Structure of PDB 4wqj Chain A Binding Site BS02

Receptor Information
>4wqj 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 ID36Y
InChIInChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
InChIKeyYLIOAWKNPLJMID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Brc1ccc(cc1)c2c[nH]cn2
OpenEye OEToolkits 1.9.2c1cc(ccc1c2c[nH]cn2)Br
ACDLabs 12.01Brc2ccc(c1ncnc1)cc2
FormulaC9 H7 Br N2
Name4-(4-bromophenyl)-1H-imidazole
ChEMBLCHEMBL4227945
DrugBank
ZINCZINC000000459533
PDB chain4wqj Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wqj TWO DIMENSIONAL NMR AND X-RAY ANALYSIS OF CYP119 LIGAND-DEPENDENT CONFORMATIONAL DYNAMICS.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I161 A209
Binding residue
(residue number reindexed from 1)		I161 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:4wqj, PDBe:4wqj, PDBj:4wqj
PDBsum4wqj
PubMed
UniProtQ55080|CP119_SULAC Cytochrome P450 119 (Gene Name=cyp119)

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