Structure of PDB 4omj Chain A Binding Site BS01

Receptor Information
>4omj Chain A (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 ID2TX
InChIInChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1
InChIKeyQYIMSPSDBYKPPY-RSKUXYSASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CC[CH]1OC1(C)C
CACTVS 3.385CC(C)=CCCC(/C)=C/CCC(/C)=C/CC/C=C(C)/CC\C=C(C)\CC[C@@H]1OC1(C)C
OpenEye OEToolkits 1.7.6CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C
OpenEye OEToolkits 1.7.6CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@H]1C(O1)(C)C)/C)/C)C
ACDLabs 12.01O1C(C)(C)C1CCC(=C\CCC(=C/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)/C)\C
FormulaC30 H50 O
Name(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane;
2,3-Oxidosqualene
ChEMBL
DrugBank
ZINCZINC000004095521
PDB chain4omj Chain A Residue 310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4omj Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A108 Y153 H162 A167 A170 Y171 F174 L175 L189 A201 Y202 I205
Binding residue
(residue number reindexed from 1)		A108 Y153 H162 A167 A170 Y171 F174 L175 L189 A201 Y202 I205
Annotation score1
Binding affinityMOAD: Kd=5.44uM
PDBbind-CN: -logKd/Ki=5.26,Kd=5.44uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4omj, PDBe:4omj, PDBj:4omj
PDBsum4omj
PubMed25987292
UniProtO76054|S14L2_HUMAN SEC14-like protein 2 (Gene Name=SEC14L2)

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