4ZJI

PAK1 in complex with 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine

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
B	0004672	molecular_function	protein kinase activity
B	0005524	molecular_function	ATP binding
B	0006468	biological_process	protein phosphorylation
C	0004672	molecular_function	protein kinase activity
C	0005524	molecular_function	ATP binding
C	0006468	biological_process	protein phosphorylation
D	0004672	molecular_function	protein kinase activity
D	0005524	molecular_function	ATP binding
D	0006468	biological_process	protein phosphorylation

Functional Information from PDB Data

site_id	AC1
Number of Residues	15
Details	binding site for residue 4OQ A 601

Chain	Residue
A	GLU315
A	HIS387
A	LEU405
A	THR406
A	ASP407
A	ALA412
A	HOH724
A	VAL318
A	MET319
A	ASN322
A	ILE327
A	VAL328
A	PHE379
A	LEU380
A	ASN383

---

site_id	AC2
Number of Residues	14
Details	binding site for residue 4OQ B 601

Chain	Residue
B	GLU315
B	VAL318
B	MET319
B	ASN322
B	ILE327
B	VAL328
B	PHE379
B	LEU380
B	ASN383
B	HIS387
B	LEU405
B	THR406
B	ASP407
B	ALA412

---

site_id	AC3
Number of Residues	14
Details	binding site for residue 4OQ C 601

Chain	Residue
C	GLU315
C	VAL318
C	MET319
C	ASN322
C	ILE327
C	VAL328
C	LEU380
C	ASN383
C	HIS387
C	LEU405
C	THR406
C	ASP407
C	ALA412
C	HOH754

---

site_id	AC4
Number of Residues	6
Details	binding site for residue MG C 602

Chain	Residue
C	GLU461
C	HOH701
C	HOH725
C	HOH778
C	HOH779
C	HOH807

---

site_id	AC5
Number of Residues	12
Details	binding site for residue 4OQ D 601

Chain	Residue
D	GLU315
D	VAL318
D	ASN322
D	ILE327
D	VAL328
D	ASN383
D	HIS387
D	LEU405
D	THR406
D	ASP407
D	ALA412
D	HOH734

---

site_id	AC6
Number of Residues	6
Details	binding site for residue MG D 602

Chain	Residue
D	GLU461
D	HOH701
D	HOH735
D	HOH764
D	HOH768
D	HOH806

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	ILE276-LYS299

---

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

Chain	Residue	Details
A	VAL385-LEU397

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	ACT_SITE: Proton acceptor => ECO:0000269|PubMed:22153498

Chain	Residue	Details
A	ASP389
B	ASP389
C	ASP389
D	ASP389

---

site_id	SWS_FT_FI2
Number of Residues	12
Details	BINDING: BINDING => ECO:0000269|PubMed:22153498

Chain	Residue	Details
A	ILE276
D	ILE276
D	LYS299
D	GLU345
A	LYS299
A	GLU345
B	ILE276
B	LYS299
B	GLU345
C	ILE276
C	LYS299
C	GLU345

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	MOD_RES: Phosphotyrosine; by JAK2 => ECO:0000269|PubMed:17726028, ECO:0000269|PubMed:17989089

Chain	Residue	Details
A	TYR285
B	TYR285
C	TYR285
D	TYR285

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	MOD_RES: Phosphothreonine; by autocatalysis, BRSK2 and PDPK1 => ECO:0000269|PubMed:10551809, ECO:0000269|PubMed:10995762, ECO:0000269|PubMed:22153498, ECO:0000269|PubMed:22669945

Chain	Residue	Details
A	THR423
B	THR423
C	THR423
D	THR423

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