1CVU

CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0001516	biological_process	prostaglandin biosynthetic process
A	0001525	biological_process	angiogenesis
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	0005789	cellular_component	endoplasmic reticulum membrane
A	0005901	cellular_component	caveola
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	0007612	biological_process	learning
A	0007613	biological_process	memory
A	0008217	biological_process	regulation of blood pressure
A	0008284	biological_process	positive regulation of cell population proliferation
A	0008285	biological_process	negative regulation of cell population proliferation
A	0009410	biological_process	response to xenobiotic stimulus
A	0009624	biological_process	response to nematode
A	0009750	biological_process	response to fructose
A	0010033	biological_process	response to organic substance
A	0010042	biological_process	response to manganese ion
A	0010243	biological_process	response to organonitrogen compound
A	0010575	biological_process	positive regulation of vascular endothelial growth factor production
A	0014070	biological_process	response to organic cyclic compound
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	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	0031915	biological_process	positive regulation of synaptic plasticity
A	0032227	biological_process	negative regulation of synaptic transmission, dopaminergic
A	0032310	biological_process	prostaglandin secretion
A	0032355	biological_process	response to estradiol
A	0032496	biological_process	response to lipopolysaccharide
A	0032991	cellular_component	protein-containing complex
A	0033138	biological_process	positive regulation of peptidyl-serine phosphorylation
A	0033280	biological_process	response to vitamin D
A	0034097	biological_process	response to cytokine
A	0034605	biological_process	cellular response to heat
A	0034612	biological_process	response to tumor necrosis factor
A	0035633	biological_process	maintenance of blood-brain barrier
A	0042127	biological_process	regulation of cell population proliferation
A	0042307	biological_process	positive regulation of protein import into nucleus
A	0042633	biological_process	hair cycle
A	0042803	molecular_function	protein homodimerization activity
A	0043005	cellular_component	neuron projection
A	0043065	biological_process	positive regulation of apoptotic process
A	0043066	biological_process	negative regulation of apoptotic process
A	0043154	biological_process	negative regulation of cysteine-type endopeptidase activity involved in apoptotic process
A	0043231	cellular_component	intracellular membrane-bounded organelle
A	0045429	biological_process	positive regulation of nitric oxide biosynthetic process
A	0045786	biological_process	negative regulation of cell cycle
A	0045907	biological_process	positive regulation of vasoconstriction
A	0045986	biological_process	negative regulation of smooth muscle contraction
A	0045987	biological_process	positive regulation of smooth muscle contraction
A	0046697	biological_process	decidualization
A	0046872	molecular_function	metal ion binding
A	0048661	biological_process	positive regulation of smooth muscle cell proliferation
A	0050873	biological_process	brown fat cell differentiation
A	0051213	molecular_function	dioxygenase activity
A	0051384	biological_process	response to glucocorticoid
A	0051926	biological_process	negative regulation of calcium ion transport
A	0051968	biological_process	positive regulation of synaptic transmission, glutamatergic
A	0070542	biological_process	response to fatty acid
A	0071260	biological_process	cellular response to mechanical stimulus
A	0071284	biological_process	cellular response to lead ion
A	0071318	biological_process	cellular response to ATP
A	0071417	biological_process	cellular response to organonitrogen compound
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	0071636	biological_process	positive regulation of transforming growth factor beta production
A	0090050	biological_process	positive regulation of cell migration involved in sprouting angiogenesis
A	0090271	biological_process	positive regulation of fibroblast growth factor production
A	0090336	biological_process	positive regulation of brown fat cell differentiation
A	0090362	biological_process	positive regulation of platelet-derived growth factor production
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
A	1905375	biological_process	cellular response to homocysteine
A	1990776	biological_process	response to angiotensin
B	0001516	biological_process	prostaglandin biosynthetic process
B	0001525	biological_process	angiogenesis
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	0005789	cellular_component	endoplasmic reticulum membrane
B	0005901	cellular_component	caveola
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	0007612	biological_process	learning
B	0007613	biological_process	memory
B	0008217	biological_process	regulation of blood pressure
B	0008284	biological_process	positive regulation of cell population proliferation
B	0008285	biological_process	negative regulation of cell population proliferation
B	0009410	biological_process	response to xenobiotic stimulus
B	0009624	biological_process	response to nematode
B	0009750	biological_process	response to fructose
B	0010033	biological_process	response to organic substance
B	0010042	biological_process	response to manganese ion
B	0010243	biological_process	response to organonitrogen compound
B	0010575	biological_process	positive regulation of vascular endothelial growth factor production
B	0014070	biological_process	response to organic cyclic compound
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	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	0031915	biological_process	positive regulation of synaptic plasticity
B	0032227	biological_process	negative regulation of synaptic transmission, dopaminergic
B	0032310	biological_process	prostaglandin secretion
B	0032355	biological_process	response to estradiol
B	0032496	biological_process	response to lipopolysaccharide
B	0032991	cellular_component	protein-containing complex
B	0033138	biological_process	positive regulation of peptidyl-serine phosphorylation
B	0033280	biological_process	response to vitamin D
B	0034097	biological_process	response to cytokine
B	0034605	biological_process	cellular response to heat
B	0034612	biological_process	response to tumor necrosis factor
B	0035633	biological_process	maintenance of blood-brain barrier
B	0042127	biological_process	regulation of cell population proliferation
B	0042307	biological_process	positive regulation of protein import into nucleus
B	0042633	biological_process	hair cycle
B	0042803	molecular_function	protein homodimerization activity
B	0043005	cellular_component	neuron projection
B	0043065	biological_process	positive regulation of apoptotic process
B	0043066	biological_process	negative regulation of apoptotic process
B	0043154	biological_process	negative regulation of cysteine-type endopeptidase activity involved in apoptotic process
B	0043231	cellular_component	intracellular membrane-bounded organelle
B	0045429	biological_process	positive regulation of nitric oxide biosynthetic process
B	0045786	biological_process	negative regulation of cell cycle
B	0045907	biological_process	positive regulation of vasoconstriction
B	0045986	biological_process	negative regulation of smooth muscle contraction
B	0045987	biological_process	positive regulation of smooth muscle contraction
B	0046697	biological_process	decidualization
B	0046872	molecular_function	metal ion binding
B	0048661	biological_process	positive regulation of smooth muscle cell proliferation
B	0050873	biological_process	brown fat cell differentiation
B	0051213	molecular_function	dioxygenase activity
B	0051384	biological_process	response to glucocorticoid
B	0051926	biological_process	negative regulation of calcium ion transport
B	0051968	biological_process	positive regulation of synaptic transmission, glutamatergic
B	0070542	biological_process	response to fatty acid
B	0071260	biological_process	cellular response to mechanical stimulus
B	0071284	biological_process	cellular response to lead ion
B	0071318	biological_process	cellular response to ATP
B	0071417	biological_process	cellular response to organonitrogen compound
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	0071636	biological_process	positive regulation of transforming growth factor beta production
B	0090050	biological_process	positive regulation of cell migration involved in sprouting angiogenesis
B	0090271	biological_process	positive regulation of fibroblast growth factor production
B	0090336	biological_process	positive regulation of brown fat cell differentiation
B	0090362	biological_process	positive regulation of platelet-derived growth factor production
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
B	1905375	biological_process	cellular response to homocysteine
B	1990776	biological_process	response to angiotensin

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	ACT_SITE: Proton acceptor => ECO:0000255|PROSITE-ProRule:PRU00298, ECO:0000269|PubMed:20463020

Chain	Residue	Details
A	ALA207
B	ALA2207

---

site_id	SWS_FT_FI2
Number of Residues	2
Details	ACT_SITE: For cyclooxygenase activity => ECO:0000269|PubMed:20463020

Chain	Residue	Details
A	TYR385
B	TYR2385

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	BINDING: BINDING => ECO:0000269|PubMed:20463020, ECO:0007744|PDB:3KRK

Chain	Residue	Details
B	ARG2120
B	TYR2355
A	ARG120
A	TYR355

---

site_id	SWS_FT_FI4
Number of Residues	2
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	HIS388
B	HIS2388

---

site_id	SWS_FT_FI5
Number of Residues	2
Details	SITE: Aspirin-acetylated serine

Chain	Residue	Details
A	SER530
B	SER2530

---

site_id	SWS_FT_FI6
Number of Residues	2
Details	MOD_RES: S-nitrosocysteine => ECO:0000250|UniProtKB:P35354

Chain	Residue	Details
A	CYS540
B	CYS2540

---

site_id	SWS_FT_FI7
Number of Residues	2
Details	MOD_RES: O-acetylserine; by SPHK1 => ECO:0000269|PubMed:29662056

Chain	Residue	Details
A	SER579
B	SER2579

---

site_id	SWS_FT_FI8
Number of Residues	2
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	ASN68
B	ASN2068

---

site_id	SWS_FT_FI9
Number of Residues	2
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	ASN144
B	ASN2144

---

site_id	SWS_FT_FI10
Number of Residues	2
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	ASN410
B	ASN2410

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	7
Details	M-CSA 37

Chain	Residue	Details
A	GLN203	electrostatic stabiliser, hydrogen bond donor
A	ALA207	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	LEU384	steric role
A	TYR385	hydrogen bond acceptor, hydrogen bond donor, hydrogen radical acceptor, hydrogen radical donor, radical stabiliser
A	HIS388	metal ligand
A	GLY526	steric role
A	SER530	electrostatic stabiliser

---

site_id	MCSA2
Number of Residues	7
Details	M-CSA 37

Chain	Residue	Details
B	GLN2203	electrostatic stabiliser, hydrogen bond donor
B	ALA2207	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
B	LEU2384	steric role
B	TYR2385	hydrogen bond acceptor, hydrogen bond donor, hydrogen radical acceptor, hydrogen radical donor, radical stabiliser
B	HIS2388	metal ligand
B	GLY2526	steric role
B	SER2530	electrostatic stabiliser

---