Structure of PDB 1qw5 Chain A Binding Site BS03

Receptor Information
>1qw5 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 ID14W
InChIInChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
InChIKeyRODUKNYOEVZQPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=N)NCc1cccc(CN)c1
ACDLabs 10.04[N@H]=C(NCc1cccc(c1)CN)C
OpenEye OEToolkits 1.5.0[H]N=C(C)NCc1cccc(c1)CN
OpenEye OEToolkits 1.5.0[H]/N=C(/C)\NCc1cccc(c1)CN
FormulaC10 H15 N3
NameN-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE
ChEMBLCHEMBL107251
DrugBankDB02044
ZINCZINC000003870614
PDB chain1qw5 Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qw5 Structural basis for the specificity of the nitric-oxide synthase inhibitors W1400 and Nomega-propyl-L-Arg for the inducible and neuronal isoforms.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Q257 P344 W366 E371
Binding residue
(residue number reindexed from 1)		Q181 P268 W290 E295
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1qw5, PDBe:1qw5, PDBj:1qw5
PDBsum1qw5
PubMed12954642
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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