3MQE

Structure of SC-75416 bound at the COX-2 active site

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
C	0001516	biological_process	prostaglandin biosynthetic process
C	0004601	molecular_function	peroxidase activity
C	0004666	molecular_function	prostaglandin-endoperoxide synthase activity
C	0005515	molecular_function	protein binding
C	0005634	cellular_component	nucleus
C	0005637	cellular_component	nuclear inner membrane
C	0005640	cellular_component	nuclear outer membrane
C	0005737	cellular_component	cytoplasm
C	0005783	cellular_component	endoplasmic reticulum
C	0005788	cellular_component	endoplasmic reticulum lumen
C	0005789	cellular_component	endoplasmic reticulum membrane
C	0005829	cellular_component	cytosol
C	0006629	biological_process	lipid metabolic process
C	0006631	biological_process	fatty acid metabolic process
C	0006633	biological_process	fatty acid biosynthetic process
C	0006693	biological_process	prostaglandin metabolic process
C	0006979	biological_process	response to oxidative stress
C	0007566	biological_process	embryo implantation
C	0008015	biological_process	blood circulation
C	0008217	biological_process	regulation of blood pressure
C	0009624	biological_process	response to nematode
C	0010269	biological_process	response to selenium ion
C	0016020	cellular_component	membrane
C	0016491	molecular_function	oxidoreductase activity
C	0016702	molecular_function	oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
C	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
C	0019371	biological_process	cyclooxygenase pathway
C	0019899	molecular_function	enzyme binding
C	0020037	molecular_function	heme binding
C	0030216	biological_process	keratinocyte differentiation
C	0030282	biological_process	bone mineralization
C	0031394	biological_process	positive regulation of prostaglandin biosynthetic process
C	0031622	biological_process	positive regulation of fever generation
C	0032310	biological_process	prostaglandin secretion
C	0042127	biological_process	regulation of cell population proliferation
C	0042803	molecular_function	protein homodimerization activity
C	0043005	cellular_component	neuron projection
C	0043066	biological_process	negative regulation of apoptotic process
C	0043231	cellular_component	intracellular membrane-bounded organelle
C	0046457	biological_process	prostanoid biosynthetic process
C	0046697	biological_process	decidualization
C	0046872	molecular_function	metal ion binding
C	0050873	biological_process	brown fat cell differentiation
C	0051213	molecular_function	dioxygenase activity
C	0071456	biological_process	cellular response to hypoxia
C	0071471	biological_process	cellular response to non-ionic osmotic stress
C	0071498	biological_process	cellular response to fluid shear stress
C	0090336	biological_process	positive regulation of brown fat cell differentiation
C	0098869	biological_process	cellular oxidant detoxification
C	0150077	biological_process	regulation of neuroinflammatory response
C	1902219	biological_process	negative regulation of intrinsic apoptotic signaling pathway in response to osmotic stress
D	0001516	biological_process	prostaglandin biosynthetic process
D	0004601	molecular_function	peroxidase activity
D	0004666	molecular_function	prostaglandin-endoperoxide synthase activity
D	0005515	molecular_function	protein binding
D	0005634	cellular_component	nucleus
D	0005637	cellular_component	nuclear inner membrane
D	0005640	cellular_component	nuclear outer membrane
D	0005737	cellular_component	cytoplasm
D	0005783	cellular_component	endoplasmic reticulum
D	0005788	cellular_component	endoplasmic reticulum lumen
D	0005789	cellular_component	endoplasmic reticulum membrane
D	0005829	cellular_component	cytosol
D	0006629	biological_process	lipid metabolic process
D	0006631	biological_process	fatty acid metabolic process
D	0006633	biological_process	fatty acid biosynthetic process
D	0006693	biological_process	prostaglandin metabolic process
D	0006979	biological_process	response to oxidative stress
D	0007566	biological_process	embryo implantation
D	0008015	biological_process	blood circulation
D	0008217	biological_process	regulation of blood pressure
D	0009624	biological_process	response to nematode
D	0010269	biological_process	response to selenium ion
D	0016020	cellular_component	membrane
D	0016491	molecular_function	oxidoreductase activity
D	0016702	molecular_function	oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
D	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
D	0019371	biological_process	cyclooxygenase pathway
D	0019899	molecular_function	enzyme binding
D	0020037	molecular_function	heme binding
D	0030216	biological_process	keratinocyte differentiation
D	0030282	biological_process	bone mineralization
D	0031394	biological_process	positive regulation of prostaglandin biosynthetic process
D	0031622	biological_process	positive regulation of fever generation
D	0032310	biological_process	prostaglandin secretion
D	0042127	biological_process	regulation of cell population proliferation
D	0042803	molecular_function	protein homodimerization activity
D	0043005	cellular_component	neuron projection
D	0043066	biological_process	negative regulation of apoptotic process
D	0043231	cellular_component	intracellular membrane-bounded organelle
D	0046457	biological_process	prostanoid biosynthetic process
D	0046697	biological_process	decidualization
D	0046872	molecular_function	metal ion binding
D	0050873	biological_process	brown fat cell differentiation
D	0051213	molecular_function	dioxygenase activity
D	0071456	biological_process	cellular response to hypoxia
D	0071471	biological_process	cellular response to non-ionic osmotic stress
D	0071498	biological_process	cellular response to fluid shear stress
D	0090336	biological_process	positive regulation of brown fat cell differentiation
D	0098869	biological_process	cellular oxidant detoxification
D	0150077	biological_process	regulation of neuroinflammatory response
D	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	4
Details	ACT_SITE: Proton acceptor => ECO:0000255|PROSITE-ProRule:PRU00298, ECO:0000269|PubMed:20463020

Chain	Residue	Details
A	HIS193
B	HIS193
C	HIS193
D	HIS193

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	ACT_SITE: For cyclooxygenase activity => ECO:0000269|PubMed:20463020

Chain	Residue	Details
A	TYR371
B	TYR371
C	TYR371
D	TYR371

---

site_id	SWS_FT_FI3
Number of Residues	8
Details	BINDING: BINDING => ECO:0000269|PubMed:20463020, ECO:0007744|PDB:3KRK

Chain	Residue	Details
A	ARG106
A	TYR341
B	ARG106
B	TYR341
C	ARG106
C	TYR341
D	ARG106
D	TYR341

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	BINDING: axial binding residue => ECO:0000269|PubMed:12925531, ECO:0000269|PubMed:20463020, ECO:0000269|PubMed:20810665, ECO:0000269|PubMed:21489986, ECO:0000269|PubMed:8967954, ECO:0007744|PDB:1CX2, ECO:0007744|PDB:1PXX, ECO:0007744|PDB:3LN0, ECO:0007744|PDB:3LN1, ECO:0007744|PDB:3MQE, ECO:0007744|PDB:3NTB, ECO:0007744|PDB:3NTG, ECO:0007744|PDB:3PGH, ECO:0007744|PDB:4COX, ECO:0007744|PDB:4FM5, ECO:0007744|PDB:4M10, ECO:0007744|PDB:4M11, ECO:0007744|PDB:4PH9, ECO:0007744|PDB:5COX, ECO:0007744|PDB:6COX

Chain	Residue	Details
A	HIS374
B	HIS374
C	HIS374
D	HIS374

---

site_id	SWS_FT_FI5
Number of Residues	4
Details	SITE: Aspirin-acetylated serine

Chain	Residue	Details
A	SER516
B	SER516
C	SER516
D	SER516

---

site_id	SWS_FT_FI6
Number of Residues	4
Details	SITE: Not glycosylated => ECO:0000269|PubMed:8349699

Chain	Residue	Details
A	ASN592
B	ASN592
C	ASN592
D	ASN592

---

site_id	SWS_FT_FI7
Number of Residues	4
Details	MOD_RES: S-nitrosocysteine => ECO:0000250|UniProtKB:P35354

Chain	Residue	Details
A	CYS526
B	CYS526
C	CYS526
D	CYS526

---

site_id	SWS_FT_FI8
Number of Residues	4
Details	MOD_RES: O-acetylserine; by SPHK1 => ECO:0000269|PubMed:29662056

Chain	Residue	Details
A	SER565
B	SER565
C	SER565
D	SER565

---

site_id	SWS_FT_FI9
Number of Residues	4
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:10811226, ECO:0000269|PubMed:12925531, ECO:0000269|PubMed:20463020, ECO:0000269|PubMed:20810665, ECO:0000269|PubMed:21467029, ECO:0000269|PubMed:21489986, ECO:0000269|PubMed:8349699, ECO:0000269|PubMed:8967954, ECO:0007744|PDB:1CVU, ECO:0007744|PDB:1CX2, ECO:0007744|PDB:1DDX, ECO:0007744|PDB:1PXX, ECO:0007744|PDB:3HS5, ECO:0007744|PDB:3HS6, ECO:0007744|PDB:3HS7, ECO:0007744|PDB:3KRK, ECO:0007744|PDB:3LN0, ECO:0007744|PDB:3LN1, ECO:0007744|PDB:3MDL, ECO:0007744|PDB:3MQE, ECO:0007744|PDB:3NT1, ECO:0007744|PDB:3NTB, ECO:0007744|PDB:3PGH, ECO:0007744|PDB:3QH0, ECO:0007744|PDB:3QMO, ECO:0007744|PDB:3TZI, ECO:0007744|PDB:4COX, ECO:0007744|PDB:4E1G, ECO:0007744|PDB:4M10, ECO:0007744|PDB:4M11, ECO:0007744|PDB:4OTJ, ECO:0007744|PDB:4OTY, ECO:0007744|PDB:4PH9, ECO:0007744|PDB:4RRW, ECO:0007744|PDB:4RRX, ECO:0007744|PDB:4RRY, ECO:0007744|PDB:4RRZ, ECO:0007744|PDB:4RS0, ECO:0007744|PDB:4RUT, ECO:0007744|PDB:4Z0L, ECO:0007744|PDB:5COX, ECO:0007744|PDB:5FDQ, ECO:0007744|PDB:5JVY, ECO:0007744|PDB:5JVZ, ECO:0007744|PDB:5JW1, ECO:0007744|PDB:6COX

Chain	Residue	Details
A	ASN53
B	ASN53
C	ASN53
D	ASN53

---

site_id	SWS_FT_FI10
Number of Residues	4
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:10811226, ECO:0000269|PubMed:12925531, ECO:0000269|PubMed:20463020, ECO:0000269|PubMed:20810665, ECO:0000269|PubMed:21467029, ECO:0000269|PubMed:21489986, ECO:0000269|PubMed:8349699, ECO:0000269|PubMed:8967954, ECO:0007744|PDB:1CVU, ECO:0007744|PDB:1CX2, ECO:0007744|PDB:1DDX, ECO:0007744|PDB:1PXX, ECO:0007744|PDB:3HS5, ECO:0007744|PDB:3HS6, ECO:0007744|PDB:3HS7, ECO:0007744|PDB:3KRK, ECO:0007744|PDB:3LN0, ECO:0007744|PDB:3LN1, ECO:0007744|PDB:3MDL, ECO:0007744|PDB:3MQE, ECO:0007744|PDB:3NT1, ECO:0007744|PDB:3NTB, ECO:0007744|PDB:3NTG, ECO:0007744|PDB:3OLT, ECO:0007744|PDB:3OLU, ECO:0007744|PDB:3PGH, ECO:0007744|PDB:3QH0, ECO:0007744|PDB:3QMO, ECO:0007744|PDB:3TZI, ECO:0007744|PDB:4COX, ECO:0007744|PDB:4E1G, ECO:0007744|PDB:4FM5, ECO:0007744|PDB:4M10, ECO:0007744|PDB:4M11, ECO:0007744|PDB:4OTJ, ECO:0007744|PDB:4OTY, ECO:0007744|PDB:4PH9, ECO:0007744|PDB:4RRW, ECO:0007744|PDB:4RRX, ECO:0007744|PDB:4RRY, ECO:0007744|PDB:4RRZ, ECO:0007744|PDB:4RS0, ECO:0007744|PDB:4RUT, ECO:0007744|PDB:4Z0L, ECO:0007744|PDB:5COX, ECO:0007744|PDB:5FDQ, ECO:0007744|PDB:5JVY, ECO:0007744|PDB:5JVZ, ECO:0007744|PDB:5JW1, ECO:0007744|PDB:6COX

Chain	Residue	Details
A	ASN130
B	ASN130
C	ASN130
D	ASN130

---

site_id	SWS_FT_FI11
Number of Residues	4
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:10811226, ECO:0000269|PubMed:12925531, ECO:0000269|PubMed:20463020, ECO:0000269|PubMed:20810665, ECO:0000269|PubMed:21467029, ECO:0000269|PubMed:21489986, ECO:0000269|PubMed:8349699, ECO:0000269|PubMed:8967954, ECO:0007744|PDB:1CVU, ECO:0007744|PDB:1CX2, ECO:0007744|PDB:1DDX, ECO:0007744|PDB:1PXX, ECO:0007744|PDB:3HS5, ECO:0007744|PDB:3HS6, ECO:0007744|PDB:3HS7, ECO:0007744|PDB:3KRK, ECO:0007744|PDB:3LN0, ECO:0007744|PDB:3LN1, ECO:0007744|PDB:3MDL, ECO:0007744|PDB:3MQE, ECO:0007744|PDB:3NT1, ECO:0007744|PDB:3NTB, ECO:0007744|PDB:3NTG, ECO:0007744|PDB:3OLT, ECO:0007744|PDB:3OLU, ECO:0007744|PDB:3PGH, ECO:0007744|PDB:3QH0, ECO:0007744|PDB:3QMO, ECO:0007744|PDB:3TZI, ECO:0007744|PDB:4COX, ECO:0007744|PDB:4E1G, ECO:0007744|PDB:4M10, ECO:0007744|PDB:4M11, ECO:0007744|PDB:4OTJ, ECO:0007744|PDB:4OTY, ECO:0007744|PDB:4PH9, ECO:0007744|PDB:4RRW, ECO:0007744|PDB:4RRX, ECO:0007744|PDB:4RRY, ECO:0007744|PDB:4RRZ, ECO:0007744|PDB:4RS0, ECO:0007744|PDB:4RUT, ECO:0007744|PDB:4Z0L, ECO:0007744|PDB:5COX, ECO:0007744|PDB:5FDQ, ECO:0007744|PDB:5JVY, ECO:0007744|PDB:5JVZ, ECO:0007744|PDB:5JW1, ECO:0007744|PDB:6COX

Chain	Residue	Details
A	ASN396
B	ASN396
C	ASN396
D	ASN396

---

site_id	SWS_FT_FI12
Number of Residues	4
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:20463020, ECO:0000269|PubMed:8349699

Chain	Residue	Details
A	ASN580
B	ASN580
C	ASN580
D	ASN580

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	7
Details	M-CSA 37

Chain	Residue	Details
A	GLN189	electrostatic stabiliser, hydrogen bond donor
A	HIS193	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	LEU370	steric role
A	TYR371	hydrogen bond acceptor, hydrogen bond donor, hydrogen radical acceptor, hydrogen radical donor, radical stabiliser
A	HIS374	metal ligand
A	GLY512	steric role
A	SER516	electrostatic stabiliser

---

site_id	MCSA2
Number of Residues	7
Details	M-CSA 37

Chain	Residue	Details
B	GLN189	electrostatic stabiliser, hydrogen bond donor
B	HIS193	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
B	LEU370	steric role
B	TYR371	hydrogen bond acceptor, hydrogen bond donor, hydrogen radical acceptor, hydrogen radical donor, radical stabiliser
B	HIS374	metal ligand
B	GLY512	steric role
B	SER516	electrostatic stabiliser

---

site_id	MCSA3
Number of Residues	7
Details	M-CSA 37

Chain	Residue	Details
C	GLN189	electrostatic stabiliser, hydrogen bond donor
C	HIS193	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
C	LEU370	steric role
C	TYR371	hydrogen bond acceptor, hydrogen bond donor, hydrogen radical acceptor, hydrogen radical donor, radical stabiliser
C	HIS374	metal ligand
C	GLY512	steric role
C	SER516	electrostatic stabiliser

---

site_id	MCSA4
Number of Residues	7
Details	M-CSA 37

Chain	Residue	Details
D	GLN189	electrostatic stabiliser, hydrogen bond donor
D	HIS193	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
D	LEU370	steric role
D	TYR371	hydrogen bond acceptor, hydrogen bond donor, hydrogen radical acceptor, hydrogen radical donor, radical stabiliser
D	HIS374	metal ligand
D	GLY512	steric role
D	SER516	electrostatic stabiliser

---