Structure of PDB 4lux Chain B Binding Site BS05

Receptor Information
>4lux Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand IDQJ8
InChIInChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1
InChIKeyNUKSCYDKRQJOFO-WMLDXEAASA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(cc(cc1N)C)COC2CC(NC2)COCc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COC[C@@H]2C[C@H](CN2)OCc3cc(cc(n3)N)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCC2CC(CN2)OCc3cc(cc(n3)N)C
CACTVS 3.385Cc1cc(N)nc(COC[CH]2C[CH](CN2)OCc3cc(C)cc(N)n3)c1
CACTVS 3.385Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc3cc(C)cc(N)n3)c1
FormulaC19 H27 N5 O2
Name6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL3109186
DrugBank
ZINCZINC000095921101
PDB chain4lux Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lux Structural and biological studies on bacterial nitric oxide synthase inhibitors.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		M336 L337 Q478 V567 F584 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 L39 Q171 V260 F277 W280 E285 Y399
Annotation score1
Binding affinityMOAD: Kd=0.1uM
BindingDB: Ki=26nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C108 R111 W280 E285
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
View graph for
Biological Process
External links
PDB RCSB:4lux, PDBe:4lux, PDBj:4lux
PDBsum4lux
PubMed24145412
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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