Structure of PDB 3svp Chain B Binding Site BS05

Receptor Information
>3svp 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 IDJK5
InChIInChI=1S/C21H26ClF3N4O/c1-13-4-18(29-20(26)5-13)6-14-10-28-11-19(14)30-3-2-27-12-21(24,25)15-7-16(22)9-17(23)8-15/h4-5,7-9,14,19,27-28H,2-3,6,10-12H2,1H3,(H2,26,29)/t14-,19+/m1/s1
InChIKeyWCMZHGFWPJYQKM-KUHUBIRLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cc(cc(Cl)c1)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3cc(cc(c3)Cl)F)(F)F
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cc(F)cc(Cl)c3)c1
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cc(F)cc(Cl)c3)c1
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cc(cc(c3)Cl)F)(F)F
FormulaC21 H26 Cl F3 N4 O
Name6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBLCHEMBL1824858
DrugBank
ZINCZINC000072180949
PDB chain3svp Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3svp Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		M336 Q478 P565 G586 W587 Y588 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 Q171 P258 G279 W280 Y281 E285 Y399
Annotation score1
Binding affinityMOAD: Ki=0.077uM
BindingDB: Ki=77nM
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:3svp, PDBe:3svp, PDBj:3svp
PDBsum3svp
PubMed21809851
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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