Structure of PDB 4be9 Chain B Binding Site BS01

Receptor Information
>4be9 Chain B (length=537) Species: 61273 (Ophiostoma piceae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTVNVNYPEGEVVGVSVLGIESFRGVPFAQPPVGNLRLKPPVRYTENIGT
KDTTGIGPSCPQMYLSTGNGELLFQLVGNLINIPLFQTATLSSEDCLTLN
IQRPAGTTSNSSLPVLFWIFGGGFELGTNQYYDGIDLLTEGISLGEPFIF
VAINYRVGGFGFLGGKEIKADGSSNLGLLDQRIALEWVADNIASFGGDPS
KVTIWGESAGSISVFDQMALYGGNNKYKGKALFRGGIMNSGSVVPAAPVD
GVKAQAIYDHVVSEAGCAGTSDTLACLRTVDYTKFLTAVNSVPGIVSYSS
IALSYLPRPDGVVLIDSPEEIVKNKQYAAVPMIIGDQEDEGTLFAVLPNN
ITSTAKIVQYFQDLYFYNATKEQLTAFVNTYPTDITAGSPFNTGIFNELY
PGFKRLAAILGDMTFTLARRAFLQLCSEVNPDVPSWSYLASYDYGFPFLG
TFHATDILQVFYGVLPNYASGSIQKYYINFVTTGDPNKGAAVDIQWPQWS
AKKNILQIYATKAVIVADNFRAKSYEYLYNNIGIFRI
Ligand information
Ligand ID7P9
InChIInChI=1S/C19H37O8P/c1-3-5-7-9-10-12-14-19(21)27-17(16-26-28(22,23)24)15-25-18(20)13-11-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/t17-/m1/s1
InChIKeyXKPYMIOWFWFMRM-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P](O)(O)=O
ACDLabs 12.01O=C(OC(COP(=O)(O)O)COC(=O)CCCCCC)CCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)O
OpenEye OEToolkits 1.9.2CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)O
CACTVS 3.385CCCCCCCCC(=O)O[CH](COC(=O)CCCCCC)CO[P](O)(O)=O
FormulaC19 H37 O8 P
Name[(2R)-2-heptanoyloxy-3-phosphonooxy-propyl] nonanoate
ChEMBL
DrugBank
ZINCZINC000098208577
PDB chain4be9 Chain B Residue 1551 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4be9 Crystal Structures of Ophiostoma Piceae Sterol Esterase: Structural Insights Into Activation Mechanism and Product Release.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D455 F458 L470 Q471 V476 L477
Binding residue
(residue number reindexed from 1)		D443 F446 L458 Q459 V464 L465
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G134 G135 G170 S220 A221 K265 L315 Y317 E352 H465
Catalytic site (residue number reindexed from 1) G122 G123 G158 S208 A209 K253 L303 Y305 E340 H453
Enzyme Commision number 3.1.1.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
Biological Process
GO:0006629 lipid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4be9, PDBe:4be9, PDBj:4be9
PDBsum4be9
PubMed25108239
UniProtQ2TFW1

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