eF-site ID 2c5v-A
PDB Code 2c5v
Chain A

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Title Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design
Classification CELL CYCLE
Compound CELL DIVISION PROTEIN KINASE 2
Source Homo sapiens (Human) (2C5V)
Sequence A:  MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTE
TEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVF
EFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS
HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYT
HEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRR
ALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF
PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAA
LAHPFFQDVTKPVPHL
Description (1)  CELL DIVISION PROTEIN KINASE 2 (E.C.2.7.1.37), CYCLIN A2, ALA-ALA-ABA-ARG-SER-LEU-ILE-PFF-NH2


Functional site

1) chain A
residue 10
type
ligand
sequence I
description BINDING SITE FOR RESIDUE CK4 A1297
source : AC1

2) chain A
residue 31
type
ligand
sequence A
description BINDING SITE FOR RESIDUE CK4 A1297
source : AC1

3) chain A
residue 33
type
ligand
sequence K
description BINDING SITE FOR RESIDUE CK4 A1297
source : AC1

4) chain A
residue 80
type
ligand
sequence F
description BINDING SITE FOR RESIDUE CK4 A1297
source : AC1

5) chain A
residue 81
type
ligand
sequence E
description BINDING SITE FOR RESIDUE CK4 A1297
source : AC1

6) chain A
residue 83
type
ligand
sequence L
description BINDING SITE FOR RESIDUE CK4 A1297
source : AC1

7) chain A
residue 84
type
ligand
sequence H
description BINDING SITE FOR RESIDUE CK4 A1297
source : AC1

8) chain A
residue 85
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE CK4 A1297
source : AC1

9) chain A
residue 86
type
ligand
sequence D
description BINDING SITE FOR RESIDUE CK4 A1297
source : AC1

10) chain A
residue 89
type
ligand
sequence K
description BINDING SITE FOR RESIDUE CK4 A1297
source : AC1

11) chain A
residue 134
type
ligand
sequence L
description BINDING SITE FOR RESIDUE CK4 A1297
source : AC1

12) chain A
residue 145
type
ligand
sequence D
description BINDING SITE FOR RESIDUE CK4 A1297
source : AC1

13) chain A
residue 127
type ACT_SITE
ligand
sequence D
description Proton acceptor.
source Swiss-Prot : SWS_FT_FI1

14) chain A
residue 132
type METAL
ligand
sequence N
description Magnesium. {ECO:0000269|PubMed:21565702}
source Swiss-Prot : SWS_FT_FI2

15) chain A
residue 145
type METAL
ligand
sequence D
description Magnesium. {ECO:0000269|PubMed:21565702}
source Swiss-Prot : SWS_FT_FI2

16) chain A
residue 33
type BINDING
ligand
sequence K
description ATP. {ECO:0000255|PROSITE- ProRule:PRU00159, ECO:0000269|PubMed:17095507, ECO:0000269|PubMed:21565702}.
source Swiss-Prot : SWS_FT_FI3

17) chain A
residue 86
type BINDING
ligand
sequence D
description ATP. {ECO:0000255|PROSITE- ProRule:PRU00159, ECO:0000269|PubMed:17095507, ECO:0000269|PubMed:21565702}.
source Swiss-Prot : SWS_FT_FI3

18) chain A
residue 145
type BINDING
ligand
sequence D
description ATP. {ECO:0000255|PROSITE- ProRule:PRU00159, ECO:0000269|PubMed:17095507, ECO:0000269|PubMed:21565702}.
source Swiss-Prot : SWS_FT_FI3

19) chain A
residue 9
type SITE
ligand
sequence K
description CDK7 binding.
source Swiss-Prot : SWS_FT_FI4

20) chain A
residue 88-89
type SITE
ligand
sequence KK
description CDK7 binding.
source Swiss-Prot : SWS_FT_FI4

21) chain A
residue 166
type SITE
ligand
sequence L
description CDK7 binding.
source Swiss-Prot : SWS_FT_FI4

22) chain A
residue 10-18
type NP_BIND
ligand
sequence IGEGTYGVV
description ATP. {ECO:0000255|PROSITE- ProRule:PRU00159, ECO:0000269|PubMed:17095507, ECO:0000269|PubMed:21565702}.
source Swiss-Prot : SWS_FT_FI5

23) chain A
residue 81-83
type NP_BIND
ligand
sequence EFL
description ATP. {ECO:0000255|PROSITE- ProRule:PRU00159, ECO:0000269|PubMed:17095507, ECO:0000269|PubMed:21565702}.
source Swiss-Prot : SWS_FT_FI5

24) chain A
residue 129-132
type NP_BIND
ligand
sequence KPQN
description ATP. {ECO:0000255|PROSITE- ProRule:PRU00159, ECO:0000269|PubMed:17095507, ECO:0000269|PubMed:21565702}.
source Swiss-Prot : SWS_FT_FI5

25) chain A
residue 149
type catalytic
ligand
sequence A
description Mapped from 2phk to 2c5v 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 2c5v using BLAST. All catalytic residues present. Original details record follows: a catalytic site defined by CATRES, Medline 98031892
source extCATRES : extCATRES1

27) chain A
residue 10
type binding
ligand CK4: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
sequence I
description 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE binding site
source pdb_hetatom : CK4_2c5v_A_1297

28) chain A
residue 12-13
type binding
ligand CK4: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
sequence EG
description 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE binding site
source pdb_hetatom : CK4_2c5v_A_1297

29) chain A
residue 18
type binding
ligand CK4: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
sequence V
description 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE binding site
source pdb_hetatom : CK4_2c5v_A_1297

30) chain A
residue 31
type binding
ligand CK4: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
sequence A
description 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE binding site
source pdb_hetatom : CK4_2c5v_A_1297

31) chain A
residue 33
type binding
ligand CK4: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
sequence K
description 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE binding site
source pdb_hetatom : CK4_2c5v_A_1297

32) chain A
residue 51
type binding
ligand CK4: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
sequence E
description 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE binding site
source pdb_hetatom : CK4_2c5v_A_1297

33) chain A
residue 64
type binding
ligand CK4: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
sequence V
description 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE binding site
source pdb_hetatom : CK4_2c5v_A_1297

34) chain A
residue 80-86
type binding
ligand CK4: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
sequence FEFLHQD
description 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE binding site
source pdb_hetatom : CK4_2c5v_A_1297

35) chain A
residue 89
type binding
ligand CK4: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
sequence K
description 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE binding site
source pdb_hetatom : CK4_2c5v_A_1297

36) chain A
residue 132
type binding
ligand CK4: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
sequence N
description 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE binding site
source pdb_hetatom : CK4_2c5v_A_1297

37) chain A
residue 134
type binding
ligand CK4: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
sequence L
description 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE binding site
source pdb_hetatom : CK4_2c5v_A_1297

38) chain A
residue 145
type binding
ligand CK4: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
sequence D
description 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE binding site
source pdb_hetatom : CK4_2c5v_A_1297

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

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

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

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

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

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

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

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

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

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


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