Structure of PDB 3e7g Chain A Binding Site BS04

Receptor Information
>3e7g Chain A (length=421) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIMTPKSLTRGPRDK
PTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQLT
GDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVR
YSTNNGNIRSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPA
NVEFTQLCIDLGWKPKYGRFDVVPLVLQANGRDPELFEIPPDLVLEVAME
HPKYEWFRELELKWYALPAVANMLLEVGGLEFPGCPFNGWYMGTEIGVRD
FCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINIAVLHSFQKQNVT
IMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEMLN
YVLSPFYYYQVEAWKTHVWQD
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 chain3e7g Chain A Residue 906 [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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PDB3e7g Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q263 R266 Y347 P350 F369 E377 R388
Binding residue
(residue number reindexed from 1)		Q181 R184 Y265 P268 F287 E295 R306
Annotation score1
Binding affinityMOAD: ic50=0.35uM
BindingDB: IC50=350nM
Enzymatic activity
Catalytic site (original residue number in PDB) C200 R203 W372 E377
Catalytic site (residue number reindexed from 1) C118 R121 W290 E295
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:3e7g, PDBe:3e7g, PDBj:3e7g
PDBsum3e7g
PubMed18849972
UniProtP35228|NOS2_HUMAN Nitric oxide synthase, inducible (Gene Name=NOS2)

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