5JVZ

Crystal structure of flurbiprofen bound to S121P murine COX-2 mutant

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0001516	biological_process	prostaglandin biosynthetic process
A	0004601	molecular_function	peroxidase activity
A	0004666	molecular_function	prostaglandin-endoperoxide synthase activity
A	0005515	molecular_function	protein binding
A	0005634	cellular_component	nucleus
A	0005637	cellular_component	nuclear inner membrane
A	0005640	cellular_component	nuclear outer membrane
A	0005737	cellular_component	cytoplasm
A	0005783	cellular_component	endoplasmic reticulum
A	0005788	cellular_component	endoplasmic reticulum lumen
A	0005789	cellular_component	endoplasmic reticulum membrane
A	0005829	cellular_component	cytosol
A	0006629	biological_process	lipid metabolic process
A	0006631	biological_process	fatty acid metabolic process
A	0006633	biological_process	fatty acid biosynthetic process
A	0006693	biological_process	prostaglandin metabolic process
A	0006979	biological_process	response to oxidative stress
A	0007566	biological_process	embryo implantation
A	0008015	biological_process	blood circulation
A	0008217	biological_process	regulation of blood pressure
A	0009624	biological_process	response to nematode
A	0010269	biological_process	response to selenium ion
A	0016020	cellular_component	membrane
A	0016491	molecular_function	oxidoreductase activity
A	0016702	molecular_function	oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
A	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
A	0019371	biological_process	cyclooxygenase pathway
A	0019899	molecular_function	enzyme binding
A	0020037	molecular_function	heme binding
A	0030216	biological_process	keratinocyte differentiation
A	0030282	biological_process	bone mineralization
A	0031394	biological_process	positive regulation of prostaglandin biosynthetic process
A	0031622	biological_process	positive regulation of fever generation
A	0032310	biological_process	prostaglandin secretion
A	0042127	biological_process	regulation of cell population proliferation
A	0042803	molecular_function	protein homodimerization activity
A	0043005	cellular_component	neuron projection
A	0043066	biological_process	negative regulation of apoptotic process
A	0043231	cellular_component	intracellular membrane-bounded organelle
A	0046457	biological_process	prostanoid biosynthetic process
A	0046697	biological_process	decidualization
A	0046872	molecular_function	metal ion binding
A	0050873	biological_process	brown fat cell differentiation
A	0051213	molecular_function	dioxygenase activity
A	0071456	biological_process	cellular response to hypoxia
A	0071471	biological_process	cellular response to non-ionic osmotic stress
A	0071498	biological_process	cellular response to fluid shear stress
A	0090336	biological_process	positive regulation of brown fat cell differentiation
A	0098869	biological_process	cellular oxidant detoxification
A	0150077	biological_process	regulation of neuroinflammatory response
A	1902219	biological_process	negative regulation of intrinsic apoptotic signaling pathway in response to osmotic stress
B	0001516	biological_process	prostaglandin biosynthetic process
B	0004601	molecular_function	peroxidase activity
B	0004666	molecular_function	prostaglandin-endoperoxide synthase activity
B	0005515	molecular_function	protein binding
B	0005634	cellular_component	nucleus
B	0005637	cellular_component	nuclear inner membrane
B	0005640	cellular_component	nuclear outer membrane
B	0005737	cellular_component	cytoplasm
B	0005783	cellular_component	endoplasmic reticulum
B	0005788	cellular_component	endoplasmic reticulum lumen
B	0005789	cellular_component	endoplasmic reticulum membrane
B	0005829	cellular_component	cytosol
B	0006629	biological_process	lipid metabolic process
B	0006631	biological_process	fatty acid metabolic process
B	0006633	biological_process	fatty acid biosynthetic process
B	0006693	biological_process	prostaglandin metabolic process
B	0006979	biological_process	response to oxidative stress
B	0007566	biological_process	embryo implantation
B	0008015	biological_process	blood circulation
B	0008217	biological_process	regulation of blood pressure
B	0009624	biological_process	response to nematode
B	0010269	biological_process	response to selenium ion
B	0016020	cellular_component	membrane
B	0016491	molecular_function	oxidoreductase activity
B	0016702	molecular_function	oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
B	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
B	0019371	biological_process	cyclooxygenase pathway
B	0019899	molecular_function	enzyme binding
B	0020037	molecular_function	heme binding
B	0030216	biological_process	keratinocyte differentiation
B	0030282	biological_process	bone mineralization
B	0031394	biological_process	positive regulation of prostaglandin biosynthetic process
B	0031622	biological_process	positive regulation of fever generation
B	0032310	biological_process	prostaglandin secretion
B	0042127	biological_process	regulation of cell population proliferation
B	0042803	molecular_function	protein homodimerization activity
B	0043005	cellular_component	neuron projection
B	0043066	biological_process	negative regulation of apoptotic process
B	0043231	cellular_component	intracellular membrane-bounded organelle
B	0046457	biological_process	prostanoid biosynthetic process
B	0046697	biological_process	decidualization
B	0046872	molecular_function	metal ion binding
B	0050873	biological_process	brown fat cell differentiation
B	0051213	molecular_function	dioxygenase activity
B	0071456	biological_process	cellular response to hypoxia
B	0071471	biological_process	cellular response to non-ionic osmotic stress
B	0071498	biological_process	cellular response to fluid shear stress
B	0090336	biological_process	positive regulation of brown fat cell differentiation
B	0098869	biological_process	cellular oxidant detoxification
B	0150077	biological_process	regulation of neuroinflammatory response
B	1902219	biological_process	negative regulation of intrinsic apoptotic signaling pathway in response to osmotic stress

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PROSITE-ProRule","id":"PRU00298","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"20463020","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	2
Details	Active site: {"description":"For cyclooxygenase activity","evidences":[{"source":"PubMed","id":"20463020","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"20463020","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"3KRK","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	2
Details	Binding site: {"description":"axial binding residue","evidences":[{"source":"PubMed","id":"12925531","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20463020","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20810665","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21489986","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8967954","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1CX2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1PXX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3LN0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3LN1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3MQE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NTB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NTG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3PGH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4COX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4FM5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4M10","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4M11","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PH9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5COX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6COX","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	2
Details	Site: {"description":"Aspirin-acetylated serine"}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	2
Details	Modified residue: {"description":"S-nitrosocysteine","evidences":[{"source":"UniProtKB","id":"P35354","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	2
Details	Modified residue: {"description":"O-acetylserine; by SPHK1","evidences":[{"source":"PubMed","id":"29662056","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI8
Number of Residues	2
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","featureId":"CAR_000222","evidences":[{"source":"PubMed","id":"10811226","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12925531","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20463020","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20810665","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21467029","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21489986","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8349699","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8967954","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1CVU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1CX2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DDX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1PXX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3HS5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3HS6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3HS7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3KRK","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3LN0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3LN1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3MDL","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3MQE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NT1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NTB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3PGH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3QH0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3QMO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3TZI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4COX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4E1G","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4M10","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4M11","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4OTJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4OTY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PH9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RRW","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RRX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RRY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RRZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RS0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RUT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4Z0L","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5COX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5FDQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5JVY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5JVZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5JW1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6COX","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI9
Number of Residues	2
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","featureId":"CAR_000223","evidences":[{"source":"PubMed","id":"10811226","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12925531","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20463020","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20810665","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21467029","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21489986","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8349699","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8967954","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1CVU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1CX2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DDX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1PXX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3HS5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3HS6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3HS7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3KRK","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3LN0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3LN1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3MDL","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3MQE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NT1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NTB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NTG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3OLT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3OLU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3PGH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3QH0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3QMO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3TZI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4COX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4E1G","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4FM5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4M10","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4M11","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4OTJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4OTY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PH9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RRW","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RRX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RRY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RRZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RS0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RUT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4Z0L","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5COX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5FDQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5JVY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5JVZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5JW1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6COX","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI10
Number of Residues	2
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","featureId":"CAR_000224","evidences":[{"source":"PubMed","id":"10811226","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12925531","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20463020","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20810665","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21467029","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21489986","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8349699","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8967954","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1CVU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1CX2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DDX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1PXX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3HS5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3HS6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3HS7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3KRK","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3LN0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3LN1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3MDL","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3MQE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NT1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NTB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NTG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3OLT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3OLU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3PGH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3QH0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3QMO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3TZI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4COX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4E1G","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4M10","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4M11","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4OTJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4OTY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PH9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RRW","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RRX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RRY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RRZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RS0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RUT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4Z0L","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5COX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5FDQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5JVY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5JVZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5JW1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6COX","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	7
Details	M-CSA 37

Chain	Residue	Details
A	GLN204	electrostatic stabiliser, hydrogen bond donor
A	HIS208	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	LEU385	steric role
A	TYR386	hydrogen bond acceptor, hydrogen bond donor, hydrogen radical acceptor, hydrogen radical donor, radical stabiliser
A	HIS389	metal ligand
A	GLY527	steric role
A	SER531	electrostatic stabiliser

---

site_id	MCSA2
Number of Residues	7
Details	M-CSA 37

Chain	Residue	Details
B	GLN204	electrostatic stabiliser, hydrogen bond donor
B	HIS208	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
B	LEU385	steric role
B	TYR386	hydrogen bond acceptor, hydrogen bond donor, hydrogen radical acceptor, hydrogen radical donor, radical stabiliser
B	HIS389	metal ligand
B	GLY527	steric role
B	SER531	electrostatic stabiliser

---