5QE8

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000127a

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	5
Details	binding site for residue JHJ A 401

Chain	Residue
A	GLN123
A	LYS131
A	GLU132
A	MET133
A	JHJ402

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site_id	AC2
Number of Residues	6
Details	binding site for residue JHJ A 402

Chain	Residue
A	JHJ401
A	JHJ403
A	VAL92
A	GLU132
A	MET133
A	ILE134

---

site_id	AC3
Number of Residues	6
Details	binding site for residue JHJ A 403

Chain	Residue
A	PRO89
A	ILE134
A	GLU136
A	LYS239
A	JHJ402
A	HOH503

---

site_id	AC4
Number of Residues	6
Details	binding site for residue TRS A 404

Chain	Residue
A	HIS54
A	LYS128
A	GLU130
A	HOH502
A	HOH530
A	HOH584

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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

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	BINDING:

Chain	Residue	Details
A	ASP181

---

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

Chain	Residue	Details
A	CYS215
A	GLN262

---

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

Chain	Residue	Details
A	MET1

---

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

---

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

Chain	Residue	Details
A	TYR66

---

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

---

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

---

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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