Structure of PDB 4fw0 Chain A Binding Site BS03

Receptor Information
>4fw0 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 ID5KJ
InChIInChI=1S/C7H16N4O3/c1-11(7(9)10-14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13)/t5-/m0/s1
InChIKeyAUQNEMXAWPGGNP-YFKPBYRVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(N)CCCN(C(=[N@H])NO)C
CACTVS 3.370CN(CCC[C@H](N)C(O)=O)C(=N)NO
OpenEye OEToolkits 1.7.6CN(CCCC(C(=O)O)N)C(=N)NO
CACTVS 3.370CN(CCC[CH](N)C(O)=O)C(=N)NO
OpenEye OEToolkits 1.7.6[H]/N=C(\NO)/N(C)CCC[C@@H](C(=O)O)N
FormulaC7 H16 N4 O3
NameN~5~-(N-hydroxycarbamimidoyl)-N~5~-methyl-L-ornithine
ChEMBL
DrugBank
ZINCZINC000095920514
PDB chain4fw0 Chain A Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4fw0 Methylated N(omega)-Hydroxy-l-arginine Analogues as Mechanistic Probes for the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction
Resolution1.95 Å
Binding residue
(original residue number in PDB)		P565 G586 Y588 E592 D597
Binding residue
(residue number reindexed from 1)		P256 G277 Y279 E283 D288
Annotation score2
Binding affinityMOAD: Ki>10mM
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:4fw0, PDBe:4fw0, PDBj:4fw0
PDBsum4fw0
PubMed23586781
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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