Structure of PDB 4jsh Chain A Binding Site BS03

Receptor Information
>4jsh Chain A (length=418) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDV
RTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKD
TELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKY
ATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPAN
VQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRH
PKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDY
CDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTI
VDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNY
RLTPSFEYQPDPWNTHVW
Ligand information
Ligand IDQ15
InChIInChI=1S/C19H25N3O2/c1-14-9-16(22-19(20)10-14)13-24-18-4-2-3-17(11-18)23-12-15-5-7-21-8-6-15/h2-4,9-11,15,21H,5-8,12-13H2,1H3,(H2,20,22)
InChIKeyPXVODVINMZHSGT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1
ACDLabs 12.01O(c2cccc(OCc1nc(N)cc(c1)C)c2)CC3CCNCC3
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COc2cccc(c2)OCC3CCNCC3
FormulaC19 H25 N3 O2
Name4-methyl-6-{[3-(piperidin-4-ylmethoxy)phenoxy]methyl}pyridin-2-amine
ChEMBLCHEMBL2414432
DrugBank
ZINCZINC000095921105
PDB chain4jsh 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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PDB4jsh In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		V567 S585 W587 E592
Binding residue
(residue number reindexed from 1)		V269 S287 W289 E294
Annotation score1
Binding affinityMOAD: Ki=117nM
BindingDB: Ki=117nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C117 R120 W289 E294
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:4jsh, PDBe:4jsh, PDBj:4jsh
PDBsum4jsh
PubMed23867386
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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