Structure of PDB 1lps Chain A Binding Site BS01

Receptor Information

>1lps 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 ID

MPC

InChI

InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m0/s1

InChIKey

WAVIZOVSJOXCKT-XHSDSOJGSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCCP(=O)(O)OC1CC(CCC1C(C)C)C
CACTVS 3.341	CCCCCC[P@@](O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
CACTVS 3.341	CCCCCC[P](O)(=O)O[CH]1C[CH](C)CC[CH]1C(C)C
ACDLabs 10.04	O=P(OC1CC(CCC1C(C)C)C)(O)CCCCCC
OpenEye OEToolkits 1.5.0	CCCCCC[P@](=O)(O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C

Formula

C16 H33 O3 P

Name

(1S)-MENTHYL HEXYL PHOSPHONATE GROUP

PDB chain

1lps Chain A Residue 560 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1lps Insights Into Interfacial Activation from an Open Structure of Candida Rugosa Lipase
Resolution	2.18 Å
Binding residue (original residue number in PDB)	G122 G123 G124 E208 S209 A210 H449 S450
Binding residue (residue number reindexed from 1)	G122 G123 G124 E208 S209 A210 H449 S450
Annotation score	1

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:1lps, PDBe:1lps, PDBj:1lps
PDBsum	1lps
PubMed
UniProt	P20261\|LIP1_DIURU Lipase 1 (Gene Name=LIP1)

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