Structure of PDB 1qw4 Chain A Binding Site BS03

Receptor Information
>1qw4 Chain A (length=419) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATSDFTCKSKSCLGSIMNPKSLTRGPRDK
PTPLEELLPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLT
LDELIFATKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHIL
YATNNGNIRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAA
TLEFTQLCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTME
HPKYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRD
FCDTQRYNILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVT
IMDHHTASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLN
YVLSPFYYYQIEPWKTHIW
Ligand information
Ligand ID3AR
InChIInChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1
InChIKeyAOMXURITGZJPKB-ZETCQYMHSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCNC(=[NH2+])NCCC[C@@H](C(=O)O)N
CACTVS 3.341CCCNC(=[NH2+])NCCC[CH](N)C(O)=O
CACTVS 3.341CCCNC(=[NH2+])NCCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CCCNC(=[NH2+])NCCCC(C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CCCN\C(=[NH2+])NCCC
FormulaC9 H21 N4 O2
NameN-OMEGA-PROPYL-L-ARGININE
ChEMBL
DrugBankDB02644
ZINC
PDB chain1qw4 Chain A Residue 902 [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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PDB1qw4 Structural basis for the specificity of the nitric-oxide synthase inhibitors W1400 and Nomega-propyl-L-Arg for the inducible and neuronal isoforms.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Q257 P344 V346 F363 N364 Y367 E371 D376
Binding residue
(residue number reindexed from 1)		Q181 P268 V270 F287 N288 Y291 E295 D300
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C118 R121 W290 E295
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:1qw4, PDBe:1qw4, PDBj:1qw4
PDBsum1qw4
PubMed12954642
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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