Structure of PDB 4ims Chain B Binding Site BS03

Receptor Information
>4ims 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 ID12S
InChIInChI=1S/C25H33N5/c1-17-10-22(29-24(27)12-17)7-5-20-14-19(4-3-9-26)15-21(16-20)6-8-23-11-18(2)13-25(28)30-23/h10-16H,3-9,26H2,1-2H3,(H2,27,29)(H2,28,30)
InChIKeyTUMIYXWSFLIVFR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(CCc2cc(CCCN)cc(CCc3cc(C)cc(N)n3)c2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)CCc3cc(cc(n3)N)C)CCCN
ACDLabs 12.01n1c(N)cc(cc1CCc2cc(cc(c2)CCCN)CCc3nc(N)cc(c3)C)C
FormulaC25 H33 N5
Name6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
ChEMBLCHEMBL2326358
DrugBank
ZINCZINC000095581143
PDB chain4ims Chain B Residue 802 [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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PDB4ims Structure-guided design of selective inhibitors of neuronal nitric oxide synthase.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		M336 Q478 R481 V567 W587 E592 R596 R603 W678
Binding residue
(residue number reindexed from 1)		M38 Q171 R174 V260 W280 E285 R289 R296 W371
Annotation score1
Binding affinityMOAD: Ki=0.54uM
BindingDB: Ki=540nM
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:4ims, PDBe:4ims, PDBj:4ims
PDBsum4ims
PubMed23451760
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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