eF-site ID 3ac4-A
PDB Code 3ac4
Chain A

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Title Crystal structure of triazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
Classification TRANSFERASE
Compound Proto-oncogene tyrosine-protein kinase LCK
Source Homo sapiens (Human) (LCK_HUMAN)
Sequence A:  KPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKV
AVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQE
PIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAE
GMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLARLIE
DNEXTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILL
TEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELY
QLMRLCWKERPEDRPTFDYLRSVLEDFFTATE
Description (1)  Proto-oncogene tyrosine-protein kinase LCK (E.C.2.7.10.2)


Functional site

1) chain A
residue 298
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE SO4 A 510
source : AC1

2) chain A
residue 299
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 A 510
source : AC1

3) chain A
residue 377
type
ligand
sequence S
description BINDING SITE FOR RESIDUE SO4 A 510
source : AC1

4) chain A
residue 379
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SO4 A 510
source : AC1

5) chain A
residue 457
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE SO4 A 510
source : AC1

6) chain A
residue 458
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 A 510
source : AC1

7) chain A
residue 474
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 A 510
source : AC1

8) chain A
residue 263
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE SO4 A 511
source : AC2

9) chain A
residue 266
type
ligand
sequence G
description BINDING SITE FOR RESIDUE SO4 A 511
source : AC2

10) chain A
residue 267
type
ligand
sequence H
description BINDING SITE FOR RESIDUE SO4 A 511
source : AC2

11) chain A
residue 489
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE SO4 A 511
source : AC2

12) chain A
residue 233
type
ligand
sequence W
description BINDING SITE FOR RESIDUE DMS A 512
source : AC3

13) chain A
residue 239
type
ligand
sequence E
description BINDING SITE FOR RESIDUE DMS A 512
source : AC3

14) chain A
residue 308
type
ligand
sequence T
description BINDING SITE FOR RESIDUE DMS A 512
source : AC3

15) chain A
residue 309
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE DMS A 512
source : AC3

16) chain A
residue 251
type
ligand
sequence L
description BINDING SITE FOR RESIDUE KZL A 513
source : AC4

17) chain A
residue 271
type
ligand
sequence A
description BINDING SITE FOR RESIDUE KZL A 513
source : AC4

18) chain A
residue 318
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE KZL A 513
source : AC4

19) chain A
residue 319
type
ligand
sequence M
description BINDING SITE FOR RESIDUE KZL A 513
source : AC4

20) chain A
residue 320
type
ligand
sequence E
description BINDING SITE FOR RESIDUE KZL A 513
source : AC4

21) chain A
residue 322
type
ligand
sequence G
description BINDING SITE FOR RESIDUE KZL A 513
source : AC4

22) chain A
residue 371
type
ligand
sequence L
description BINDING SITE FOR RESIDUE KZL A 513
source : AC4

23) chain A
residue 360-372
type prosite
ligand
sequence YIHRDLRAANILV
description Tyrosine protein kinases specific active-site signature. [LIVMFYC]-{A}-[HY]-x-D-[LIVMFY]-[RSTAC]-{D}-{PF}-N-[LIVMFYC](3)
source prosite : PS00109

24) chain A
residue 251-273
type prosite
ligand
sequence LGAGQFGEVWMGYYNGHTKVAVK
description Protein kinases ATP-binding region signature. [LIV]-G-{P}-G-{P}-[FYWMGSTNH]-[SGA]-{PW}-[LIVCAT]-{PD}-x-[GSTACLIVMFY]
source prosite : PS00107

25) chain A
residue 233
type binding
ligand DMS: DIMETHYL SULFOXIDE
sequence W
description DIMETHYL SULFOXIDE binding site
source pdb_hetatom : DMS_3ac4_A_512

26) chain A
residue 239
type binding
ligand DMS: DIMETHYL SULFOXIDE
sequence E
description DIMETHYL SULFOXIDE binding site
source pdb_hetatom : DMS_3ac4_A_512

27) chain A
residue 307-309
type binding
ligand DMS: DIMETHYL SULFOXIDE
sequence VTQ
description DIMETHYL SULFOXIDE binding site
source pdb_hetatom : DMS_3ac4_A_512

28) chain A
residue 251-252
type binding
ligand KZL: 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
sequence LG
description 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide binding site
source pdb_hetatom : KZL_3ac4_A_513

29) chain A
residue 259
type binding
ligand KZL: 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
sequence V
description 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide binding site
source pdb_hetatom : KZL_3ac4_A_513

30) chain A
residue 271
type binding
ligand KZL: 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
sequence A
description 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide binding site
source pdb_hetatom : KZL_3ac4_A_513

31) chain A
residue 316-323
type binding
ligand KZL: 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
sequence TEYMENGS
description 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide binding site
source pdb_hetatom : KZL_3ac4_A_513

32) chain A
residue 326
type binding
ligand KZL: 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
sequence D
description 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide binding site
source pdb_hetatom : KZL_3ac4_A_513

33) chain A
residue 371
type binding
ligand KZL: 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
sequence L
description 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide binding site
source pdb_hetatom : KZL_3ac4_A_513


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