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

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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 C:  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 C
residue 10
type
ligand
sequence I
description BINDING SITE FOR RESIDUE CK4 C1297
source : AC2

2) chain C
residue 31
type
ligand
sequence A
description BINDING SITE FOR RESIDUE CK4 C1297
source : AC2

3) chain C
residue 33
type
ligand
sequence K
description BINDING SITE FOR RESIDUE CK4 C1297
source : AC2

4) chain C
residue 80
type
ligand
sequence F
description BINDING SITE FOR RESIDUE CK4 C1297
source : AC2

5) chain C
residue 81
type
ligand
sequence E
description BINDING SITE FOR RESIDUE CK4 C1297
source : AC2

6) chain C
residue 83
type
ligand
sequence L
description BINDING SITE FOR RESIDUE CK4 C1297
source : AC2

7) chain C
residue 84
type
ligand
sequence H
description BINDING SITE FOR RESIDUE CK4 C1297
source : AC2

8) chain C
residue 85
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE CK4 C1297
source : AC2

9) chain C
residue 86
type
ligand
sequence D
description BINDING SITE FOR RESIDUE CK4 C1297
source : AC2

10) chain C
residue 89
type
ligand
sequence K
description BINDING SITE FOR RESIDUE CK4 C1297
source : AC2

11) chain C
residue 134
type
ligand
sequence L
description BINDING SITE FOR RESIDUE CK4 C1297
source : AC2

12) chain C
residue 145
type
ligand
sequence D
description BINDING SITE FOR RESIDUE CK4 C1297
source : AC2

13) chain C
residue 127
type ACT_SITE
ligand
sequence D
description Proton acceptor.
source Swiss-Prot : SWS_FT_FI6

14) chain C
residue 132
type METAL
ligand
sequence N
description Magnesium. {ECO:0000269|PubMed:21565702}
source Swiss-Prot : SWS_FT_FI7

15) chain C
residue 145
type METAL
ligand
sequence D
description Magnesium. {ECO:0000269|PubMed:21565702}
source Swiss-Prot : SWS_FT_FI7

16) chain C
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_FI8

17) chain C
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_FI8

18) chain C
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_FI8

19) chain C
residue 9
type SITE
ligand
sequence K
description CDK7 binding.
source Swiss-Prot : SWS_FT_FI9

20) chain C
residue 88-89
type SITE
ligand
sequence KK
description CDK7 binding.
source Swiss-Prot : SWS_FT_FI9

21) chain C
residue 166
type SITE
ligand
sequence L
description CDK7 binding.
source Swiss-Prot : SWS_FT_FI9

22) chain C
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_FI10

23) chain C
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_FI10

24) chain C
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_FI10

25) chain C
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_C_1297

26) chain C
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_C_1297

27) chain C
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_C_1297

28) chain C
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_C_1297

29) chain C
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_C_1297

30) chain C
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_C_1297

31) chain C
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_C_1297

32) chain C
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_C_1297

33) chain C
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_C_1297

34) chain C
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_C_1297

35) chain C
residue 144-145
type binding
ligand CK4: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
sequence AD
description 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE binding site
source pdb_hetatom : CK4_2c5v_C_1297

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

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

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

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

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

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

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

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

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

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


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