Structure of PDB 8ufp Chain A Binding Site BS02

Receptor Information
>8ufp Chain A (length=416) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPRPEDVATK
DQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTEL
IYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATN
KGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQF
TEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKF
EWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDN
SRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDH
HSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLT
PSFEYQPDPWNTHVWK
Ligand information
Ligand IDWK2
InChIInChI=1S/C20H21N3O/c1-13-9-20(21)22-18-11-15(3-5-17(13)18)14-4-6-19-16(10-14)12-23(2)7-8-24-19/h3-6,9-11H,7-8,12H2,1-2H3,(H2,21,22)
InChIKeyKQYBEJZTISOXTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCOc2ccc(cc2C1)c3ccc4c(C)cc(N)nc4c3
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)CN(CCO4)C)N
ACDLabs 12.01Nc1nc2cc(ccc2c(C)c1)c1ccc2OCCN(C)Cc2c1
FormulaC20 H21 N3 O
Name(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8ufp Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ufp Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V572 M575 F589 W592 E597 W683 Y711
Binding residue
(residue number reindexed from 1)		V266 M269 F283 W286 E291 W377 Y405
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8ufp, PDBe:8ufp, PDBj:8ufp
PDBsum8ufp
PubMed38417024
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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