Structure of PDB 6ngz Chain B Binding Site BS04

Receptor Information
>6ngz Chain B (length=416) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRVRTKD
QLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELI
YGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNK
GNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFT
EICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFD
WFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNS
RYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHH
SATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTP
SFEYQPDPWNTHVWKG
Ligand information
Ligand IDKPJ
InChIInChI=1S/C21H27F2N3/c1-14-10-17(25-20(24)11-14)7-6-16-12-15(13-19(22)21(16)23)5-8-18-4-3-9-26(18)2/h10-13,18H,3-9H2,1-2H3,(H2,24,25)/t18-/m1/s1
InChIKeyDWIFPRVVASXUJK-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@H]3CCCN3C
ACDLabs 12.01c3(CCc1cc(cc(N)n1)C)cc(CCC2CCCN2C)cc(c3F)F
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3CCCN3C
CACTVS 3.385CN1CCC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
FormulaC21 H27 F2 N3
Name6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
ChEMBLCHEMBL4532683
DrugBank
ZINC
PDB chain6ngz Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ngz Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M336 P565 V567 M570 F584 S585 W587 E592
Binding residue
(residue number reindexed from 1)		M38 P263 V265 M268 F282 S283 W285 E290
Annotation score1
Binding affinityMOAD: Ki=13nM
BindingDB: Ki=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C113 R116 W285 E290
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:6ngz, PDBe:6ngz, PDBj:6ngz
PDBsum6ngz
PubMed30802056
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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