Structure of PDB 3rar Chain A Binding Site BS01

Receptor Information
>3rar 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 IDIAN
InChIInChI=1S/C9H13O4P/c1-12-9(14(10,11)13-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,10,11)/t9-/m1/s1
InChIKeyYPAATCUNRIAADK-SECBINFHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(OC)C(OC)c1ccccc1
OpenEye OEToolkits 1.7.0COC(c1ccccc1)P(=O)(O)OC
CACTVS 3.370CO[C@@H](c1ccccc1)[P](O)(=O)OC
OpenEye OEToolkits 1.7.0CO[C@@H](c1ccccc1)[P@@](=O)(O)OC
CACTVS 3.370CO[CH](c1ccccc1)[P](O)(=O)OC
FormulaC9 H13 O4 P
Namemethyl hydrogen (R)-[(R)-methoxy(phenyl)methyl]phosphonate
ChEMBL
DrugBank
ZINCZINC000066156781
PDB chain3rar 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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PDB3rar Insights into the molecular basis of chiral acid recognition by Candida rugosa lipase from an X-ray crystal structure of a bound phosphonate transition state analog
Resolution2.19 Å
Binding residue
(original residue number in PDB)		G123 G124 S209 A210 M213 F296 L304 F345 H449
Binding residue
(residue number reindexed from 1)		G123 G124 S209 A210 M213 F296 L304 F345 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.
Gene Ontology
Molecular Function
GO:0004806 triacylglycerol lipase activity
GO:0016787 hydrolase activity
Biological Process
GO:0016042 lipid catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3rar, PDBe:3rar, PDBj:3rar
PDBsum3rar
PubMed
UniProtP20261|LIP1_DIURU Lipase 1 (Gene Name=LIP1)

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