Structure of PDB 4fvx Chain B Binding Site BS05
Receptor Information
>4fvx Chain B (length=411) Species:
10116
(Rattus norvegicus) [
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RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand ID
2KJ
InChI
InChI=1S/C8H18N4O3/c1-2-15-12-8(10)11-5-3-4-6(9)7(13)14/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12)/t6-/m0/s1
InChIKey
RVVPNRVWAPOQMA-LURJTMIESA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
CCONC(=N)NCCCC(C(=O)O)N
CACTVS 3.370
CCONC(=N)NCCC[CH](N)C(O)=O
OpenEye OEToolkits 1.7.6
[H]/N=C(\NCCC[C@@H](C(=O)O)N)/NOCC
CACTVS 3.370
CCONC(=N)NCCC[C@H](N)C(O)=O
ACDLabs 12.01
O=C(O)C(N)CCCNC(=[N@H])NOCC
Formula
C8 H18 N4 O3
Name
N~5~-(N-ethoxycarbamimidoyl)-L-ornithine
ChEMBL
DrugBank
ZINC
ZINC000095920513
PDB chain
4fvx Chain B Residue 803 [
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Receptor-Ligand Complex Structure
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PDB
4fvx
Methylated N(omega)-Hydroxy-l-arginine Analogues as Mechanistic Probes for the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
Q478 P565 V567 F584 S585 Y588 E592 D597
Binding residue
(residue number reindexed from 1)
Q171 P258 V260 F277 S278 Y281 E285 D290
Annotation score
2
Binding affinity
MOAD
: Ki=26uM
Enzymatic activity
Catalytic site (original residue number in PDB)
C415 R418 W587 E592
Catalytic site (residue number reindexed from 1)
C108 R111 W280 E285
Enzyme Commision number
1.14.13.39
: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517
nitric-oxide synthase activity
Biological Process
GO:0006809
nitric oxide biosynthetic process
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:4fvx
,
PDBe:4fvx
,
PDBj:4fvx
PDBsum
4fvx
PubMed
23586781
UniProt
P29476
|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)
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