Structure of PDB 3e68 Chain A Binding Site BS01

Receptor Information
>3e68 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 IDAT6
InChIInChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)
InChIKeyQINCZVSBLITNRD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04N#Cc1ccc(cc1)C(=O)NCCc2nc(N)cc(c2)C
OpenEye OEToolkits 1.5.0Cc1cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N
CACTVS 3.341Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1
FormulaC16 H16 N4 O
NameN-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE
ChEMBLCHEMBL1221659
DrugBankDB07389
ZINCZINC000000008707
PDB chain3e68 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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PDB3e68 Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R260 P344 V346 W366 E371 R382
Binding residue
(residue number reindexed from 1)		R180 P264 V266 W286 E291 R302
Annotation score1
Binding affinityMOAD: ic50=0.12uM
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:3e68, PDBe:3e68, PDBj:3e68
PDBsum3e68
PubMed18849972
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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