Structure of PDB 4cam Chain B Binding Site BS05

Receptor Information
>4cam 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 IDM87
InChIInChI=1S/C18H18FN3/c19-16-3-1-2-13(10-16)8-9-21-12-14-4-5-15-6-7-18(20)22-17(15)11-14/h1-7,10-11,21H,8-9,12H2,(H2,20,22)
InChIKeyYXSBPQQVHVXHJN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCNCc2ccc3ccc(nc3c2)N
CACTVS 3.385Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1
ACDLabs 12.01Fc1cccc(c1)CCNCc2cc3nc(ccc3cc2)N
FormulaC18 H18 F N3
Name7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine
ChEMBLCHEMBL3139371
DrugBank
ZINCZINC000098209156
PDB chain4cam 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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PDB4cam Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		V567 W587 E592
Binding residue
(residue number reindexed from 1)		V260 W280 E285
Annotation score1
Binding affinityMOAD: Ki=0.075uM
BindingDB: Ki=75nM
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:4cam, PDBe:4cam, PDBj:4cam
PDBsum4cam
PubMed24472039
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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