Structure of PDB 4omk Chain B Binding Site BS01

Receptor Information

>4omk Chain B (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MSGRVGDLSPRQKEALAKFRENVQDVLPALPNPDDYFLLRWLRARSFDLQ
KSEAMLRKHVEFRKQKDIDNIISWQPPEVIQQYLSGGMCGYDLDGCPVWY
DIIGPLDAKGLLFSASKQDLLRTKMRECELLLQECAHQTTKLGRKVETIT
IIYDCEGLGLKHLWKPAVEAYGEFLCMFEENYPETLKRLFVVKAPKLFPV
AYNLIKPFLSEDTRKKIMVLGANWKEVLLKHISPDQVPVEYGGTMTDPDG
NPKCKSKINYGGDIPRKYYVRDQV

Ligand information

Ligand ID

SQL

InChI

InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+

InChIKey

YYGNTYWPHWGJRM-AAJYLUCBSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
ACDLabs 12.01	C(=C/CC/C(=C/CCC(=C/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)/C)C)(\C)C
OpenEye OEToolkits 1.7.6	CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C
CACTVS 3.370	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(C)\CCC=C(C)C
CACTVS 3.370	CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C

Formula

C30 H50

Name

(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;
squalene

PDB chain

4omk Chain B Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4omk Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor.
Resolution	1.75 Å
Binding residue (original residue number in PDB)	A108 L111 K124 Y153 H162 A170 L175 L189 A201 Y202
Binding residue (residue number reindexed from 1)	A108 L111 K124 Y153 H162 A170 L175 L189 A201 Y202
Annotation score	1
Binding affinity	MOAD: Kd=40.1uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4omk, PDBe:4omk, PDBj:4omk
PDBsum	4omk
PubMed	25987292
UniProt	O76054\|S14L2_HUMAN SEC14-like protein 2 (Gene Name=SEC14L2)

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