Structure of PDB 4cdt Chain A Binding Site BS03

Receptor Information
>4cdt 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 IDM48
InChIInChI=1S/C19H20FN3/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)
InChIKeyUAVGQDSBRIPETE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)CCNCCc2ccc3ccc(nc3c2)N
ACDLabs 12.01Fc1cccc(c1)CCNCCc2cc3nc(ccc3cc2)N
FormulaC19 H20 F N3
Name7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine
ChEMBLCHEMBL3139679
DrugBank
ZINCZINC000098209149
PDB chain4cdt Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cdt Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
Resolution2.0 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=0.049uM
BindingDB: Ki=49nM
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:4cdt, PDBe:4cdt, PDBj:4cdt
PDBsum4cdt
PubMed24472039
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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