eF-site ID 1oiy-A
PDB Code 1oiy
Chain A

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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
GVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEF
LHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHR
VLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYXHE
VVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRAL
FPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPK
WARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALA
HPFFQDVTKPVPHL
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 N41 A1298
source : AC2

2) chain A
residue 12
type
ligand
sequence E
description BINDING SITE FOR RESIDUE N41 A1298
source : AC2

3) chain A
residue 18
type
ligand
sequence V
description BINDING SITE FOR RESIDUE N41 A1298
source : AC2

4) chain A
residue 31
type
ligand
sequence A
description BINDING SITE FOR RESIDUE N41 A1298
source : AC2

5) chain A
residue 64
type
ligand
sequence V
description BINDING SITE FOR RESIDUE N41 A1298
source : AC2

6) chain A
residue 80
type
ligand
sequence F
description BINDING SITE FOR RESIDUE N41 A1298
source : AC2

7) chain A
residue 81
type
ligand
sequence E
description BINDING SITE FOR RESIDUE N41 A1298
source : AC2

8) chain A
residue 83
type
ligand
sequence L
description BINDING SITE FOR RESIDUE N41 A1298
source : AC2

9) chain A
residue 84
type
ligand
sequence H
description BINDING SITE FOR RESIDUE N41 A1298
source : AC2

10) chain A
residue 86
type
ligand
sequence D
description BINDING SITE FOR RESIDUE N41 A1298
source : AC2

11) chain A
residue 89
type
ligand
sequence K
description BINDING SITE FOR RESIDUE N41 A1298
source : AC2

12) chain A
residue 131
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE N41 A1298
source : AC2

13) chain A
residue 132
type
ligand
sequence N
description BINDING SITE FOR RESIDUE N41 A1298
source : AC2

14) chain A
residue 134
type
ligand
sequence L
description BINDING SITE FOR RESIDUE N41 A1298
source : AC2

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

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

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

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

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

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

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

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

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

24) chain A
residue 10-13
type binding
ligand N41: 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE
sequence IGEG
description 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE binding site
source pdb_hetatom : N41_1oiy_A_1298

25) chain A
residue 18
type binding
ligand N41: 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE
sequence V
description 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE binding site
source pdb_hetatom : N41_1oiy_A_1298

26) chain A
residue 31
type binding
ligand N41: 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE
sequence A
description 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE binding site
source pdb_hetatom : N41_1oiy_A_1298

27) chain A
residue 64
type binding
ligand N41: 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE
sequence V
description 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE binding site
source pdb_hetatom : N41_1oiy_A_1298

28) chain A
residue 80-86
type binding
ligand N41: 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE
sequence FEFLHQD
description 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE binding site
source pdb_hetatom : N41_1oiy_A_1298

29) chain A
residue 89
type binding
ligand N41: 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE
sequence K
description 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE binding site
source pdb_hetatom : N41_1oiy_A_1298

30) chain A
residue 131-132
type binding
ligand N41: 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE
sequence QN
description 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE binding site
source pdb_hetatom : N41_1oiy_A_1298

31) chain A
residue 134
type binding
ligand N41: 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE
sequence L
description 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE binding site
source pdb_hetatom : N41_1oiy_A_1298

32) chain A
residue 144-145
type binding
ligand N41: 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE
sequence AD
description 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE binding site
source pdb_hetatom : N41_1oiy_A_1298

33) chain A
residue 57
type binding
ligand SGM: MONOTHIOGLYCEROL
sequence E
description MONOTHIOGLYCEROL binding site
source pdb_hetatom : SGM_1oiy_B_1193

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

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

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

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

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

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

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

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

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

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


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