Structure of PDB 1lpo Chain A Binding Site BS01

Receptor Information
>1lpo 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 IDHDS
InChIInChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)
InChIKeySSILHZFTFWOUJR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCS(=O)(=O)O
CACTVS 3.341CCCCCCCCCCCCCCCC[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)CCCCCCCCCCCCCCCC
FormulaC16 H34 O3 S
Name1-HEXADECANOSULFONIC ACID
ChEMBLCHEMBL1208309
DrugBankDB02776
ZINCZINC000006845885
PDB chain1lpo 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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PDB1lpo Analogs of reaction intermediates identify a unique substrate binding site in Candida rugosa lipase.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		G123 G124 S209 A210 M213 P246 L302 L304 Y361 S365 F366 L410 L413 H449
Binding residue
(residue number reindexed from 1)		G123 G124 S209 A210 M213 P246 L302 L304 Y361 S365 F366 L410 L413 H449
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:1lpo, PDBe:1lpo, PDBj:1lpo
PDBsum1lpo
PubMed8142346
UniProtP20261|LIP1_DIURU Lipase 1 (Gene Name=LIP1)

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