2XCH

Crystal structure of PDK1 in complex with a pyrazoloquinazoline inhibitor

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	9
Details	BINDING SITE FOR RESIDUE GOL A 1361

Chain	Residue
A	ALA103
A	THR104
A	HIS139
A	SER191
A	TRP347
A	GLU348
A	ASN349
A	LEU350
A	HIS351

---

site_id	AC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL A 1362

Chain	Residue
A	PHE82
A	LYS83
A	PHE84
A	GLU194
A	GLY334
A	LYS337
A	HOH2146

---

site_id	AC3
Number of Residues	9
Details	BINDING SITE FOR RESIDUE GOL A 1363

Chain	Residue
A	ARG106
A	GLU107
A	TYR146
A	SER160
A	TYR161
A	GOL1365
A	SO41369
A	SO41370
A	HOH2048

---

site_id	AC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 1365

Chain	Residue
A	ARG106
A	GLU107
A	HIS351
A	GLN352
A	GOL1363
A	SO41370

---

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 1366

Chain	Residue
A	SER92
A	SER94
A	LYS111
A	ASP223
A	CKG1360
A	HOH2147

---

site_id	AC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL A 1367

Chain	Residue
A	LEU297
A	TYR299
A	PHE301
A	ARG310
A	HOH2148

---

site_id	AC7
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 1368

Chain	Residue
A	LYS76
A	ARG131
A	THR148
A	PHE149
A	GLN150
A	HOH2030
A	HOH2149

---

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 1369

Chain	Residue
A	TYR146
A	SER160
A	GLN220
A	GOL1363
A	SO41373
A	HOH2150

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 1370

Chain	Residue
A	ARG106
A	HIS351
A	GOL1363
A	GOL1365
A	SO41373

---

site_id	BC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1371

Chain	Residue
A	VAL345
A	THR346
A	TRP347
A	GLU348

---

site_id	BC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 A 1372

Chain	Residue
A	ARG75
A	ARG136
A	LYS199

---

site_id	BC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 1373

Chain	Residue
A	LYS144
A	LYS144
A	TYR146
A	TYR146
A	SO41369
A	SO41370

---

site_id	BC4
Number of Residues	15
Details	BINDING SITE FOR RESIDUE CKG A 1360

Chain	Residue
A	LEU88
A	VAL96
A	ALA109
A	LYS111
A	LEU159
A	SER160
A	TYR161
A	ALA162
A	GLY165
A	GLU166
A	GLU209
A	LEU212
A	GOL1366
A	HOH2082
A	HOH2145

---

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

---

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

---

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

---

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

---

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

Chain	Residue	Details
A	ALA259

---

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

---

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

Chain	Residue	Details
A	ARG75

---

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

---

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

Chain	Residue	Details
A	THR354

---