Structure of PDB 2bhj Chain A Binding Site BS01

Receptor Information
>2bhj Chain A (length=414) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATSCLGSIMNPKSLTRGPRDKPTPLEELL
PHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFAT
KMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNNGNI
RSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEFTQLC
IDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYEWFQ
ELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYN
ILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDHHTAS
ESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFYY
YQIEPWKTHIWQNE
Ligand information
Ligand IDFC1
InChIInChI=1S/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyDIOZFKOOIBATNZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)CCCOC1=CC(=O)Sc2ccccc12
OpenEye OEToolkits 1.5.0CN(C)CCCOC1=CC(=O)Sc2c1cccc2
ACDLabs 10.04O=C2Sc1ccccc1C(OCCCN(C)C)=C2
FormulaC14 H17 N O2 S
NameTHIOCOUMARIN
ChEMBL
DrugBankDB02462
ZINCZINC000012502122
PDB chain2bhj Chain A Residue 1499 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bhj Design, Synthesis and Characterization of a Novel Class of Coumarin-Based Inhibitors of Inducible Nitric Oxide Synthase
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Q257 P344 V346 W366 Y367
Binding residue
(residue number reindexed from 1)		Q173 P260 V262 W282 Y283
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C110 R113 W282 E287
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
Biological Process
GO:0006809 nitric oxide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2bhj, PDBe:2bhj, PDBj:2bhj
PDBsum2bhj
PubMed15781384
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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