Structure of PDB 6nhb Chain B Binding Site BS05

Receptor Information
>6nhb Chain B (length=414) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSEDVATKDQ
LFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIY
GAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKG
NLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTE
ICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEW
FKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSR
YNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHS
ATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPS
FEYQPDPWNTHVWK
Ligand information
Ligand IDKNS
InChIInChI=1S/C23H31F2N3O/c1-4-29-20-13-19(28(3)14-20)8-5-16-11-17(23(25)21(24)12-16)6-7-18-9-15(2)10-22(26)27-18/h9-12,19-20H,4-8,13-14H2,1-3H3,(H2,26,27)/t19-,20+/m0/s1
InChIKeyJJRCJHDDDMVMGM-VQTJNVASSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCO[C@@H]1C[C@@H](N(C1)C)CCc2cc(c(c(c2)F)F)CCc3cc(cc(n3)N)C
OpenEye OEToolkits 2.0.6CCOC1CC(N(C1)C)CCc2cc(c(c(c2)F)F)CCc3cc(cc(n3)N)C
CACTVS 3.385CCO[CH]1C[CH](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2)N(C)C1
CACTVS 3.385CCO[C@@H]1C[C@H](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2)N(C)C1
ACDLabs 12.01c1(F)c(F)cc(cc1CCc2cc(cc(n2)N)C)CCC3CC(CN3C)OCC
FormulaC23 H31 F2 N3 O
Name6-[2-(5-{2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]ethyl}-2,3-difluorophenyl)ethyl]-4-methylpyridin-2-amine
ChEMBLCHEMBL4530822
DrugBank
ZINC
PDB chain6nhb Chain B Residue 804 [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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PDB6nhb Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		Q483 P570 V572 F589 W592 Y593 E597 R601 D602
Binding residue
(residue number reindexed from 1)		Q175 P262 V264 F281 W284 Y285 E289 R293 D294
Annotation score1
Binding affinityMOAD: Ki=55nM
BindingDB: Ki=87nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C112 R115 W284 E289
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:6nhb, PDBe:6nhb, PDBj:6nhb
PDBsum6nhb
PubMed30802056
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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