Structure of PDB 4caq Chain B Binding Site BS05

Receptor Information
>4caq 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 IDM68
InChIInChI=1S/C19H20ClN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
InChIKeyLTZZOZXCYRCKFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
ACDLabs 12.01Clc1cccc(c1)CCNCCc2cc3nc(ccc3cc2)N
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)CCNCCc2ccc3ccc(nc3c2)N
FormulaC19 H20 Cl N3
Name7-[2-[2-(3-chlorophenyl)ethylamino]ethyl]quinolin-2-amine
ChEMBLCHEMBL3139682
DrugBank
ZINCZINC000098209150
PDB chain4caq 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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PDB4caq Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		M336 V567 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 V260 W280 E285 Y399
Annotation score1
Binding affinityMOAD: Ki=0.066uM
BindingDB: Ki=66nM
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:4caq, PDBe:4caq, PDBj:4caq
PDBsum4caq
PubMed24472039
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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