Structure of PDB 4cao Chain A Binding Site BS03

Receptor Information
>4cao Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand IDM46
InChIInChI=1S/C20H22FN3/c21-18-5-1-3-15(13-18)4-2-11-23-12-10-16-6-7-17-8-9-20(22)24-19(17)14-16/h1,3,5-9,13-14,23H,2,4,10-12H2,(H2,22,24)
InChIKeyZCQVAHWJMSLTRU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(CCNCCCc3cccc(F)c3)cc2n1
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)CCCNCCc2ccc3ccc(nc3c2)N
ACDLabs 12.01Fc1cccc(c1)CCCNCCc2cc3nc(ccc3cc2)N
FormulaC20 H22 F N3
Name7-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-amine
ChEMBLCHEMBL3139616
DrugBank
ZINCZINC000098209148
PDB chain4cao Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cao Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		M336 V567 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 V258 W278 E283 Y397
Annotation score1
Binding affinityMOAD: Ki=0.164uM
BindingDB: Ki=164nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
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:4cao, PDBe:4cao, PDBj:4cao
PDBsum4cao
PubMed24472039
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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