Structure of PDB 1lpn Chain A Binding Site BS01

Receptor Information
>1lpn Chain A (length=534) Species: 5481 (Diutina rugosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APTATLANGDTITGLNAIINEAFLGIPFAEPPVGNLRFKDPVPYSGSLDG
QKFTSYGPSCMQQNPEGTYEENLPKAALDLVMQSKVFEAVSPSSEDCLTI
NVVRPPGTKAGANLPVMLWIFGGGFEVGGTSTFPPAQMITKSIAMGKPII
HVSVNYRVSSWGFLAGDEIKAEGSANAGLKDQRLGMQWVADNIAAFGGDP
TKVTIFGESAGSMSVMCHILWNDGDNTYKGKPLFRAGIMQSGAMVPSDAV
DGIYGNEIFDLLASNAGCGSASDKLACLRGVSSDTLEDATNNTPGFLAYS
SLRLSYLPRPDGVNITDDMYALVREGKYANIPVIIGDQNDEGTFFGTSSL
NVTTDAQAREYFKQSFVHASDAEIDTLMTAYPGDITQGSPFDTGILNALT
PQFKRISAVLGDLGFTLARRYFLNHYTGGTKYSFLSKQLSGLPVLGTFHS
NDIVFQDYLLGSGSLIYNNAFIAFATDLDPNTAGLLVKWPEYTSSSQSGN
NLMMINALGLYTGKDNFRTAGYDALFSNPPSFFV
Ligand information
Ligand IDDSC
InChIInChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1
InChIKeyLDMOEFOXLIZJOW-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)([O-])CCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCC[S]([O-])(=O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCS(=O)(=O)[O-]
FormulaC12 H25 O3 S
NameDODECANESULFONATE ION
ChEMBL
DrugBankDB07681
ZINC
PDB chain1lpn Chain A Residue 560 [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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PDB1lpn Analogs of reaction intermediates identify a unique substrate binding site in Candida rugosa lipase.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		G124 S209 A210 M213 L302 L413
Binding residue
(residue number reindexed from 1)		G124 S209 A210 M213 L302 L413
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G123 G124 S159 S209 A210 Y254 L304 Y306 E341 H449
Catalytic site (residue number reindexed from 1) G123 G124 S159 S209 A210 Y254 L304 Y306 E341 H449
Enzyme Commision number 3.1.1.3: triacylglycerol lipase.
External links
PDB RCSB:1lpn, PDBe:1lpn, PDBj:1lpn
PDBsum1lpn
PubMed8142346
UniProtP20261|LIP1_DIURU Lipase 1 (Gene Name=LIP1)

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