Structure of PDB 3dqs Chain B Binding Site BS05

Receptor Information
>3dqs Chain B (length=402) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRAEQLLSQAR
DFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAW
RNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAI
TVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHG
WTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGL
RWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILED
VAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFM
KHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPD
PW
Ligand information
Ligand IDJI3
InChIInChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1
InChIKeyJDRSQGJWTVRNGM-QFBILLFUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(nc(c1)N)CC2CNCC2NCCNCc3ccc(cc3)Cl
CACTVS 3.341Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCc3ccc(Cl)cc3)c1
OpenEye OEToolkits 1.5.0Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCNCc3ccc(cc3)Cl
CACTVS 3.341Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc3ccc(Cl)cc3)c1
ACDLabs 10.04Clc1ccc(cc1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
FormulaC20 H28 Cl N5
NameN-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE
ChEMBLCHEMBL474637
DrugBankDB08018
ZINCZINC000039036155
PDB chain3dqs 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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PDB3dqs Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		L107 P336 W358 E363
Binding residue
(residue number reindexed from 1)		L39 P256 W278 E283
Annotation score1
Binding affinityMOAD: Ki=85.2uM
BindingDB: Ki=85000nM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
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
GO:0020037 heme binding
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3dqs, PDBe:3dqs, PDBj:3dqs
PDBsum3dqs
PubMed19296678
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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