eF-site ID 4d0x-A
PDB Code 4d0x
Chain A

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Title Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors
Classification TRANSFERASE
Compound TYROSINE-PROTEIN KINASE JAK2
Source (JAK2_HUMAN)
Sequence A:  RDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEV
VAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCY
SAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTS
QICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLT
KVLPQDKEXXKVKEPGESPIFWYAPESLTESKFSVASDVW
SFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHL
IELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRD
LALRVDQIRDNMA
Description (1)  TYROSINE-PROTEIN KINASE JAK2 (E.C.2.7.10.2)


Functional site

1) chain A
residue 855
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

2) chain A
residue 856
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

3) chain A
residue 857
type
ligand
sequence K
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

4) chain A
residue 858
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

5) chain A
residue 861
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

6) chain A
residue 862
type
ligand
sequence S
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

7) chain A
residue 863
type
ligand
sequence V
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

8) chain A
residue 880
type
ligand
sequence A
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

9) chain A
residue 930
type
ligand
sequence E
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

10) chain A
residue 931
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

11) chain A
residue 932
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

12) chain A
residue 980
type
ligand
sequence R
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

13) chain A
residue 981
type
ligand
sequence N
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

14) chain A
residue 983
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

15) chain A
residue 994
type
ligand
sequence D
description BINDING SITE FOR RESIDUE 953 A 2132
source : AC1

16) chain A
residue 934
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE GOL A 2133
source : AC2

17) chain A
residue 940
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE GOL A 2133
source : AC2

18) chain A
residue 944
type
ligand
sequence H
description BINDING SITE FOR RESIDUE GOL A 2133
source : AC2

19) chain A
residue 944
type
ligand
sequence H
description BINDING SITE FOR RESIDUE GOL A 2133
source : AC2

20) chain A
residue 855-859
type binding
ligand 953: 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
sequence LGKGN
description 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide binding site
source pdb_hetatom : 953_4d0x_A_2132

21) chain A
residue 861-863
type binding
ligand 953: 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
sequence GSV
description 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide binding site
source pdb_hetatom : 953_4d0x_A_2132

22) chain A
residue 880
type binding
ligand 953: 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
sequence A
description 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide binding site
source pdb_hetatom : 953_4d0x_A_2132

23) chain A
residue 882
type binding
ligand 953: 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
sequence K
description 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide binding site
source pdb_hetatom : 953_4d0x_A_2132

24) chain A
residue 911
type binding
ligand 953: 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
sequence V
description 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide binding site
source pdb_hetatom : 953_4d0x_A_2132

25) chain A
residue 929-932
type binding
ligand 953: 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
sequence MEYL
description 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide binding site
source pdb_hetatom : 953_4d0x_A_2132

26) chain A
residue 935-936
type binding
ligand 953: 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
sequence GS
description 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide binding site
source pdb_hetatom : 953_4d0x_A_2132

27) chain A
residue 939
type binding
ligand 953: 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
sequence D
description 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide binding site
source pdb_hetatom : 953_4d0x_A_2132

28) chain A
residue 980-983
type binding
ligand 953: 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
sequence RNIL
description 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide binding site
source pdb_hetatom : 953_4d0x_A_2132

29) chain A
residue 993-994
type binding
ligand 953: 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
sequence GD
description 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide binding site
source pdb_hetatom : 953_4d0x_A_2132

30) chain A
residue 934
type binding
ligand GOL: GLYCEROL
sequence Y
description GLYCEROL binding site
source pdb_hetatom : GOL_4d0x_A_2133

31) chain A
residue 940
type binding
ligand GOL: GLYCEROL
sequence Y
description GLYCEROL binding site
source pdb_hetatom : GOL_4d0x_A_2133

32) chain A
residue 943-944
type binding
ligand GOL: GLYCEROL
sequence KH
description GLYCEROL binding site
source pdb_hetatom : GOL_4d0x_A_2133


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