3KK6

Crystal Structure of Cyclooxygenase-1 in complex with celecoxib

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Prostaglandin G/H synthase 1	polymer	553	63724.1	2	UniProt (P05979) Pfam (PF03098) In PDB	Ovis aries (domestic sheep lambs wild sheep)	Cyclooxygenase-1, COX-1, Prostaglandin-endoperoxide synthase 1, Prostaglandin H2 synthase 1, PGH synthase 1, PGHS-1, PHS 1
2	C	alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		910.8	1	In PDB GlyTouCan (G19294PB)
3	D, E, G	2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	3	In PDB GlyTouCan (G07375KG)
4	F	beta-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		748.7	1	In PDB GlyTouCan (G26644CA)
5	A, B	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
6	A, B	4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE	non-polymer		381.4	2	Chemie (CEL)
7	A, B	octyl beta-D-glucopyranoside	non-polymer		292.4	4	Chemie (BOG)
8	A	CITRATE ANION	non-polymer		189.1	1	Chemie (FLC)
9		water	water		18.0	105	Chemie (HOH)

Sequence modifications

A, B: 32 - 584 (UniProt: P05979)

PDB	External Database	Details
Leu 92	Met 92	SEE REMARK 999

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	127448.3
Branched	Number of molecules	5
	Total formula weight	2932.7
Non-Polymers*	Number of molecules	9
	Total formula weight	3354.3
All*	Total formula weight	133735.3

*Water molecules are not included.