Structure of PDB 1e0y Chain B Binding Site BS02

Receptor Information
>1e0y Chain B (length=550) Species: 69488 (Penicillium simplicissimum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISVDGSYMKPTHTHDP
HHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGG
AAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNL
RDKLWLDVPSLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELL
RTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMG
IVTKIGIWLMPNPGGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPT
IRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGP
EPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDE
LKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGEFTV
GMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFM
DQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL
Ligand information
Ligand IDFCR
InChIInChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
InChIKeyBAYGVMXZJBFEMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(F)(F)F)O
CACTVS 3.341Oc1ccc(cc1)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1ccc(O)cc1
FormulaC7 H5 F3 O
NameALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL
ChEMBLCHEMBL539165
DrugBankDB03610
ZINCZINC000001847459
PDB chain1e0y Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e0y Inversion of Stereospecificity in Vanillyl-Alcohol Oxidase
Resolution2.75 Å
Binding residue
(original residue number in PDB)		Y187 F424 E457 I468 Y503
Binding residue
(residue number reindexed from 1)		Y177 F414 E447 I458 Y493
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y108 S170 E182 D192 D317 V397 E410 I414 H422 H466 Y503 R504 K545
Catalytic site (residue number reindexed from 1) Y98 S160 E172 D182 D307 V387 E400 I404 H412 H456 Y493 R494 K535
Enzyme Commision number 1.1.3.38: vanillyl-alcohol oxidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004458 D-lactate dehydrogenase (cytochrome) activity
GO:0008720 D-lactate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0018465 vanillyl-alcohol oxidase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0015945 methanol metabolic process
GO:1903457 lactate catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005777 peroxisome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1e0y, PDBe:1e0y, PDBj:1e0y
PDBsum1e0y
PubMed10920192
UniProtP56216|VAOX_PENSI Vanillyl-alcohol oxidase (Gene Name=VAOA)

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