Structure of PDB 7s3y Chain A Binding Site BS03

Receptor Information
>7s3y 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 IDV5G
InChIInChI=1S/C23H22N4O/c24-22-6-2-4-19(26-22)11-8-16-3-1-5-20(13-16)28-15-17-7-9-18-10-12-23(25)27-21(18)14-17/h1-7,9-10,12-14H,8,11,15H2,(H2,24,26)(H2,25,27)
InChIKeyWNELLCJMJQCVPO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cccc(CCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CCc4cccc(n4)N
ACDLabs 12.01c1(nc(ccc1)CCc2cccc(c2)OCc3cc4c(cc3)ccc(N)n4)N
FormulaC23 H22 N4 O
Name7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain7s3y Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7s3y Selective anti-MRSA inhibitors targeting bacterial nitric oxide synthase
Resolution2.08 Å
Binding residue
(original residue number in PDB)		P565 V567 N569 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		P256 V258 N260 W278 E283 Y397
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7s3y, PDBe:7s3y, PDBj:7s3y
PDBsum7s3y
PubMed
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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