eF-site ID 2x8d-A
PDB Code 2x8d
Chain A

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Title Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration
Classification TRANSFERASE
Compound SERINE/THREONINE-PROTEIN KINASE CHK1
Source (CHK1_HUMAN)
Sequence A:  AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVD
MKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQY
LFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYL
HGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRE
RLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAM
LAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLAL
LHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSG
Description


Functional site

1) chain A
residue 15
type
sequence L
description BINDING SITE FOR RESIDUE X8D A 1282
source : AC1

2) chain A
residue 36
type
sequence A
description BINDING SITE FOR RESIDUE X8D A 1282
source : AC1

3) chain A
residue 85
type
sequence E
description BINDING SITE FOR RESIDUE X8D A 1282
source : AC1

4) chain A
residue 87
type
sequence C
description BINDING SITE FOR RESIDUE X8D A 1282
source : AC1

5) chain A
residue 137
type
sequence L
description BINDING SITE FOR RESIDUE X8D A 1282
source : AC1

6) chain A
residue 54
type
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1283
source : AC2

7) chain A
residue 129
type
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1283
source : AC2

8) chain A
residue 153
type
sequence T
description BINDING SITE FOR RESIDUE SO4 A 1283
source : AC2

9) chain A
residue 162
type
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1283
source : AC2

10) chain A
residue 166
type
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1283
source : AC2

11) chain A
residue 214
type
sequence S
description BINDING SITE FOR RESIDUE SO4 A 1284
source : AC3

12) 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_FI5

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

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

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

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

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

18) chain A
residue 280
type MOD_RES
sequence S
description Phosphoserine => ECO:0007744|PubMed:23186163
source Swiss-Prot : SWS_FT_FI3


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