Structure of PDB 3dqr Chain B Binding Site BS05

Receptor Information
>3dqr 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]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand IDJI2
InChIInChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1
InChIKeyBETYXZSFUFTOLC-GXSJLCMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCN[CH]1CNC[CH]1Cc2cccc(N)n2
OpenEye OEToolkits 1.5.0c1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCN
OpenEye OEToolkits 1.5.0c1cc(nc(c1)N)CC2CNCC2NCCN
CACTVS 3.341NCCN[C@@H]1CNC[C@@H]1Cc2cccc(N)n2
ACDLabs 10.04n1c(N)cccc1CC2CNCC2NCCN
FormulaC12 H21 N5
NameN-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine;
(+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine
ChEMBLCHEMBL510760
DrugBank
ZINCZINC000024957197
PDB chain3dqr 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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PDB3dqr Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V567 W587 E592
Binding residue
(residue number reindexed from 1)		V260 W280 E285
Annotation score1
Binding affinityMOAD: Ki=0.388uM
BindingDB: Ki=388nM,IC50=6300nM
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:3dqr, PDBe:3dqr, PDBj:3dqr
PDBsum3dqr
PubMed19296678
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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