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BioLiP

Structure of PDB 6pnh Chain A Binding Site BS02

Receptor Information
>6pnh Chain A (length=412) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPDVATKDQLF
PLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGA
KHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNL
RSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEIC
IQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFK
DLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYN
ILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSAT
ESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFE
YQPDPWNTHVWK
Ligand information
Ligand IDOSD
InChIInChI=1S/C20H23N3O/c1-12(2)24-19-7-5-14(9-16(19)11-21)15-4-6-17-13(3)8-20(22)23-18(17)10-15/h4-10,12H,11,21H2,1-3H3,(H2,22,23)
InChIKeyRMUSFJBGBOTWMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(N)nc2c(c(c1)C)ccc(c2)c3cc(c(cc3)OC(C)C)CN
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OC(C)C)N
CACTVS 3.385CC(C)Oc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2
FormulaC20 H23 N3 O
Name7-{3-(aminomethyl)-4-[(propan-2-yl)oxy]phenyl}-4-methylquinolin-2-amine
ChEMBLCHEMBL4465509
DrugBank
ZINC
PDB chain6pnh Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6pnh First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V572 F589 W592 E597
Binding residue
(residue number reindexed from 1)		V262 F279 W282 E287
Annotation score1
Binding affinityMOAD: Ki=0.066uM
BindingDB: Ki=66nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C110 R113 W282 E287
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:6pnh, PDBe:6pnh, PDBj:6pnh
PDBsum6pnh
PubMed32302123
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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