Structure of PDB 4imu Chain B Binding Site BS05

Receptor Information
>4imu 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 ID1ET
InChIInChI=1S/C23H29N5/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,3-6,14,24H2,1-2H3,(H2,25,27)(H2,26,28)
InChIKeyJCCJTHWRJDOXTL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3cc(cc(n3)N)C
CACTVS 3.370Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
ACDLabs 12.01n1c(N)cc(cc1CCc2cc(cc(c2)CN)CCc3nc(N)cc(c3)C)C
FormulaC23 H29 N5
Name6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
ChEMBLCHEMBL2326360
DrugBank
ZINCZINC000095582299
PDB chain4imu 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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PDB4imu Structure-guided design of selective inhibitors of neuronal nitric oxide synthase.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		M336 Q478 R481 P565 W587 E592 R596
Binding residue
(residue number reindexed from 1)		M38 Q171 R174 P258 W280 E285 R289
Annotation score1
Binding affinityMOAD: Ki=0.053uM
BindingDB: Ki=53nM
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:4imu, PDBe:4imu, PDBj:4imu
PDBsum4imu
PubMed23451760
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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