8WTR: HUMAN SQUALENE SYNTHASE

HUMAN SQUALENE SYNTHASE IN COMPLEX WITH (1S,3R)-3-[2-Chloro-5-(2,2-dimethyl-propyl)-13-(2-methoxy-phenyl)-6,8-dioxo-5,6,7,8,10,11-hexahydro-13H-12-oxa-5,9-diaza-benzocycloundecen-9-yl]-cyclohexanecarboxylic acid. Determined by X-ray diffraction at 2.0 Å resolution. Released 22 May 2024.

Method: X-ray diffraction
Resolution: 2.0 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,996
Mol. weight: 39.83 kDa
Ligands: PO4, KV3
Released: 22 May 2024

Explore 8WTR in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

8WTR contains 24 α-helices and 0 β-strands across 1 chain. 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: 24 helices, 0 β-strands

Element	Residues	Length
α-helix	38-51	14
α-helix	52-54	3
α-helix	55-59	5
α-helix	65-84	20
α-helix	90-103	14
α-helix	120-123	4
α-helix	125-133	9
α-helix	137-157	21
α-helix	165-172	8
α-helix	173-177	5
α-helix	178-189	12
α-helix	195-199	5
α-helix	201-218	18
α-helix	220-225	6
α-helix	233-236	4
α-helix	243-247	5
α-helix	249-251	3
α-helix	252-267	16
α-helix	270-278	9
α-helix	283-303	21
α-helix	307-310	4
α-helix	318-327	10
α-helix	331-347	17
α-helix	356-367	12

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Squalene synthase	A	protein	340	Homo sapiens	P37268 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>8WTR_1 Squalene synthase (chains A)
MDQDSLSSSLKTCYKYLNQTSRSFAAVIQALDGEMRNAVCIFYLVLRALDTLEDDMTISV
EKKVPLLHNFHSFLYQPDWRFMESKEKDRQVLEDFPTISLEFRNLAEKYQTVIADICRRM
GIGMAEFLDKHVTSEQEWDKYCHYVAGLVGIGLSRLFSASEFEDPLVGEDTERANSMGLF
LQKTNIIRDYLEDQQGGREFWPQEVWSRYVKKLGDFAKPENIDLAVQCLNELITNALHHI
PDVITYLSRLRNQSVFNFCAIPQVMAIATLAACYNNQQVFKGAVKIRKGQAVTLMMDATN
MPAVKAIIYQYMEEIYHRIPDSDPSSSKTRQIISTIRTQN

Ligands and cofactors

ID	Name	Formula	Copies
PO4	Phosphate ion	O4 P	1
KV3	(1~{S},3~{R})-3-[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphen…	C31 H39 Cl N2 O6	1

Primary citation

Discovery of Novel 11-Membered Templates as Squalene Synthase Inhibitors. Haginoya, N., Suzuki, M., Suzuki, M. et al. J Med Chem (2024) 67:5305-5314. DOI 10.1021/acs.jmedchem.3c01500 · PubMed

Other PDB entries of the same protein (UniProt P37268 (AlphaFold model), which also has an AlphaFold model), best resolution first:

6PYW 1.38 Å, Crystal Structure of HLA-B*2705-W60A in complex with LRN, a self-peptide
6PYJ 1.44 Å, Crystal Structure of HLA-B*2705 in complex with LRN, a self-peptide
6PYV 1.45 Å, Crystal Structure of HLA-B*2703-P47G in complex with LRN, a self-peptide
3VJ8 1.52 Å, Crystal structure of the human squalene synthase
3VJ9 1.52 Å, Crystal structure of the human squalene synthase
6PZ5 1.53 Å, Crystal Structure of HLA-B*2703 in complex with LRN, a self-peptide
3WEG 1.75 Å, Crystal structure of the human squalene synthase in complex with farnesyl…
3VJA 1.76 Å, Crystal structure of the human squalene synthase
3WEI 1.79 Å, Crystal structure of the human squalene synthase Y73A mutant in complex with presqualene…
3V66 1.8 Å, HUMAN SQUALENE SYNTHASE IN COMPLEX WITH 2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)…
3WEK 1.85 Å, Crystal structure of the human squalene synthase F288L mutant in complex with…
3WEH 1.87 Å, Crystal structure of the human squalene synthase in complex with presqualene pyrophosphate

Browse structure collections

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