Structure of PDB 4fvx Chain B Binding Site BS05

Receptor Information
>4fvx Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand ID2KJ
InChIInChI=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
InChIKeyRVVPNRVWAPOQMA-LURJTMIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCONC(=N)NCCCC(C(=O)O)N
CACTVS 3.370CCONC(=N)NCCC[CH](N)C(O)=O
OpenEye OEToolkits 1.7.6[H]/N=C(\NCCC[C@@H](C(=O)O)N)/NOCC
CACTVS 3.370CCONC(=N)NCCC[C@H](N)C(O)=O
ACDLabs 12.01O=C(O)C(N)CCCNC(=[N@H])NOCC
FormulaC8 H18 N4 O3
NameN~5~-(N-ethoxycarbamimidoyl)-L-ornithine
ChEMBL
DrugBank
ZINCZINC000095920513
PDB chain4fvx Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4fvx Methylated N(omega)-Hydroxy-l-arginine Analogues as Mechanistic Probes for the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction
Resolution2.0 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 score2
Binding affinityMOAD: 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
PDBsum4fvx
PubMed23586781
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

[Back to BioLiP]