4PL5

Crystal structure of murine IRE1 in complex with OICR573 inhibitor

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004521	molecular_function	RNA endonuclease activity
A	0004540	molecular_function	RNA nuclease activity
A	0004672	molecular_function	protein kinase activity
A	0004674	molecular_function	protein serine/threonine kinase activity
A	0005524	molecular_function	ATP binding
A	0006397	biological_process	mRNA processing
A	0006468	biological_process	protein phosphorylation
A	0030968	biological_process	endoplasmic reticulum unfolded protein response
B	0004521	molecular_function	RNA endonuclease activity
B	0004540	molecular_function	RNA nuclease activity
B	0004672	molecular_function	protein kinase activity
B	0004674	molecular_function	protein serine/threonine kinase activity
B	0005524	molecular_function	ATP binding
B	0006397	biological_process	mRNA processing
B	0006468	biological_process	protein phosphorylation
B	0030968	biological_process	endoplasmic reticulum unfolded protein response
C	0004521	molecular_function	RNA endonuclease activity
C	0004540	molecular_function	RNA nuclease activity
C	0004672	molecular_function	protein kinase activity
C	0004674	molecular_function	protein serine/threonine kinase activity
C	0005524	molecular_function	ATP binding
C	0006397	biological_process	mRNA processing
C	0006468	biological_process	protein phosphorylation
C	0030968	biological_process	endoplasmic reticulum unfolded protein response
D	0004521	molecular_function	RNA endonuclease activity
D	0004540	molecular_function	RNA nuclease activity
D	0004672	molecular_function	protein kinase activity
D	0004674	molecular_function	protein serine/threonine kinase activity
D	0005524	molecular_function	ATP binding
D	0006397	biological_process	mRNA processing
D	0006468	biological_process	protein phosphorylation
D	0030968	biological_process	endoplasmic reticulum unfolded protein response

Functional Information from PDB Data

site_id	AC1
Number of Residues	12
Details	binding site for residue ADP B 1001

Chain	Residue
B	HIS579
B	LEU695
B	ASP711
B	MG1002
B	GLY580
B	ALA581
B	VAL586
B	LYS599
B	GLU643
B	CYS645
B	HIS692
B	ASN693

---

site_id	AC2
Number of Residues	4
Details	binding site for residue MG B 1002

Chain	Residue
B	HIS692
B	ASN693
B	ASP711
B	ADP1001

---

site_id	AC3
Number of Residues	13
Details	binding site for residue ADP A 1002

Chain	Residue
A	GLY578
A	GLY580
A	THR584
A	ALA597
A	LYS599
A	ILE642
A	CYS645
A	THR648
A	HIS692
A	ASN693
A	LEU695
A	ASP711
A	MG1003

---

site_id	AC4
Number of Residues	4
Details	binding site for residue MG A 1003

Chain	Residue
A	HIS692
A	ASN693
A	ASP711
A	ADP1002

---

site_id	AC5
Number of Residues	8
Details	binding site for residue PEU A 1004

Chain	Residue
A	TYR772
A	HIS773
A	GLY776
A	LYS777
A	SER778
A	ARG781
A	31L1001
C	LEU787

---

site_id	AC6
Number of Residues	13
Details	binding site for residue ADP C 1001

Chain	Residue
C	LEU577
C	HIS579
C	GLY580
C	VAL586
C	ALA597
C	LYS599
C	GLU643
C	CYS645
C	LYS690
C	HIS692
C	ASN693
C	LEU695
C	MG1002

---

site_id	AC7
Number of Residues	3
Details	binding site for residue MG C 1002

Chain	Residue
C	ASN693
C	ASP711
C	ADP1001

---

site_id	AC8
Number of Residues	12
Details	binding site for residue ADP D 1001

Chain	Residue
D	LEU577
D	GLY578
D	HIS579
D	GLY580
D	LYS599
D	GLU643
D	LYS690
D	HIS692
D	ASN693
D	LEU695
D	ASP711
D	MG1002

---

site_id	AC9
Number of Residues	4
Details	binding site for residue MG D 1002

Chain	Residue
D	HIS692
D	ASN693
D	ASP711
D	ADP1001

---

site_id	AD1
Number of Residues	13
Details	binding site for Di-peptide 31L A 1001 and LYS A 907

Chain	Residue
A	GLN655
A	TYR772
A	PHE889
A	TYR892
A	ALA903
A	MET904
A	ARG905
A	ASN906
A	LYS908
A	HIS909
A	HIS910
A	TYR911
A	PEU1004

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
B	ILE684-LEU696

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	512
Details	Domain: {"description":"KEN","evidences":[{"source":"PROSITE-ProRule","id":"PRU00725","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	Region: {"description":"Interacts with hydroxy-aryl-aldehyde inhibitors","evidences":[{"source":"PubMed","id":"25164867","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	Active site: {"description":"Proton acceptor; for protein kinase activity","evidences":[{"source":"UniProtKB","id":"P32361","evidenceCode":"ECO:0000250"},{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"},{"source":"PROSITE-ProRule","id":"PRU10027","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	32
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"25164867","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4PL5","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"25164867","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4PL3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PL4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PL5","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	24
Details	Binding site: {"evidences":[{"source":"PubMed","id":"25164867","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4PL3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PL4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PL5","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	4
Details	Site: {"description":"Interacts with hydroxy-aryl-aldehyde inhibitors","evidences":[{"source":"PubMed","id":"25164867","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---