Structure of PDB 3b3p Chain B Binding Site BS04

Receptor Information
>3b3p 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 IDJI7
InChIInChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1
InChIKeyVWCMAGONQJHIJZ-LPHOPBHVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1cccc(c1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.341Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCc3cccc(Cl)c3)c1
CACTVS 3.341Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc3cccc(Cl)c3)c1
OpenEye OEToolkits 1.5.0Cc1cc(nc(c1)N)CC2CNCC2NCCNCc3cccc(c3)Cl
OpenEye OEToolkits 1.5.0Cc1cc(nc(c1)N)C[C@H]2CNC[C@@H]2NCCNCc3cccc(c3)Cl
FormulaC20 H28 Cl N5
NameN-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine;
(+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-diamine
ChEMBLCHEMBL526688
DrugBankDB08019
ZINCZINC000039036704
PDB chain3b3p Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b3p Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		L337 Q478 P565 F584 W587 E592
Binding residue
(residue number reindexed from 1)		L39 Q171 P258 F277 W280 E285
Annotation score1
Binding affinityMOAD: Ki=0.25uM
BindingDB: IC50=3300nM,Ki=250nM
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:3b3p, PDBe:3b3p, PDBj:3b3p
PDBsum3b3p
PubMed19296678
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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