Structure of PDB 3e6t Chain A Binding Site BS03

Receptor Information
>3e6t Chain A (length=415) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATSDFTSCLGSIMNPKSLTRGPRDKPTPL
EELLPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDEL
IFATKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATN
NGNIRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEF
TQLCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKY
EWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDT
QRYNILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDH
HTASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLS
PFYYYQIEPWKTHIW
Ligand information
Ligand ID1A2
InChIInChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)
InChIKeyQCFIRACCCDFXIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N
OpenEye OEToolkits 1.5.0CCN1c2c(ccc(c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F
ACDLabs 10.04N#CC4=NC=C(C(=O)N3CCC2(N=C(c1c(c(F)ccc1F)N2CC)N)CC3)CC4
FormulaC21 H22 F2 N6 O
Name5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE
ChEMBL
DrugBankDB06879
ZINCZINC000039187980
PDB chain3e6t Chain A Residue 905 [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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PDB3e6t Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q257 R260 Y341 P344 V346 G365 W366 E371 R382
Binding residue
(residue number reindexed from 1)		Q177 R180 Y261 P264 V266 G285 W286 E291 R302
Annotation score1
Binding affinityMOAD: ic50=1.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C114 R117 W286 E291
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:3e6t, PDBe:3e6t, PDBj:3e6t
PDBsum3e6t
PubMed18849972
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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