Structure of PDB 3ufr Chain A Binding Site BS03

Receptor Information
>3ufr Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand IDH5W
InChIInChI=1S/C21H26FN3O/c1-15-9-19(25-21(23)10-15)12-17-13-24-14-20(17)26-8-3-2-5-16-6-4-7-18(22)11-16/h2,4-7,9-11,17,20,24H,3,8,12-14H2,1H3,(H2,23,25)/b5-2+/t17-,20+/m1/s1
InChIKeyGKGVFZUGOXZFKN-YUOLOVIMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCC/C=C/c3cccc(c3)F
ACDLabs 12.01Fc1cccc(c1)/C=C/CCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCC\C=C\c3cccc(F)c3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CC2CNCC2OCCC=Cc3cccc(c3)F
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCC=Cc3cccc(F)c3)c1
FormulaC21 H26 F N3 O
Name6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000095921088
PDB chain3ufr Chain A 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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PDB3ufr Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
Resolution2.097 Å
Binding residue
(original residue number in PDB)		M336 P565 V567 F584 S585 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 P256 V258 F275 S276 E283 Y397
Annotation score1
Binding affinityMOAD: Ki=0.637uM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
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:3ufr, PDBe:3ufr, PDBj:3ufr
PDBsum3ufr
PubMed22731813
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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