5HO7

DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004672	molecular_function	protein kinase activity
A	0004674	molecular_function	protein serine/threonine 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	11
Details	binding site for residue 63L A 701

Chain	Residue
A	LEU88
A	LEU212
A	THR222
A	ALA109
A	LYS111
A	VAL143
A	LEU159
A	SER160
A	TYR161
A	ALA162
A	GLU166

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site_id	AC2
Number of Residues	4
Details	binding site for residue SO4 A 702

Chain	Residue
A	LYS76
A	ARG131
A	THR148
A	GLN150

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Functional Information from PROSITE/UniProt

site_id	PS00107
Number of Residues	24
Details	PROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. LGEGSFSTVVlArelatsre..........YAIK

Chain	Residue	Details
A	LEU88-LYS111

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

Chain	Residue	Details
A	ILE201-LEU213

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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	THR255

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site_id	SWS_FT_FI2
Number of Residues	5
Details	BINDING: BINDING => ECO:0000269|PubMed:12169624, ECO:0000269|PubMed:15741170, ECO:0000269|PubMed:22999883

Chain	Residue	Details
A	PHE142
A	TYR161
A	ASN210
A	ASP216
A	TYR273

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site_id	SWS_FT_FI3
Number of Residues	1
Details	BINDING: BINDING => ECO:0000269|PubMed:22999883

Chain	Residue	Details
A	ALA259

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site_id	SWS_FT_FI4
Number of Residues	1
Details	MOD_RES: Phosphotyrosine; by SRC and INSR => ECO:0000269|PubMed:11481331, ECO:0000269|PubMed:14585963, ECO:0000269|PubMed:16314505

Chain	Residue	Details
A	ARG59

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site_id	SWS_FT_FI5
Number of Residues	1
Details	MOD_RES: Phosphoserine => ECO:0000269|PubMed:10455013

Chain	Residue	Details
A	ARG75

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site_id	SWS_FT_FI6
Number of Residues	1
Details	MOD_RES: Phosphoserine; by autocatalysis => ECO:0000269|PubMed:10455013, ECO:0000269|PubMed:11481331, ECO:0000269|PubMed:15772071, ECO:0000269|PubMed:16780920, ECO:0000269|Ref.8

Chain	Residue	Details
A	PHE291

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site_id	SWS_FT_FI7
Number of Residues	1
Details	MOD_RES: N6-acetyllysine => ECO:0000250|UniProtKB:Q9Z2A0

Chain	Residue	Details
A	THR354

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