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

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Title Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas
Classification TRANSFERASE
Compound SERINE/THREONINE-PROTEIN KINASE CHK1
Source (CHK1_HUMAN)
Sequence A:  AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVD
MKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQY
LFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYL
HGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRE
RLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAM
LAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLAL
LHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSG
Description (1)  SERINE/THREONINE-PROTEIN KINASE CHK1 (E.C.2.7.11.1)


Functional site

1) chain A
residue 54
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1281
source : AC1

2) chain A
residue 129
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1281
source : AC1

3) chain A
residue 153
type
ligand
sequence T
description BINDING SITE FOR RESIDUE SO4 A 1281
source : AC1

4) chain A
residue 162
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1281
source : AC1

5) chain A
residue 166
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1281
source : AC1

6) chain A
residue 15
type
ligand
sequence L
description BINDING SITE FOR RESIDUE YDI A 1282
source : AC2

7) chain A
residue 23
type
ligand
sequence V
description BINDING SITE FOR RESIDUE YDI A 1282
source : AC2

8) chain A
residue 36
type
ligand
sequence A
description BINDING SITE FOR RESIDUE YDI A 1282
source : AC2

9) chain A
residue 85
type
ligand
sequence E
description BINDING SITE FOR RESIDUE YDI A 1282
source : AC2

10) chain A
residue 86
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE YDI A 1282
source : AC2

11) chain A
residue 87
type
ligand
sequence C
description BINDING SITE FOR RESIDUE YDI A 1282
source : AC2

12) chain A
residue 88
type
ligand
sequence S
description BINDING SITE FOR RESIDUE YDI A 1282
source : AC2

13) chain A
residue 89
type
ligand
sequence G
description BINDING SITE FOR RESIDUE YDI A 1282
source : AC2

14) chain A
residue 90
type
ligand
sequence G
description BINDING SITE FOR RESIDUE YDI A 1282
source : AC2

15) chain A
residue 137
type
ligand
sequence L
description BINDING SITE FOR RESIDUE YDI A 1282
source : AC2

16) chain A
residue 15-16
type binding
ligand YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
sequence LG
description 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE binding site
source pdb_hetatom : YDI_2ydi_A_1282

17) chain A
residue 23
type binding
ligand YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
sequence V
description 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE binding site
source pdb_hetatom : YDI_2ydi_A_1282

18) chain A
residue 36
type binding
ligand YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
sequence A
description 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE binding site
source pdb_hetatom : YDI_2ydi_A_1282

19) chain A
residue 68
type binding
ligand YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
sequence V
description 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE binding site
source pdb_hetatom : YDI_2ydi_A_1282

20) chain A
residue 84-91
type binding
ligand YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
sequence LEYCSGGE
description 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE binding site
source pdb_hetatom : YDI_2ydi_A_1282

21) chain A
residue 95
type binding
ligand YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
sequence R
description 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE binding site
source pdb_hetatom : YDI_2ydi_A_1282

22) chain A
residue 137
type binding
ligand YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
sequence L
description 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE binding site
source pdb_hetatom : YDI_2ydi_A_1282

23) chain A
residue 147
type binding
ligand YDI: 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
sequence S
description 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE binding site
source pdb_hetatom : YDI_2ydi_A_1282


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