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Structure of PDB 3ufs Chain B Binding Site BS05

Receptor Information
>3ufs 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 IDHW6
InChIInChI=1S/C22H29ClFN3O/c1-15-7-20(27-22(25)8-15)11-17-13-26-14-21(17)28-6-4-2-3-5-16-9-18(23)12-19(24)10-16/h7-10,12,17,21,26H,2-6,11,13-14H2,1H3,(H2,25,27)/t17-,21+/m1/s1
InChIKeyMZDDSPGKIFAODF-UTKZUKDTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3cc(cc(c3)Cl)F
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3cc(cc(c3)Cl)F
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3cc(F)cc(Cl)c3)c1
ACDLabs 12.01Fc1cc(cc(Cl)c1)CCCCCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3cc(F)cc(Cl)c3)c1
FormulaC22 H29 Cl F N3 O
Name6-{[(3R,4R)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000095921089
PDB chain3ufs Chain B Residue 800 [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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PDB3ufs Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
Resolution1.971 Å
Binding residue
(original residue number in PDB)		M336 V567 G586 Y588
Binding residue
(residue number reindexed from 1)		M38 V260 G279 Y281
Annotation score1
Binding affinityMOAD: Ki=0.23uM
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:3ufs, PDBe:3ufs, PDBj:3ufs
PDBsum3ufs
PubMed22731813
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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