Structure of PDB 1cle Chain A Binding Site BS01

Receptor Information
>1cle Chain A (length=534) Species: 44322 (Limtongozyma cylindracea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APTAKLANGDTITGLNAIINEAFLGIPFAEPPVGNLRFKDPVPYSGSLNG
QKFTSYGPSCMQQNPEGTFEENLGKTALDLVMQSKVFQAVLPQSEDCLTI
NVVRPPGTKAGANLPVMLWIFGGGFEIGSPTIFPPAQMVTKSVLMGKPII
HVAVNYRVASWGFLAGDDIKAEGSGNAGLKDQRLGMQWVADNIAGFGGDP
SKVTIFGESAGSMSVLCHLIWNDGDNTYKGKPLFRAGIMQSGAMVPSDPV
DGTYGNEIYDLFVSSAGCGSASDKLACLRSASSDTLLDATNNTPGFLAYS
SLRLSYLPRPDGKNITDDMYKLVRDGKYASVPVIIGDQNDEGTVFGLSSL
NVTTNAQARAYFKQSFIHASDAEIDTLMAAYPQDITQGSPFDTGIFNAIT
PQFKRISAVLGDLAFIHARRYFLNHFQGGTKYSFLSKQLSGLPIMGTFHA
NDIVWQDYLLGSGSVIYNNAFIAFATDLDPNTAGLLVNWPKYTSSSQSGN
NLMMINALGLYTGKDNFRTAGYDALMTNPSSFFV
Ligand information
Ligand IDCLL
InChIInChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKeyNAACPBBQTFFYQB-LJAITQKLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
ACDLabs 10.04O=C(OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C)CCCCCCC\C=C/C\C=C/CCCCC
CACTVS 3.341CCCCC/C=C\C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
OpenEye OEToolkits 1.5.0CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
CACTVS 3.341CCCCCC=CCC=CCCCCCCCC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CC=C2C1)[CH](C)CCCC(C)C
FormulaC45 H76 O2
NameCHOLESTERYL LINOLEATE
ChEMBL
DrugBankDB02092
ZINCZINC000059660734
PDB chain1cle Chain A Residue 801 [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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PDB1cle Structure of uncomplexed and linoleate-bound Candida cylindracea cholesterol esterase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G122 G124 I132 F133 E208 S209 M213 P246 F296 L302 R303 L304 S365 F366 L410 I453 Y458
Binding residue
(residue number reindexed from 1)		G122 G124 I132 F133 E208 S209 M213 P246 F296 L302 R303 L304 S365 F366 L410 I453 Y458
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G123 G124 A159 S209 A210 Y254 L304 Y306 E341 H449
Catalytic site (residue number reindexed from 1) G123 G124 A159 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:0008203 cholesterol metabolic process
GO:0016042 lipid catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1cle, PDBe:1cle, PDBj:1cle
PDBsum1cle
PubMed7788294
UniProtP32947|LIP3_DIURU Lipase 3 (Gene Name=LIP3)

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