Structure of PDB 4eux Chain B Binding Site BS05

Receptor Information
>4eux 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 IDHW1
InChIInChI=1S/C22H33N5O/c1-15-8-18(26-21(23)10-15)6-4-3-5-7-28-20-14-25-13-17(20)12-19-9-16(2)11-22(24)27-19/h8-11,17,20,25H,3-7,12-14H2,1-2H3,(H2,23,26)(H2,24,27)/t17-,20+/m1/s1
InChIKeyWKAYHKZPKWNKSL-XLIONFOSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCCCCO[C@H]2CNC[C@H]2Cc3cc(cc(n3)N)C
ACDLabs 12.01O(CCCCCc1nc(N)cc(c1)C)C2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(CCCCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3)c1
CACTVS 3.370Cc1cc(N)nc(CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCCCCOC2CNCC2Cc3cc(cc(n3)N)C
FormulaC22 H33 N5 O
Name6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000095921098
PDB chain4eux Chain B Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eux Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		M336 L337 V567 F584 W587 E592
Binding residue
(residue number reindexed from 1)		M38 L39 V260 F277 W280 E285
Annotation score1
Binding affinityMOAD: Ki=0.038uM
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:4eux, PDBe:4eux, PDBj:4eux
PDBsum4eux
PubMed22731813
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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