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Structure of PDB 3nlv Chain B Binding Site BS05

Receptor Information
>3nlv Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand ID3XA
InChIInChI=1S/C21H27F3N4O/c1-14-7-18(28-20(25)8-14)9-15-11-27-12-19(15)29-6-5-26-13-21(23,24)16-3-2-4-17(22)10-16/h2-4,7-8,10,15,19,26-27H,5-6,9,11-13H2,1H3,(H2,25,28)/t15-,19+/m0/s1
InChIKeyIRAITVAESBBILD-HNAYVOBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3)F)(F)F
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCC(c3cccc(c3)F)(F)F
CACTVS 3.370Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCC(F)(F)c3cccc(F)c3)c1
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cccc(F)c3)c1
ACDLabs 12.01Fc1cccc(c1)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
FormulaC21 H27 F3 N4 O
Name6-{[(3S,4S)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000049055306
PDB chain3nlv Chain B Residue 800 [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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PDB3nlv Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M336 L337 P565 V567 F584 S585 W587 Y588 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 L39 P258 V260 F277 S278 W280 Y281 E285 Y399
Annotation score1
Binding affinityMOAD: Ki=0.39uM
BindingDB: IC50=700nM,Ki=80nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C108 R111 W280 E285
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3nlv, PDBe:3nlv, PDBj:3nlv
PDBsum3nlv
PubMed20843082
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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