3CWE

PTP1B in complex with a phosphonic acid inhibitor

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004725	molecular_function	protein tyrosine phosphatase activity
A	0006470	biological_process	protein dephosphorylation
A	0016311	biological_process	dephosphorylation

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 1

Chain	Residue
A	HOH785
A	HOH786
A	HOH787
A	HOH788
A	HOH789
A	HOH790

---

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 2

Chain	Residue
A	HOH795
A	HOH796
A	HOH1073
A	HOH791
A	HOH792
A	HOH794

---

site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MG A 3

Chain	Residue
A	HOH797
A	HOH798
A	HOH799
A	HOH800

---

site_id	AC4
Number of Residues	18
Details	BINDING SITE FOR RESIDUE 825 A 784

Chain	Residue
A	GLN521
A	ASP522
A	ARG524
A	HIS525
A	TYR546
A	ASP548
A	ASP681
A	PHE682
A	CYS715
A	SER716
A	ALA717
A	GLY718
A	ILE719
A	GLY720
A	ARG721
A	GLN762
A	HOH820
A	HOH953

---

Functional Information from PROSITE/UniProt

site_id	PS00383
Number of Residues	11
Details	TYR_PHOSPHATASE_1 Tyrosine specific protein phosphatases active site. VHCsaGigRSG

Chain	Residue	Details
A	VAL713-GLY723

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	Active site: {"description":"Phosphocysteine intermediate"}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	Binding site: {}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	7
Details	Binding site: {"evidences":[{"evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Modified residue: {"description":"N-acetylmethionine","evidences":[{"source":"PubMed","id":"2546149","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	Modified residue: {"description":"Phosphotyrosine","evidences":[{"source":"PubMed","id":"15592455","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	1
Details	Modified residue: {"description":"Phosphoserine; by PKB/AKT1, CLK1 and CLK2","evidences":[{"source":"PubMed","id":"10480872","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11579209","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	1
Details	Modified residue: {"description":"Phosphotyrosine; by EGFR","evidences":[{"source":"PubMed","id":"9355745","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI8
Number of Residues	1
Details	Modified residue: {"description":"S-nitrosocysteine; in reversibly inhibited form","evidences":[{"source":"PubMed","id":"22169477","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI9
Number of Residues	2
Details	Modified residue: {"description":"Phosphoserine; by CLK1 and CLK2","evidences":[{"source":"PubMed","id":"10480872","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI10
Number of Residues	2
Details	Cross-link: {"description":"N,N-(cysteine-1,S-diyl)serine (Cys-Ser); in inhibited form","evidences":[{"source":"PubMed","id":"12802338","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12802339","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	3
Details	Annotated By Reference To The Literature 1d5r

Chain	Residue	Details
A	ARG721
A	CYS715
A	ASP681

---

site_id	CSA2
Number of Residues	4
Details	Annotated By Reference To The Literature 1d5r

Chain	Residue	Details
A	ARG721
A	SER722
A	CYS715
A	ASP681

---

site_id	MCSA1
Number of Residues	5
Details	M-CSA 469

Chain	Residue	Details
A	ASP681	proton shuttle (general acid/base)
A	CYS715	covalent catalysis
A	ARG721	activator, electrostatic stabiliser
A	SER722	activator, electrostatic stabiliser
A	GLN762	steric role

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