Structure of PDB 1qwc Chain A Binding Site BS04

Receptor Information
>1qwc Chain A (length=420) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPE
DVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQL
KDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHV
KYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDP
ANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPI
RHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVR
DYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKV
TIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEML
NYRLTPSFEYQPDPWNTHVW
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 chain1qwc 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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PDB1qwc Structural basis for the specificity of the nitric-oxide synthase inhibitors W1400 and Nomega-propyl-L-Arg for the inducible and neuronal isoforms.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q478 V567 E592
Binding residue
(residue number reindexed from 1)		Q182 V271 E296
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C119 R122 W291 E296
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:1qwc, PDBe:1qwc, PDBj:1qwc
PDBsum1qwc
PubMed12954642
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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