4RRX

Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Prostaglandin G/H synthase 2	polymer	587	67419.8	2	UniProt (Q05769) Pfam (PF00008) Pfam (PF03098)	Mus musculus (mouse)	Cyclooxygenase-2, COX-2, Glucocorticoid-regulated inflammatory cyclooxygenase, Gripghs, Macrophage activation-associated marker protein P71/73, PES-2, PHS II, Prostaglandin H2 synthase 2, PGH synthase 2, PGHS-2, Prostaglandin-endoperoxide synthase 2, TIS10 protein
2	C, D (C, D)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	2	In PDB GlyTouCan (G42666HT)
3	E, F, I, J (A, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	4	Chemie (NAG)
4	G, K (A, B)	octyl beta-D-glucopyranoside	non-polymer		292.4	2	Chemie (BOG)
5	H, L (A, B)	{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid	non-polymer		293.7	2	Chemie (LUR)
6	M, N (A, B)	water	water		18.0	213	Chemie (HOH)

Sequence modifications

A, B: 33 - 618 (UniProt: Q05769)

PDB	External Database	Details
Trp 89	Val 74	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	134839.6
Branched	Number of molecules	2
	Total formula weight	848.8
Non-Polymers*	Number of molecules	8
	Total formula weight	2057.0
All*	Total formula weight	137745.4

*Water molecules are not included.