Structure of PDB 3pnf Chain A Binding Site BS03

Receptor Information
>3pnf 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 ID8BX
InChIInChI=1S/C21H27ClF2N4O/c1-14-8-16(28-20(25)9-14)10-15-11-27-12-19(15)29-7-6-26-13-21(23,24)17-4-2-3-5-18(17)22/h2-5,8-9,15,19,26-27H,6-7,10-13H2,1H3,(H2,25,28)/t15-,19+/m1/s1
InChIKeyJVSYUOBMDVYGPZ-BEFAXECRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3ccccc3Cl)(F)F
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccccc3Cl)c1
ACDLabs 12.01Clc1ccccc1C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccccc3Cl)(F)F
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3ccccc3Cl)c1
FormulaC21 H27 Cl F2 N4 O
Name6-{[(3R,4R)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBLCHEMBL1824856
DrugBank
ZINCZINC000072181062
PDB chain3pnf Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pnf Improved synthesis of chiral pyrrolidine inhibitors and their binding properties to neuronal nitric oxide synthase.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		M336 L337 Q478 P565 V567 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 L39 Q171 P258 V260 W280 E285 Y399
Annotation score1
Binding affinityMOAD: Ki=0.17uM
BindingDB: Ki=170nM
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:3pnf, PDBe:3pnf, PDBj:3pnf
PDBsum3pnf
PubMed21809851
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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