eF-site ID 2wi3-A
PDB Code 2wi3
Chain A

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Title Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone
Classification CHAPERONE
Compound HEAT SHOCK PROTEIN, HSP 90-ALPHA
Source Homo sapiens (Human) (HS90A_HUMAN)
Sequence A:  EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDA
LDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTG
IGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFG
VGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTD
TGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVEK
Description (1)  HEAT SHOCK PROTEIN, HSP 90-ALPHA


Functional site

1) chain A
residue 110
type
ligand
sequence I
description BINDING SITE FOR RESIDUE MG A 1224
source : AC1

2) chain A
residue 113
type
ligand
sequence S
description BINDING SITE FOR RESIDUE MG A 1224
source : AC1

3) chain A
residue 48
type
ligand
sequence L
description BINDING SITE FOR RESIDUE ZZ3 A 1225
source : AC2

4) chain A
residue 51
type
ligand
sequence N
description BINDING SITE FOR RESIDUE ZZ3 A 1225
source : AC2

5) chain A
residue 55
type
ligand
sequence A
description BINDING SITE FOR RESIDUE ZZ3 A 1225
source : AC2

6) chain A
residue 93
type
ligand
sequence D
description BINDING SITE FOR RESIDUE ZZ3 A 1225
source : AC2

7) chain A
residue 107
type
ligand
sequence L
description BINDING SITE FOR RESIDUE ZZ3 A 1225
source : AC2

8) chain A
residue 109
type
ligand
sequence T
description BINDING SITE FOR RESIDUE ZZ3 A 1225
source : AC2

9) chain A
residue 184
type
ligand
sequence T
description BINDING SITE FOR RESIDUE ZZ3 A 1225
source : AC2

10) chain A
residue 186
type
ligand
sequence V
description BINDING SITE FOR RESIDUE ZZ3 A 1225
source : AC2

11) chain A
residue 51
type BINDING
ligand
sequence N
description ATP.
source Swiss-Prot : SWS_FT_FI1

12) chain A
residue 93
type BINDING
ligand
sequence D
description ATP.
source Swiss-Prot : SWS_FT_FI1

13) chain A
residue 138
type BINDING
ligand
sequence F
description ATP; via amide nitrogen.
source Swiss-Prot : SWS_FT_FI2

14) chain A
residue 112
type BINDING
ligand
sequence K
description ATP (By similarity).
source Swiss-Prot : SWS_FT_FI3

15) chain A
residue 38-47
type prosite
ligand
sequence YSNKEIFLRE
description Heat shock hsp90 proteins family signature. Y-x-[NQHD]-[KHR]-[DE]-[IVA]-F-[LM]-R-[ED]
source prosite : PS00298

16) chain A
residue 48
type binding
ligand ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
sequence L
description 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE binding site
source pdb_hetatom : ZZ3_2wi3_A_1225

17) chain A
residue 51-52
type binding
ligand ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
sequence NS
description 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE binding site
source pdb_hetatom : ZZ3_2wi3_A_1225

18) chain A
residue 55
type binding
ligand ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
sequence A
description 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE binding site
source pdb_hetatom : ZZ3_2wi3_A_1225

19) chain A
residue 93
type binding
ligand ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
sequence D
description 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE binding site
source pdb_hetatom : ZZ3_2wi3_A_1225

20) chain A
residue 98
type binding
ligand ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
sequence M
description 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE binding site
source pdb_hetatom : ZZ3_2wi3_A_1225

21) chain A
residue 107
type binding
ligand ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
sequence L
description 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE binding site
source pdb_hetatom : ZZ3_2wi3_A_1225

22) chain A
residue 109
type binding
ligand ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
sequence T
description 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE binding site
source pdb_hetatom : ZZ3_2wi3_A_1225

23) chain A
residue 138
type binding
ligand ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
sequence F
description 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE binding site
source pdb_hetatom : ZZ3_2wi3_A_1225

24) chain A
residue 184
type binding
ligand ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
sequence T
description 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE binding site
source pdb_hetatom : ZZ3_2wi3_A_1225

25) chain A
residue 186
type binding
ligand ZZ3: 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
sequence V
description 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE binding site
source pdb_hetatom : ZZ3_2wi3_A_1225


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