Structure of PDB 3nqs Chain B Binding Site BS04

Receptor Information
>3nqs Chain B (length=412) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATCLGSIMNPKSLTRGPRDKPTPLEELLP
HAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFATK
MAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNNGNIR
SAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEFTQLCI
DLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYEWFQE
LGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYNI
LEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDHHTASE
SFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFYYY
QIEPWKTHIWQN
Ligand information
Ligand IDAT2
InChIInChI=1S/C14H21N3O2/c1-3-19-14(18)17-8-5-12(6-9-17)16-13-10-11(2)4-7-15-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,15,16)
InChIKeyLNRMJBWADUSJTA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOC(=O)N1CCC(CC1)Nc2cc(C)ccn2
OpenEye OEToolkits 1.5.0CCOC(=O)N1CCC(CC1)Nc2cc(ccn2)C
ACDLabs 10.04O=C(OCC)N2CCC(Nc1nccc(c1)C)CC2
FormulaC14 H21 N3 O2
NameETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE
ChEMBLCHEMBL420671
DrugBankDB07388
ZINC
PDB chain3nqs Chain B Residue 907 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nqs Nitric-oxide synthase forms N-NO-pterin and S-NO-cys: implications for activity, allostery, and regulation.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q257 R260 Y341 P344 F363 E371 R382
Binding residue
(residue number reindexed from 1)		Q172 R175 Y256 P259 F278 E286 R297
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C109 R112 W281 E286
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3nqs, PDBe:3nqs, PDBj:3nqs
PDBsum3nqs
PubMed20659888
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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