eF-site ID 1oiu-A
PDB Code 1oiu
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:  PGSMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRL
TEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVF
EFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS
HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYX
HEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRR
ALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF
PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAA
LAHPFFQDVTKPVPHLR
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 N76 A1298
source : AC2

2) chain A
residue 12
type
ligand
sequence E
description BINDING SITE FOR RESIDUE N76 A1298
source : AC2

3) chain A
residue 13
type
ligand
sequence G
description BINDING SITE FOR RESIDUE N76 A1298
source : AC2

4) chain A
residue 31
type
ligand
sequence A
description BINDING SITE FOR RESIDUE N76 A1298
source : AC2

5) chain A
residue 64
type
ligand
sequence V
description BINDING SITE FOR RESIDUE N76 A1298
source : AC2

6) chain A
residue 80
type
ligand
sequence F
description BINDING SITE FOR RESIDUE N76 A1298
source : AC2

7) chain A
residue 81
type
ligand
sequence E
description BINDING SITE FOR RESIDUE N76 A1298
source : AC2

8) chain A
residue 82
type
ligand
sequence F
description BINDING SITE FOR RESIDUE N76 A1298
source : AC2

9) chain A
residue 83
type
ligand
sequence L
description BINDING SITE FOR RESIDUE N76 A1298
source : AC2

10) chain A
residue 84
type
ligand
sequence H
description BINDING SITE FOR RESIDUE N76 A1298
source : AC2

11) chain A
residue 132
type
ligand
sequence N
description BINDING SITE FOR RESIDUE N76 A1298
source : AC2

12) chain A
residue 134
type
ligand
sequence L
description BINDING SITE FOR RESIDUE N76 A1298
source : AC2

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

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

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

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

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

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

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

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

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

22) chain A
residue 8
type binding
ligand N76: 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
sequence E
description 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE binding site
source pdb_hetatom : N76_1oiu_A_1298

23) chain A
residue 10-13
type binding
ligand N76: 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
sequence IGEG
description 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE binding site
source pdb_hetatom : N76_1oiu_A_1298

24) chain A
residue 18
type binding
ligand N76: 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
sequence V
description 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE binding site
source pdb_hetatom : N76_1oiu_A_1298

25) chain A
residue 31
type binding
ligand N76: 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
sequence A
description 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE binding site
source pdb_hetatom : N76_1oiu_A_1298

26) chain A
residue 64
type binding
ligand N76: 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
sequence V
description 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE binding site
source pdb_hetatom : N76_1oiu_A_1298

27) chain A
residue 80-86
type binding
ligand N76: 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
sequence FEFLHQD
description 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE binding site
source pdb_hetatom : N76_1oiu_A_1298

28) chain A
residue 131-132
type binding
ligand N76: 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
sequence QN
description 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE binding site
source pdb_hetatom : N76_1oiu_A_1298

29) chain A
residue 134
type binding
ligand N76: 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
sequence L
description 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE binding site
source pdb_hetatom : N76_1oiu_A_1298

30) chain A
residue 144-145
type binding
ligand N76: 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
sequence AD
description 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE binding site
source pdb_hetatom : N76_1oiu_A_1298

31) chain A
residue 57
type binding
ligand SGM: MONOTHIOGLYCEROL
sequence E
description MONOTHIOGLYCEROL binding site
source pdb_hetatom : SGM_1oiu_B_1193

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

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

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

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

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

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

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

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

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

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


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