Structure of PDB 6nhe Chain A Binding Site BS03

Receptor Information
>6nhe Chain A (length=415) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRDVRTK
DQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTEL
IYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATN
KGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQF
TEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKF
DWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDN
SRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDH
HSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLT
PSFEYQPDPWNTHVW
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 chain6nhe Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nhe Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution1.999 Å
Binding residue
(original residue number in PDB)		P565 V567 M570 F584 S585 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		P264 V266 M269 F283 S284 W286 E291 Y405
Annotation score1
Binding affinityMOAD: Ki=55nM
BindingDB: Ki=55nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C114 R117 W286 E291
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
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Biological Process
External links
PDB RCSB:6nhe, PDBe:6nhe, PDBj:6nhe
PDBsum6nhe
PubMed30802056
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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