5QFX

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000953b

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 JO4 A 401

Chain	Residue
A	GLN123
A	GLN127
A	THR177
A	HOH546
A	HOH549
A	HOH619

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site_id	AC2
Number of Residues	7
Details	binding site for residue TRS A 402

Chain	Residue
A	GLU129
A	GLU130
A	HOH504
A	HOH592
A	HIS54
A	LYS73
A	LYS128

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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	VAL213-GLY223

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	ACT_SITE: Phosphocysteine intermediate

Chain	Residue	Details
A	CYS215

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site_id	SWS_FT_FI2
Number of Residues	1
Details	BINDING:

Chain	Residue	Details
A	ASP181

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site_id	SWS_FT_FI3
Number of Residues	2
Details	BINDING: BINDING => ECO:0000250

Chain	Residue	Details
A	CYS215
A	GLN262

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site_id	SWS_FT_FI4
Number of Residues	1
Details	MOD_RES: N-acetylmethionine => ECO:0000269|PubMed:2546149

Chain	Residue	Details
A	MET1

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site_id	SWS_FT_FI5
Number of Residues	1
Details	MOD_RES: Phosphotyrosine => ECO:0007744|PubMed:15592455

Chain	Residue	Details
A	TYR20

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site_id	SWS_FT_FI6
Number of Residues	1
Details	MOD_RES: Phosphoserine; by PKB/AKT1, CLK1 and CLK2 => ECO:0000269|PubMed:10480872, ECO:0000269|PubMed:11579209, ECO:0007744|PubMed:23186163

Chain	Residue	Details
A	SER50

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site_id	SWS_FT_FI7
Number of Residues	1
Details	MOD_RES: Phosphotyrosine; by EGFR => ECO:0000269|PubMed:9355745

Chain	Residue	Details
A	TYR66

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site_id	SWS_FT_FI8
Number of Residues	1
Details	MOD_RES: S-nitrosocysteine; in reversibly inhibited form => ECO:0000269|PubMed:22169477

Chain	Residue	Details
A	CYS215

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site_id	SWS_FT_FI9
Number of Residues	2
Details	MOD_RES: Phosphoserine; by CLK1 and CLK2 => ECO:0000269|PubMed:10480872

Chain	Residue	Details
A	SER242
A	SER243

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site_id	SWS_FT_FI10
Number of Residues	2
Details	CROSSLNK: N,N-(cysteine-1,S-diyl)serine (Cys-Ser); in inhibited form => ECO:0000269|PubMed:12802338, ECO:0000269|PubMed:12802339

Chain	Residue	Details
A	CYS215
A	SER216

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	5
Details	M-CSA 469

Chain	Residue	Details
A	ASP181	proton shuttle (general acid/base)
A	CYS215	covalent catalysis
A	ARG221	activator, electrostatic stabiliser
A	SER222	activator, electrostatic stabiliser
A	GLN262	steric role

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