eF-site ID 1qxk-A
PDB Code 1qxk
Chain A

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Title Monoacid-Based, Cell Permeable, Selective Inhibitors of Protein Tyrosine Phosphatase 1B
Classification HYDROLASE
Compound Protein-tyrosine phosphatase, non-receptor type 1
Source Homo sapiens (Human) (PTN1_HUMAN)
Sequence A:  EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNK
NRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSY
ILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKC
AQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELE
NLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDP
SSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFI
MGD
Description (1)  Protein-tyrosine phosphatase, non-receptor type 1 (E.C.3.1.3.48)


Functional site

1) chain A
residue 20
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE 429 A 322
source : AC1

2) chain A
residue 24
type
ligand
sequence R
description BINDING SITE FOR RESIDUE 429 A 322
source : AC1

3) chain A
residue 46
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE 429 A 322
source : AC1

4) chain A
residue 48
type
ligand
sequence D
description BINDING SITE FOR RESIDUE 429 A 322
source : AC1

5) chain A
residue 182
type
ligand
sequence F
description BINDING SITE FOR RESIDUE 429 A 322
source : AC1

6) chain A
residue 215
type
ligand
sequence C
description BINDING SITE FOR RESIDUE 429 A 322
source : AC1

7) chain A
residue 216
type
ligand
sequence S
description BINDING SITE FOR RESIDUE 429 A 322
source : AC1

8) chain A
residue 220
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 429 A 322
source : AC1

9) chain A
residue 221
type
ligand
sequence R
description BINDING SITE FOR RESIDUE 429 A 322
source : AC1

10) chain A
residue 254
type
ligand
sequence R
description BINDING SITE FOR RESIDUE 429 A 322
source : AC1

11) chain A
residue 259
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 429 A 322
source : AC1

12) chain A
residue 262
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE 429 A 322
source : AC1

13) chain A
residue 266
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE 429 A 322
source : AC1

14) chain A
residue 215
type ACT_SITE
ligand
sequence C
description Phosphocysteine intermediate.
source Swiss-Prot : SWS_FT_FI1

15) chain A
residue 262
type BINDING
ligand
sequence Q
description Substrate. {ECO:0000250}.
source Swiss-Prot : SWS_FT_FI2

16) chain A
residue 181
type BINDING
ligand
sequence D
description Substrate.
source Swiss-Prot : SWS_FT_FI3

17) chain A
residue 213-223
type prosite
ligand
sequence VHCSAGIGRSG
description Tyrosine specific protein phosphatases active site. [LIVMF]-H-C-x(2)-G-x(2)-R-[STC]-[STAGP]
source prosite : PS00383

18) chain A
residue 20
type binding
ligand 429: 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
sequence Y
description 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER binding site
source pdb_hetatom : 429_1qxk_A_322

19) chain A
residue 24
type binding
ligand 429: 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
sequence R
description 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER binding site
source pdb_hetatom : 429_1qxk_A_322

20) chain A
residue 46
type binding
ligand 429: 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
sequence Y
description 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER binding site
source pdb_hetatom : 429_1qxk_A_322

21) chain A
residue 48-49
type binding
ligand 429: 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
sequence DV
description 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER binding site
source pdb_hetatom : 429_1qxk_A_322

22) chain A
residue 181-182
type binding
ligand 429: 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
sequence DF
description 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER binding site
source pdb_hetatom : 429_1qxk_A_322

23) chain A
residue 215-217
type binding
ligand 429: 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
sequence CSA
description 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER binding site
source pdb_hetatom : 429_1qxk_A_322

24) chain A
residue 219-222
type binding
ligand 429: 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
sequence IGRS
description 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER binding site
source pdb_hetatom : 429_1qxk_A_322

25) chain A
residue 254
type binding
ligand 429: 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
sequence R
description 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER binding site
source pdb_hetatom : 429_1qxk_A_322

26) chain A
residue 258-259
type binding
ligand 429: 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
sequence MG
description 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER binding site
source pdb_hetatom : 429_1qxk_A_322

27) chain A
residue 261-262
type binding
ligand 429: 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
sequence IQ
description 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER binding site
source pdb_hetatom : 429_1qxk_A_322

28) chain A
residue 266
type binding
ligand 429: 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
sequence Q
description 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER binding site
source pdb_hetatom : 429_1qxk_A_322

29) chain A
residue 221
type catalytic
ligand
sequence R
description Annotated By Reference To The Literature 1d5r
source CSA : CSA1

30) chain A
residue 181
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1d5r
source CSA : CSA1

31) chain A
residue 215
type catalytic
ligand
sequence C
description Annotated By Reference To The Literature 1d5r
source CSA : CSA1

32) chain A
residue 221
type catalytic
ligand
sequence R
description Annotated By Reference To The Literature 1d5r
source CSA : CSA2

33) chain A
residue 181
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1d5r
source CSA : CSA2

34) chain A
residue 215
type catalytic
ligand
sequence C
description Annotated By Reference To The Literature 1d5r
source CSA : CSA2

35) chain A
residue 222
type catalytic
ligand
sequence S
description Annotated By Reference To The Literature 1d5r
source CSA : CSA2


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