Structure of PDB 4imw Chain A Binding Site BS03

Receptor Information
>4imw 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 ID1EV
InChIInChI=1S/C23H25N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6H2,1-2H3,(H2,25,27)(H2,26,28)
InChIKeyIXUSJKAERUMZME-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)N)C
ACDLabs 12.01N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1
FormulaC23 H25 N5
Name3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile
ChEMBLCHEMBL2326361
DrugBank
ZINCZINC000095584273
PDB chain4imw Chain A Residue 804 [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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PDB4imw Structure-guided design of selective inhibitors of neuronal nitric oxide synthase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		M336 V567 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 V258 W278 E283 Y397
Annotation score1
Binding affinityMOAD: Ki=0.056uM
BindingDB: Ki=56nM
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:4imw, PDBe:4imw, PDBj:4imw
PDBsum4imw
PubMed23451760
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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