Structure of PDB 4fvx Chain A Binding Site BS03

Receptor Information
>4fvx Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
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 A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		Q169 P256 V258 F275 S276 Y279 E283 D288
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) C106 R109 W278 E283
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)

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