Structure of PDB 3rqj Chain B Binding Site BS05

Receptor Information
>3rqj 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 IDY2B
InChIInChI=1S/C22H29FN4O/c1-14-7-18(27-22(24)8-14)10-16-12-25-13-21(16)28-6-5-26-20-11-19(20)15-3-2-4-17(23)9-15/h2-4,7-9,16,19-21,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19-,20+,21+/m1/s1
InChIKeyOPKCBCPSRYBLIJ-DBOLQNLKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)CC2CNCC2OCCNC3CC3c4cccc(c4)F
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCN[CH]3C[CH]3c4cccc(F)c4)c1
ACDLabs 12.01Fc1cccc(c1)C4CC4NCCOC2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@H]3C[C@@H]3c4cccc(c4)F
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H]3C[C@@H]3c4cccc(F)c4)c1
FormulaC22 H29 F N4 O
Name6-{[(3R,4R)-4-(2-{[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBLCHEMBL2332793
DrugBank
ZINCZINC000095588474
PDB chain3rqj 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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PDB3rqj Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		V567 W587 E592 W678 Y706
Binding residue
(residue number reindexed from 1)		V260 W280 E285 W371 Y399
Annotation score1
Binding affinityBindingDB: Ki=46nM
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
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Biological Process
External links
PDB RCSB:3rqj, PDBe:3rqj, PDBj:3rqj
PDBsum3rqj
PubMed23352768
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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