4C4I

Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004672	molecular_function	protein kinase activity
A	0005524	molecular_function	ATP binding
A	0006468	biological_process	protein phosphorylation

Functional Information from PDB Data

site_id	AC1
Number of Residues	15
Details	BINDING SITE FOR RESIDUE X20 A 1795

Chain	Residue
A	ILE531
A	GLY605
A	ILE607
A	ASP608
A	SER611
A	LEU654
A	ILE663
A	VAL539
A	GLN541
A	ALA551
A	LYS553
A	ILE586
A	MET602
A	GLU603
A	CYS604

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site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE 7PE A 1796

Chain	Residue
A	SER537
A	LYS553
A	VAL555
A	TYR568
A	MET600

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Functional Information from PROSITE/UniProt

site_id	PS00107
Number of Residues	23
Details	PROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. IGSGGSSKVFqVlnekkqi...........YAIK

Chain	Residue	Details
A	ILE531-LYS553

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site_id	PS00108
Number of Residues	13
Details	PROTEIN_KINASE_ST Serine/Threonine protein kinases active-site signature. IvHsDLKpaNFLI

Chain	Residue	Details
A	ILE643-ILE655

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	ACT_SITE: Proton acceptor => ECO:0000255|PROSITE-ProRule:PRU00159, ECO:0000255|PROSITE-ProRule:PRU10027

Chain	Residue	Details
A	ASP647

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site_id	SWS_FT_FI2
Number of Residues	2
Details	BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU00159

Chain	Residue	Details
A	ILE531
A	LYS553

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