Structure of PDB 4cox Chain A Binding Site BS02

Receptor Information

>4cox Chain A (length=552) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ANPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLL
KPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYN
VHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKV
LLRREFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLN
HIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPE
NLQFAVGQEVFGLVPGLMMYATIWLREHQRVCDILKQEHPEWGDEQLFQT
SKLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNQQFQYQNRIASEF
NTLYHWHPLLPDTFNIEDQEYSFKQFLYNNSILLEHGLTQFVESFTRQIA
GRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFSLKPYTSFEEL
TGEKEMAAELKALYSDIDVMELYPALLVEKPRPDAIFGETMVELGAPFSL
KGLMGNPICSPQYWKPSTFGGEVGFKIINTASIQSLICNNVKGCPFTSFN
VQ

Ligand information

Ligand ID

IMN

InChI

InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

InChIKey

CGIGDMFJXJATDK-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3
ACDLabs 10.04	Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)O
OpenEye OEToolkits 1.5.0	Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O

Formula

C19 H16 Cl N O4

Name

INDOMETHACIN

PDB chain

4cox Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4cox Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Resolution	2.9 Å
Binding residue (original residue number in PDB)	R120 V349 L352 S353 Y355 Y385 M522 V523 G526 A527 L531
Binding residue (residue number reindexed from 1)	R89 V318 L321 S322 Y324 Y354 M491 V492 G495 A496 L500
Annotation score	1
Binding affinity	BindingDB: IC50=210nM

Enzymatic activity

Catalytic site (original residue number in PDB)	Q203 H207 L384 Y385 H388 G526 S530
Catalytic site (residue number reindexed from 1)	Q172 H176 L353 Y354 H357 G495 S499
Enzyme Commision number	1.14.99.1: prostaglandin-endoperoxide synthase.

Gene Ontology

	Molecular Function
GO:0004601	peroxidase activity
GO:0004666	prostaglandin-endoperoxide synthase activity
GO:0005515	protein binding
GO:0016702	oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0019899	enzyme binding
GO:0020037	heme binding
GO:0042803	protein homodimerization activity
GO:0046872	metal ion binding
GO:0051213	dioxygenase activity

	Biological Process
GO:0001516	prostaglandin biosynthetic process
GO:0001525	angiogenesis
GO:0006979	response to oxidative stress
GO:0007566	embryo implantation
GO:0007612	learning
GO:0007613	memory
GO:0008217	regulation of blood pressure
GO:0008284	positive regulation of cell population proliferation
GO:0008285	negative regulation of cell population proliferation
GO:0009410	response to xenobiotic stimulus
GO:0009624	response to nematode
GO:0009750	response to fructose
GO:0010042	response to manganese ion
GO:0010269	response to selenium ion
GO:0010575	positive regulation of vascular endothelial growth factor production
GO:0019371	cyclooxygenase pathway
GO:0030216	keratinocyte differentiation
GO:0030282	bone mineralization
GO:0031394	positive regulation of prostaglandin biosynthetic process
GO:0031622	positive regulation of fever generation
GO:0031915	positive regulation of synaptic plasticity
GO:0032227	negative regulation of synaptic transmission, dopaminergic
GO:0032310	prostaglandin secretion
GO:0032355	response to estradiol
GO:0032496	response to lipopolysaccharide
GO:0033138	positive regulation of peptidyl-serine phosphorylation
GO:0033280	response to vitamin D
GO:0034097	response to cytokine
GO:0034605	cellular response to heat
GO:0034612	response to tumor necrosis factor
GO:0035633	maintenance of blood-brain barrier
GO:0042127	regulation of cell population proliferation
GO:0042307	positive regulation of protein import into nucleus
GO:0042633	hair cycle
GO:0043065	positive regulation of apoptotic process
GO:0043066	negative regulation of apoptotic process
GO:0043154	negative regulation of cysteine-type endopeptidase activity involved in apoptotic process
GO:0045429	positive regulation of nitric oxide biosynthetic process
GO:0045786	negative regulation of cell cycle
GO:0045907	positive regulation of vasoconstriction
GO:0045986	negative regulation of smooth muscle contraction
GO:0045987	positive regulation of smooth muscle contraction
GO:0046697	decidualization
GO:0048661	positive regulation of smooth muscle cell proliferation
GO:0050873	brown fat cell differentiation
GO:0051384	response to glucocorticoid
GO:0051926	negative regulation of calcium ion transport
GO:0051968	positive regulation of synaptic transmission, glutamatergic
GO:0070542	response to fatty acid
GO:0071222	cellular response to lipopolysaccharide
GO:0071260	cellular response to mechanical stimulus
GO:0071284	cellular response to lead ion
GO:0071318	cellular response to ATP
GO:0071456	cellular response to hypoxia
GO:0071471	cellular response to non-ionic osmotic stress
GO:0071498	cellular response to fluid shear stress
GO:0071636	positive regulation of transforming growth factor beta production
GO:0090050	positive regulation of cell migration involved in sprouting angiogenesis
GO:0090271	positive regulation of fibroblast growth factor production
GO:0090336	positive regulation of brown fat cell differentiation
GO:0090362	positive regulation of platelet-derived growth factor production
GO:0098869	cellular oxidant detoxification
GO:0150077	regulation of neuroinflammatory response
GO:1902219	negative regulation of intrinsic apoptotic signaling pathway in response to osmotic stress
GO:1905375	cellular response to homocysteine
GO:1990776	response to angiotensin

	Cellular Component
GO:0005634	nucleus
GO:0005637	nuclear inner membrane
GO:0005640	nuclear outer membrane
GO:0005737	cytoplasm
GO:0005783	endoplasmic reticulum
GO:0005789	endoplasmic reticulum membrane
GO:0005901	caveola
GO:0016020	membrane
GO:0032991	protein-containing complex
GO:0043005	neuron projection

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Cellular Component

External links

PDB	RCSB:4cox, PDBe:4cox, PDBj:4cox
PDBsum	4cox
PubMed	8967954
UniProt	Q05769\|PGH2_MOUSE Prostaglandin G/H synthase 2 (Gene Name=Ptgs2)

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