
sequence E
description BINDING SITE FOR RESIDUE DT5 A1297
source : AC1

6) chain A
residue 83
type
ligand
sequence L
description BINDING SITE FOR RESIDUE DT5 A1297
source : AC1

7) chain A
residue 84
type
ligand
sequence H
description BINDING SITE FOR RESIDUE DT5 A1297
source : AC1

8) chain A
residue 86
type
ligand
sequence D
description BINDING SITE FOR RESIDUE DT5 A1297
source : AC1

9) chain A
residue 89
type
ligand
sequence K
description BINDING SITE FOR RESIDUE DT5 A1297
source : AC1

10) chain A
residue 131
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE DT5 A1297
source : AC1

11) chain A
residue 132
type
ligand
sequence N
description BINDING SITE FOR RESIDUE DT5 A1297
source : AC1

12) chain A
residue 134
type
ligand
sequence L
description BINDING SITE FOR RESIDUE DT5 A1297
source : AC1

13) chain C
residue 10
type
ligand
sequence I
description BINDING SITE FOR RESIDUE DT5 C1297
source : AC2

14) chain C
residue 12
type
ligand
sequence E
description BINDING SITE FOR RESIDUE DT5 C1297
source : AC2

15) chain C
residue 13
type
ligand
sequence G
description BINDING SITE FOR RESIDUE DT5 C1297
source : AC2

16) chain C
residue 31
type
ligand
sequence A
description BINDING SITE FOR RESIDUE DT5 C1297
source : AC2

17) chain C
residue 81
type
ligand
sequence E
description BINDING SITE FOR RESIDUE DT5 C1297
source : AC2

18) chain C
residue 83
type
ligand
sequence L
description BINDING SITE FOR RESIDUE DT5 C1297
source : AC2

19) chain C
residue 84
type
ligand
sequence H
description BINDING SITE FOR RESIDUE DT5 C1297
source : AC2

20) chain C
residue 85
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE DT5 C1297
source : AC2

21) chain C
residue 86
type
ligand
sequence D
description BINDING SITE FOR RESIDUE DT5 C1297
source : AC2

22) chain C
residue 89
type
ligand
sequence K
description BINDING SITE FOR RESIDUE DT5 C1297
source : AC2

23) chain C
residue 132
type
ligand
sequence N
description BINDING SITE FOR RESIDUE DT5 C1297
source : AC2

24) chain C
residue 134
type
ligand
sequence L
description BINDING SITE FOR RESIDUE DT5 C1297
source : AC2

25) chain A
residue 149
type catalytic
ligand
sequence A
description Mapped from 2phk to 2c6t using BLAST. All catalytic residues present. Original details record follows: a catalytic site defined by CATRES, Medline 98031892
source extCATRES : extCATRES1

26) chain A
residue 151
type catalytic
ligand
sequence A
description Mapped from 2phk to 2c6t using BLAST. All catalytic residues present. Original details record follows: a catalytic site defined by CATRES, Medline 98031892
source extCATRES : extCATRES1

27) 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

28) 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

29) chain A
residue 10-13
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence IGEG
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_A_1297

30) chain A
residue 18
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence V
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_A_1297

31) chain A
residue 31
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence A
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_A_1297

32) chain A
residue 64
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence V
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_A_1297

33) chain A
residue 80-86
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence FEFLHQD
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_A_1297

34) chain A
residue 89
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence K
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_A_1297

35) chain A
residue 131-132
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence QN
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_A_1297

36) chain A
residue 134
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence L
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_A_1297

37) chain A
residue 144-145
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence AD
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_A_1297

38) chain C
residue 10
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence I
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_C_1297

39) chain C
residue 12-13
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence EG
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_C_1297

40) chain C
residue 18
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence V
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_C_1297

41) chain C
residue 31
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence A
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_C_1297

42) chain C
residue 33
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence K
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_C_1297

43) chain C
residue 64
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence V
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_C_1297

44) chain C
residue 80-86
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence FEFLHQD
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_C_1297

45) chain C
residue 89
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence K
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_C_1297

46) chain C
residue 131-132
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence QN
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_C_1297

47) chain C
residue 134
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence L
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_C_1297

48) chain C
residue 144-145
type binding
ligand DT5: 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
sequence AD
description 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE binding site
source pdb_hetatom : DT5_2c6t_C_1297

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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


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