5U6X: Cox-1:P6 complex structure

Cox-1:P6 complex structure. Determined by X-ray diffraction at 2.93 Å resolution. Released 9 Aug 2017.

Method: X-ray diffraction
Resolution: 2.93 Å
Organism: Ovis aries
Chains: 2
Atoms: 9,344
Mol. weight: 144.03 kDa
Ligands: HEM, P6A, BOG
Released: 9 Aug 2017

Explore 5U6X in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5U6X contains 84 α-helices and 60 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 42 helices, 30 β-strands

Element	Residues	Length	Sheet
α-helix	35-37	3
α-helix	45	1
β-strand	46-50	5	1
β-strand	54-58	5	1
β-strand	64-65	2	2
β-strand	71-72	2	2
α-helix	74-82	9
α-helix	86-93	8
α-helix	97-105	9
α-helix	108-121	14
β-strand	130-131	2	3
β-strand	134	1	3
α-helix	139-143	5
β-strand	147	1	4
β-strand	149-150	2	3
α-helix	154-156	3
β-strand	161	1	5
β-strand	164	1	5
α-helix	171-173	3
α-helix	174-177	4
α-helix	178-182	5
β-strand	183	1	6
β-strand	189	1	7
β-strand	194	1	8
β-strand	195	1	9
α-helix	196-206	11
β-strand	212	1	10
β-strand	220	1	4
β-strand	221	1	10
α-helix	231-234	4
α-helix	238-242	5
β-strand	245	1	11
β-strand	252	1	11
β-strand	255-257	3	12
β-strand	260-262	3	12
α-helix	263-265	3
α-helix	281-283	3
α-helix	296-319	24
α-helix	325-343	19
α-helix	344-348	5
α-helix	349-353	5
α-helix	363-366	4
β-strand	378	1	3
α-helix	379-384	6
α-helix	388-390	3
β-strand	395-397	3	13
β-strand	400-402	3	13
α-helix	404-407	4
α-helix	413-416	4
α-helix	419-426	8
β-strand	430	1	9
α-helix	431	1
β-strand	432	1	7
α-helix	433	1
β-strand	440	1	6
α-helix	445-458	14
α-helix	463-469	7
α-helix	473-475	3
α-helix	478-482	5
α-helix	486-495	10
α-helix	498-500	3
α-helix	503-509	7
α-helix	511	1
β-strand	512	1	14
α-helix	513	1
β-strand	519	1	14
α-helix	520-535	16
α-helix	538-540	3
α-helix	548-550	3
α-helix	553-560	8
α-helix	564-569	6
β-strand	581	1	8

Chain B: 42 helices, 30 β-strands

Element	Residues	Length	Sheet
α-helix	35-37	3
α-helix	45	1
β-strand	46-50	5	15
β-strand	54-58	5	15
β-strand	64-65	2	16
β-strand	71-72	2	16
α-helix	74-82	9
α-helix	86-93	8
α-helix	97-105	9
α-helix	108-121	14
β-strand	130-131	2	17
β-strand	134	1	17
α-helix	139-143	5
β-strand	147	1	18
β-strand	149-150	2	17
α-helix	154-156	3
β-strand	161	1	19
β-strand	164	1	19
α-helix	171-173	3
α-helix	174-177	4
α-helix	178-182	5
β-strand	183	1	20
β-strand	189	1	21
β-strand	194	1	22
β-strand	195	1	23
α-helix	196-206	11
β-strand	212	1	24
β-strand	220	1	18
β-strand	221	1	24
α-helix	231-234	4
α-helix	238-242	5
β-strand	245	1	25
β-strand	252	1	25
β-strand	255-257	3	26
β-strand	260-262	3	26
α-helix	263-265	3
α-helix	281-283	3
α-helix	296-319	24
α-helix	325-343	19
α-helix	344-348	5
α-helix	349-353	5
α-helix	363-366	4
β-strand	378	1	17
α-helix	379-384	6
α-helix	388-390	3
β-strand	395-397	3	27
β-strand	400-402	3	27
α-helix	404-407	4
α-helix	413-416	4
α-helix	419-428	10
β-strand	430	1	23
α-helix	431	1
β-strand	432	1	21
α-helix	433	1
β-strand	440	1	20
α-helix	445-458	14
α-helix	463-469	7
α-helix	473-475	3
α-helix	478-482	5
α-helix	486-495	10
α-helix	498-500	3
α-helix	503-509	7
α-helix	511	1
β-strand	512	1	28
α-helix	513	1
β-strand	519	1	28
α-helix	520-535	16
α-helix	538-540	3
α-helix	548-550	3
α-helix	553-560	8
α-helix	564-569	6
β-strand	581	1	22

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Prostaglandin G/H synthase 1	A, B	protein	600	Ovis aries	P05979 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>5U6X_1 Prostaglandin G/H synthase 1 (chains A, B)
MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCT
RTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVR
SNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRR
FLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLER
QYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLML
YATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLK
FDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVE
ALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQE
LTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPIC
SPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL

Ligands and cofactors

ID	Name	Formula	Copies
HEM	Protoporphyrin IX containing FE	C34 H32 Fe N4 O4	2
P6A	3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole	C14 H10 Cl N O2	2
BOG	octyl beta-D-glucopyranoside	C14 H28 O6	3

Primary citation

Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6). Cingolani, G., Panella, A., Perrone, M.G. et al. Eur J Med Chem (2017) 138:661-668. DOI 10.1016/j.ejmech.2017.06.045 · PubMed

Other PDB entries of the same protein (UniProt P05979 (AlphaFold model), which also has an AlphaFold model), best resolution first:

1Q4G 2.0 Å, 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in complex with…
2AYL 2.0 Å, 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX-reconstituted Ovine…
4O1Z 2.4 Å, Crystal Structure of Ovine Cyclooxygenase-1 Complex with Meloxicam
3N8Y 2.6 Å, Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac
1EQG 2.61 Å, The 2.6 Å model of ovine cox-1 complexed with ibuprofen
1HT8 2.69 Å, The 2.7 Å resolution model of ovine cox-1 complexed with alclofenac
1EQH 2.7 Å, The 2.7 Å model of ovine cox-1 complexed with flurbiprofen
2OYU 2.7 Å, Indomethacin-(S)-alpha-ethyl-ethanolamide bound to Cyclooxygenase-1
1HT5 2.75 Å, The 2.75 Å resolution model of ovine cox-1 complexed with methyl ester flurbiprofen
3KK6 2.75 Å, Crystal Structure of Cyclooxygenase-1 in complex with celecoxib
3N8W 2.75 Å, Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer mutant in complex with…
3N8X 2.75 Å, Crystal Structure of Cyclooxygenase-1 in Complex with Nimesulide

Browse structure collections

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