Structure of PDB 3nlz Chain A Binding Site BS03

Receptor Information
>3nlz Chain A (length=409) 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
PDPWNTHVW
Ligand information
Ligand ID3XD
InChIInChI=1S/C21H28F2N4O/c1-15-9-18(27-20(24)10-15)11-16-12-26-13-19(16)28-8-7-25-14-21(22,23)17-5-3-2-4-6-17/h2-6,9-10,16,19,25-26H,7-8,11-14H2,1H3,(H2,24,27)/t16-,19+/m1/s1
InChIKeyRTMROEXMNLIGEG-APWZRJJASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3ccccc3)(F)F
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3ccccc3)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccccc3)(F)F
ACDLabs 12.01FC(F)(c1ccccc1)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccccc3)c1
FormulaC21 H28 F2 N4 O
Name6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000064746418
PDB chain3nlz Chain A 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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PDB3nlz Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		M336 Q478 P565 V567 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 Q171 P258 V260 E285 Y399
Annotation score1
Binding affinityMOAD: Ki=0.085uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3nlz, PDBe:3nlz, PDBj:3nlz
PDBsum3nlz
PubMed20843082
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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