Structure of PDB 4c39 Chain A Binding Site BS03

Receptor Information
>4c39 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 IDQ16
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+/m1/s1
InChIKeyNUKSCYDKRQJOFO-PBHICJAKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(COC[C@H]2C[C@@H](CN2)OCc3cc(C)cc(N)n3)c1
ACDLabs 12.01n1c(cc(cc1N)C)COC2CC(NC2)COCc3nc(N)cc(c3)C
OpenEye OEToolkits 1.9.2Cc1cc(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
OpenEye OEToolkits 1.9.2Cc1cc(nc(c1)N)COC[C@H]2C[C@@H](CN2)OCc3cc(cc(n3)N)C
FormulaC19 H27 N5 O2
Name6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL3109188
DrugBank
ZINCZINC000098209329
PDB chain4c39 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c39 An Accessible Chiral Linker to Enhance Potency and Selectivity of Neuronal Nitric Oxide Synthase Inhibitors.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		L337 P565 V567 F584 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		L39 P256 V258 F275 W278 E283 Y397
Annotation score1
Binding affinityMOAD: Ki=9.7nM
BindingDB: Ki=9.7nM
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:4c39, PDBe:4c39, PDBj:4c39
PDBsum4c39
PubMed24660051
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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