eF-site ID 2ydj-A
PDB Code 2ydj
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:  DWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMNIKKE
IXINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDR
IEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPEN
LLLDERDNLKISDFGLATVFRYNNRERLLNKMXGTLPYVA
PELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSC
QEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARIT
IPDIKKDRWYNKPL
Description (1)  SERINE/THREONINE-PROTEIN KINASE CHK1 (E.C.2.7.11.1)


Functional site

1) chain A
residue 15
type
sequence L
description BINDING SITE FOR RESIDUE YDJ A 1270
source : AC1

2) chain A
residue 20
type
sequence Y
description BINDING SITE FOR RESIDUE YDJ A 1270
source : AC1

3) chain A
residue 36
type
sequence A
description BINDING SITE FOR RESIDUE YDJ A 1270
source : AC1

4) chain A
residue 85
type
sequence E
description BINDING SITE FOR RESIDUE YDJ A 1270
source : AC1

5) chain A
residue 86
type
sequence Y
description BINDING SITE FOR RESIDUE YDJ A 1270
source : AC1

6) chain A
residue 87
type
sequence C
description BINDING SITE FOR RESIDUE YDJ A 1270
source : AC1

7) chain A
residue 88
type
sequence S
description BINDING SITE FOR RESIDUE YDJ A 1270
source : AC1

8) chain A
residue 91
type
sequence E
description BINDING SITE FOR RESIDUE YDJ A 1270
source : AC1

9) chain A
residue 134
type
sequence E
description BINDING SITE FOR RESIDUE YDJ A 1270
source : AC1

10) chain A
residue 135
type
sequence N
description BINDING SITE FOR RESIDUE YDJ A 1270
source : AC1

11) chain A
residue 137
type
sequence L
description BINDING SITE FOR RESIDUE YDJ A 1270
source : AC1

12) chain A
residue 148
type
sequence D
description BINDING SITE FOR RESIDUE YDJ A 1270
source : AC1

13) chain A
residue 183
type
sequence E
description BINDING SITE FOR RESIDUE YDJ A 1270
source : AC1

14) chain A
residue 54
type
sequence K
description BINDING SITE FOR RESIDUE PO4 A 1271
source : AC3

15) chain A
residue 129
type
sequence R
description BINDING SITE FOR RESIDUE PO4 A 1271
source : AC3

16) chain A
residue 153
type
sequence T
description BINDING SITE FOR RESIDUE PO4 A 1271
source : AC3

17) chain A
residue 162
type
sequence R
description BINDING SITE FOR RESIDUE PO4 A 1271
source : AC3

18) chain A
residue 166
type
sequence K
description BINDING SITE FOR RESIDUE PO4 A 1271
source : AC3

19) chain A
residue 15-38
type prosite
sequence LGEGAYGEVQLAVNRVTEEAVAVK
description PROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. LGEGAYGEVQlAvnrvteea..........VAVK
source prosite : PS00107

20) chain A
residue 126-138
type prosite
sequence ITHRDIKPENLLL
description PROTEIN_KINASE_ST Serine/Threonine protein kinases active-site signature. ItHrDIKpeNLLL
source prosite : PS00108

21) chain A
residue 130
type ACT_SITE
sequence D
description Proton acceptor
source Swiss-Prot : SWS_FT_FI1

22) chain A
residue 15
type BINDING
sequence L
description BINDING => ECO:0000255|PROSITE-ProRule:PRU00159
source Swiss-Prot : SWS_FT_FI2

23) chain A
residue 38
type BINDING
sequence K
description BINDING => ECO:0000255|PROSITE-ProRule:PRU00159
source Swiss-Prot : SWS_FT_FI2

24) chain A
residue 132
type CROSSLNK
sequence K
description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin) => ECO:0000269|PubMed:32357935
source Swiss-Prot : SWS_FT_FI3


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