Structure of PDB 1qw5 Chain B Binding Site BS03
Receptor Information
>1qw5 Chain B (length=419) Species:
10090
(Mus musculus) [
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QYVRIKNWGSGEILHDTLHHKATSDFTCKSKSCLGSIMNPKSLTRGPRDK
PTPLEELLPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLT
LDELIFATKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHIL
YATNNGNIRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAA
TLEFTQLCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTME
HPKYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRD
FCDTQRYNILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVT
IMDHHTASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLN
YVLSPFYYYQIEPWKTHIW
Ligand information
Ligand ID
14W
InChI
InChI=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)
InChIKey
RODUKNYOEVZQPR-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
CC(=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
Formula
C10 H15 N3
Name
N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE
ChEMBL
CHEMBL107251
DrugBank
DB02044
ZINC
ZINC000003870614
PDB chain
1qw5 Chain B Residue 904 [
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Receptor-Ligand Complex Structure
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PDB
1qw5
Structural basis for the specificity of the nitric-oxide synthase inhibitors W1400 and Nomega-propyl-L-Arg for the inducible and neuronal isoforms.
Resolution
2.7 Å
Binding residue
(original residue number in PDB)
Q257 V346 W366 E371
Binding residue
(residue number reindexed from 1)
Q181 V270 W290 E295
Annotation score
1
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:1qw5
,
PDBe:1qw5
,
PDBj:1qw5
PDBsum
1qw5
PubMed
12954642
UniProt
P29477
|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)
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