4E1G: Alpha-linolenic acid

X-ray crystal structure of alpha-linolenic acid bound to the cyclooxygenase channel of cyclooxygenase-2. Determined by X-ray diffraction at 2.1 Å resolution. Released 25 Apr 2012.

Method: X-ray diffraction
Resolution: 2.1 Å
Organism: Mus musculus
Chains: 2
Atoms: 9,967
Mol. weight: 144.73 kDa
Ligands: AKR, BOG, NAG, COH
Released: 25 Apr 2012

Explore 4E1G in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4E1G contains 86 α-helices and 67 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: 43 helices, 34 β-strands

Element	Residues	Length	Sheet
β-strand	46-51	6	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	83-85	3
α-helix	86-93	8
α-helix	97-104	8
α-helix	106-121	16
β-strand	130	1	3
β-strand	131	1	4
β-strand	134	1	4
α-helix	139-143	5
β-strand	147	1	5
β-strand	149	1	6
β-strand	150	1	3
α-helix	153-156	4
β-strand	161	1	7
β-strand	164	1	7
α-helix	171-173	3
α-helix	174-177	4
α-helix	178-182	5
β-strand	183	1	8
β-strand	189	1	9
β-strand	194	1	10
β-strand	195	1	11
α-helix	196-206	11
β-strand	212	1	12
β-strand	220	1	5
β-strand	221	1	12
α-helix	231-234	4
α-helix	238-244	7
β-strand	245	1	13
α-helix	251	1
β-strand	252	1	13
α-helix	253	1
β-strand	255-257	3	14
β-strand	260-262	3	14
β-strand	265	1	15
α-helix	266-269	4
α-helix	281-283	3
β-strand	285	1	15
α-helix	292-294	3
α-helix	296-319	24
α-helix	325-343	19
α-helix	344-349	6
α-helix	350-353	4
α-helix	363-366	4
β-strand	378	1	6
α-helix	379-384	6
α-helix	388-390	3
β-strand	395-397	3	16
β-strand	400-402	3	16
α-helix	404-407	4
α-helix	411-428	18
β-strand	430	1	11
α-helix	431	1
β-strand	432	1	9
α-helix	433	1
β-strand	440	1	8
α-helix	442-444	3
α-helix	445-457	13
β-strand	462	1	17
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
β-strand	502	1	17
α-helix	503-509	7
α-helix	511-512	2
α-helix	520-535	16
α-helix	538-540	3
α-helix	547-550	4
α-helix	553-560	8
α-helix	564-571	8
β-strand	581	1	10

Chain B: 43 helices, 33 β-strands

Element	Residues	Length	Sheet
β-strand	46-49	4	18
β-strand	55-58	4	18
β-strand	64-65	2	19
β-strand	71-72	2	19
α-helix	74-82	9
α-helix	83-85	3
α-helix	86-93	8
α-helix	97-104	8
α-helix	106-122	17
β-strand	130	1	20
β-strand	131	1	21
β-strand	134	1	21
α-helix	139-143	5
β-strand	147	1	22
β-strand	149	1	23
β-strand	150	1	20
α-helix	153-156	4
β-strand	161	1	24
β-strand	164	1	24
α-helix	174-177	4
α-helix	178-182	5
β-strand	183	1	25
β-strand	189	1	26
β-strand	194	1	27
β-strand	195	1	28
α-helix	196-206	11
β-strand	212-213	2	29
β-strand	217-221	5	29
α-helix	231-234	4
α-helix	238-244	7
β-strand	245	1	30
α-helix	251	1
β-strand	252	1	30
α-helix	253	1
β-strand	255-257	3	31
β-strand	260-262	3	31
α-helix	263-264	2
β-strand	265	1	32
α-helix	266-269	4
α-helix	281-283	3
β-strand	285	1	32
α-helix	292-294	3
α-helix	296-319	24
α-helix	325-343	19
α-helix	344-349	6
α-helix	350-353	4
α-helix	363-366	4
β-strand	378	1	23
α-helix	379-384	6
α-helix	388-390	3
β-strand	395-397	3	33
β-strand	400-402	3	33
α-helix	404-407	4
α-helix	412-417	6
α-helix	419-428	10
β-strand	430	1	28
β-strand	432	1	26
β-strand	440	1	25
α-helix	442-444	3
α-helix	445-457	13
α-helix	460-462	3
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	34
β-strand	519	1	34
α-helix	520-535	16
α-helix	538-540	3
α-helix	547-550	4
α-helix	553-560	8
α-helix	564-571	8
β-strand	581	1	27

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Prostaglandin G/H synthase 2	A, B	protein	610	Mus musculus	Q05769 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>4E1G_1 Prostaglandin G/H synthase 2 (chains A, B)
MLFRAVLLCAALGLSQAANHHHHHHPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENC
TTPEFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPP
TYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFI
PDPQGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLNHIYGETLDRQHKLRLFK
DGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLRE
HNRVCDILKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFN
QQFQYQNRIASEFNTLYHWHPLLPDTFNIEDQEYSFKQFLYNNSILLEHGLTQFVESFTR
QIAGRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFSLKPYTSFEELTGEKEMA
AELKALYSDIDVMELYPALLVEKPRPDAIFGETMVELGAPFSLKGLMGNPICSPQYWKPS
TFGGEVGFKIINTASIQSLICNNVKGCPFTSFNVQDPQPTKTATIAASASHSRLDDINPT
VLIKRRSTEL

Ligands and cofactors

ID	Name	Formula	Copies
AKR	Acrylic acid	C3 H4 O2	2
BOG	octyl beta-D-glucopyranoside	C14 H28 O6	1
NAG	2-acetamido-2-deoxy-beta-D-glucopyranose	C8 H15 N O6	2
COH	Protoporphyrin IX containing co	C34 H32 Co N4 O4	2
LNL	Alpha-linolenic acid	C18 H30 O2	2

Water and common crystallization additives (EDO) are not listed.

Primary citation

Investigating Substrate Promiscuity in Cyclooxygenase-2: THE ROLE OF ARG-120 AND RESIDUES LINING THE HYDROPHOBIC GROOVE. Vecchio, A.J., Orlando, B.J., Nandagiri, R. et al. J Biol Chem (2012) 287:24619-24630. DOI 10.1074/jbc.M112.372243 · PubMed

Other PDB entries of the same protein (UniProt Q05769 (AlphaFold model), which also has an AlphaFold model), best resolution first:

3NT1 1.73 Å, High resolution structure of naproxen:COX-2 complex.
4PH9 1.81 Å, The structure of Ibuprofen bound to cyclooxygenase-2
5FDQ 1.9 Å, Murine COX-2 S530T mutant
4M10 2.01 Å, Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam
3HS5 2.1 Å, X-ray crystal structure of arachidonic acid bound to the cyclooxygenase channel of…
3QH0 2.1 Å, X-ray crystal structure of palmitic acid bound to the cyclooxygenase channel of…
4OTJ 2.11 Å, The complex of murine cyclooxygenase-2 with a conjugate of indomefathin and…
3TZI 2.15 Å, X-ray crystal structure of arachidonic acid bound in the cyclooxygenase channel of G533V…
8ET0 2.15 Å, Crystal Complex of murine Cyclooxygenase-2 with alpaca nanobody F9
4RUT 2.16 Å, crystal structure of murine cyclooxygenase-2 with 13-methyl-arachidonic Acid
3NTG 2.19 Å, Crystal structure of COX-2 with selective compound 23d-(R)
3LN0 2.2 Å, Structure of compound 5c-S bound at the active site of COX-2

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