Structure of PDB 4wpd Chain A Binding Site BS01

Receptor Information
>4wpd Chain A (length=367) Species: 330779 (Sulfolobus acidocaldarius DSM 639) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYDWFSEMRKKDPVYYDGNIWQVFSYRYTKEVLNNFSKFSSDLTGYHERL
EDLRNGKIRFDIPTRYTMLTSDPPLHDELRSMSADIFSPQKLQTLETFIR
ETTRSLLDSIDPREDDIVKKLAVPLPIIVISKILGLPIEDKEKFKEWSDL
VAFRLGKPGEIFELGKKYLELIGYVKDHLNSGTEVVSRVVNSNLSDIEKL
GYIILLLIAGNETTTNLISNSVIDFTRFNLWQRIREENLYLKAIEEALRY
SPPVMRTVRKTKERVKLGDQTIEEGEYVRVWIASANRDEEVFHDGEKFIP
DRNPNPHLSFGSGIHLCLGAPLARLEARIAIEEFSKRFRHIEILDTEKVP
NEVLNGYKRLVVRLKSN
Ligand information
Ligand ID3SQ
InChIInChI=1S/C9H7FN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
InChIKeyQYDAFWKRBZYBOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc2ccc(c1ncnc1)cc2
OpenEye OEToolkits 1.9.2c1cc(ccc1c2c[nH]cn2)F
CACTVS 3.385Fc1ccc(cc1)c2c[nH]cn2
FormulaC9 H7 F N2
Name4-(4-fluorophenyl)-1H-imidazole
ChEMBLCHEMBL457835
DrugBank
ZINCZINC000005075283
PDB chain4wpd Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wpd TWO DIMENTIONAL NMR AND X-RAY ANALYSIS OF CYP119 LIGAND DEPENDENT CONFORMATIONAL DYNAMICS
Resolution2.001 Å
Binding residue
(original residue number in PDB)		L155 G156 A209
Binding residue
(residue number reindexed from 1)		L155 G156 A209
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F153 A209 E212 T213 T214 C317 L318 G319 E326 L354
Catalytic site (residue number reindexed from 1) F153 A209 E212 T213 T214 C317 L318 G319 E326 L354
Enzyme Commision number 1.11.1.7: peroxidase.
1.14.-.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0004601 peroxidase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0140825 lactoperoxidase activity
Biological Process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4wpd, PDBe:4wpd, PDBj:4wpd
PDBsum4wpd
PubMed
UniProtQ55080|CP119_SULAC Cytochrome P450 119 (Gene Name=cyp119)

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