Structure of PDB 3e6l Chain B Binding Site BS03

Receptor Information
>3e6l Chain B (length=413) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATSSCLGSIMNPKSLTRGPRDKPTPLEEL
LPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFA
TKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNNGN
IRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEFTQL
CIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYEWF
QELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRY
NILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDHHTA
SESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFY
YYQIEPWKTHIWQ
Ligand information
Ligand IDA11
InChIInChI=1S/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)
InChIKeyYQEYLCGMINXDBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOC(=O)N1CCC(CC1)Nc2cc(Cl)ccn2
OpenEye OEToolkits 1.5.0CCOC(=O)N1CCC(CC1)Nc2cc(ccn2)Cl
ACDLabs 10.04O=C(OCC)N2CCC(Nc1nccc(Cl)c1)CC2
FormulaC13 H18 Cl N3 O2
NameETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE
ChEMBLCHEMBL1221660
DrugBankDB07306
ZINCZINC000039187978
PDB chain3e6l Chain B Residue 1906 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3e6l Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q257 R260 Y341 P344 F363 N364 E371 R382
Binding residue
(residue number reindexed from 1)		Q174 R177 Y258 P261 F280 N281 E288 R299
Annotation score1
Binding affinityMOAD: ic50=0.72uM
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C111 R114 W283 E288
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
View graph for
Biological Process
External links
PDB RCSB:3e6l, PDBe:3e6l, PDBj:3e6l
PDBsum3e6l
PubMed18849972
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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