eF-site ID 1di8-A
PDB Code 1di8
Chain A

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Title THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) IN COMPLEX WITH 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
Classification TRANSFERASE
Compound CYCLIN-DEPENDENT KINASE 2
Source Homo sapiens (Human) (CDK2_HUMAN)
Sequence A:  MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRGVPS
TAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQD
LKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHR
DLKPQNLLINTEGAIKLADFGLARAFEVVTLWYRAPEILL
GCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRI
FRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPL
DEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPH
LRL
Description (1)  CYCLIN-DEPENDENT KINASE 2 (E.C.2.7.1.-)


Functional site

1) chain A
residue 10
type
ligand
sequence I
description BINDING SITE FOR RESIDUE DTQ A 500
source : AC1

2) chain A
residue 31
type
ligand
sequence A
description BINDING SITE FOR RESIDUE DTQ A 500
source : AC1

3) chain A
residue 33
type
ligand
sequence K
description BINDING SITE FOR RESIDUE DTQ A 500
source : AC1

4) chain A
residue 80
type
ligand
sequence F
description BINDING SITE FOR RESIDUE DTQ A 500
source : AC1

5) chain A
residue 81
type
ligand
sequence E
description BINDING SITE FOR RESIDUE DTQ A 500
source : AC1

6) chain A
residue 82
type
ligand
sequence F
description BINDING SITE FOR RESIDUE DTQ A 500
source : AC1

7) chain A
residue 83
type
ligand
sequence L
description BINDING SITE FOR RESIDUE DTQ A 500
source : AC1

8) chain A
residue 84
type
ligand
sequence H
description BINDING SITE FOR RESIDUE DTQ A 500
source : AC1

9) chain A
residue 86
type
ligand
sequence D
description BINDING SITE FOR RESIDUE DTQ A 500
source : AC1

10) chain A
residue 134
type
ligand
sequence L
description BINDING SITE FOR RESIDUE DTQ A 500
source : AC1

11) chain A
residue 145
type
ligand
sequence D
description BINDING SITE FOR RESIDUE DTQ A 500
source : AC1

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

13) chain A
residue 33
type BINDING
ligand
sequence K
description ATP.
source Swiss-Prot : SWS_FT_FI2

14) chain A
residue 86
type BINDING
ligand
sequence D
description ATP.
source Swiss-Prot : SWS_FT_FI2

15) chain A
residue 145
type BINDING
ligand
sequence D
description ATP.
source Swiss-Prot : SWS_FT_FI2

16) chain A
residue 10-18
type NP_BIND
ligand
sequence IGEGTYGVV
description ATP.
source Swiss-Prot : SWS_FT_FI3

17) chain A
residue 81-83
type NP_BIND
ligand
sequence EFL
description ATP.
source Swiss-Prot : SWS_FT_FI3

18) chain A
residue 129-132
type NP_BIND
ligand
sequence KPQN
description ATP.
source Swiss-Prot : SWS_FT_FI3

19) chain A
residue 149
type catalytic
ligand
sequence A
description Mapped from 2phk to 1di8 using BLAST. All catalytic residues present. Original details record follows: a catalytic site defined by CATRES, Medline 98031892
source extCATRES : extCATRES1

20) chain A
residue 151
type catalytic
ligand
sequence A
description Mapped from 2phk to 1di8 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 123-135
type prosite
ligand
sequence VLHRDLKPQNLLI
description Serine/Threonine protein kinases active-site signature. [LIVMFYC]-x-[HY]-x-D-[LIVMFY]-K-x(2)-N-[LIVMFYCT](3)
source prosite : PS00108

22) chain A
residue 10-33
type prosite
ligand
sequence IGEGTYGVVYKARNKLTGEVVALK
description Protein kinases ATP-binding region signature. [LIV]-G-{P}-G-{P}-[FYWMGSTNH]-[SGA]-{PW}-[LIVCAT]-{PD}-x-[GSTACLIVMFY]
source prosite : PS00107

23) chain A
residue 10
type binding
ligand DTQ: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
sequence I
description 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE binding site
source pdb_hetatom : DTQ_1di8_A_500

24) chain A
residue 13
type binding
ligand DTQ: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
sequence G
description 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE binding site
source pdb_hetatom : DTQ_1di8_A_500

25) chain A
residue 18
type binding
ligand DTQ: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
sequence V
description 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE binding site
source pdb_hetatom : DTQ_1di8_A_500

26) chain A
residue 31
type binding
ligand DTQ: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
sequence A
description 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE binding site
source pdb_hetatom : DTQ_1di8_A_500

27) chain A
residue 33
type binding
ligand DTQ: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
sequence K
description 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE binding site
source pdb_hetatom : DTQ_1di8_A_500

28) chain A
residue 64
type binding
ligand DTQ: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
sequence V
description 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE binding site
source pdb_hetatom : DTQ_1di8_A_500

29) chain A
residue 80-86
type binding
ligand DTQ: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
sequence FEFLHQD
description 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE binding site
source pdb_hetatom : DTQ_1di8_A_500

30) chain A
residue 131-132
type binding
ligand DTQ: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
sequence QN
description 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE binding site
source pdb_hetatom : DTQ_1di8_A_500

31) chain A
residue 134
type binding
ligand DTQ: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
sequence L
description 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE binding site
source pdb_hetatom : DTQ_1di8_A_500

32) chain A
residue 144-145
type binding
ligand DTQ: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
sequence AD
description 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE binding site
source pdb_hetatom : DTQ_1di8_A_500

33) chain A
residue 148
type binding
ligand DTQ: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
sequence L
description 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE binding site
source pdb_hetatom : DTQ_1di8_A_500

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 : CSA2

37) chain A
residue 129
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1ir3
source CSA : CSA2

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

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

40) chain A
residue 165
type catalytic
ligand
sequence T
description Annotated By Reference To The Literature 1ir3
source CSA : CSA3

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

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

43) chain A
residue 132
type catalytic
ligand
sequence N
description Annotated By Reference To The Literature 1ir3
source CSA : CSA4


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