Structure of PDB 1k2r Chain B Binding Site BS05

Receptor Information
>1k2r Chain B (length=410) 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
PDPWNTHVWK
Ligand information
Ligand IDNRG
InChIInChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
InChIKeyMRAUNPAHJZDYCK-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCCNC(=N)N[N+]([O-])=O)C(O)=O
ACDLabs 10.04[O-][N+](=O)NC(=[N@H])NCCCC(C(=O)O)N
CACTVS 3.341N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.5.0[H]/N=C(\NCCC[C@@H](C(=O)O)N)/N[N+](=O)[O-]
OpenEye OEToolkits 1.5.0[H]N=C(NCCCC(C(=O)O)N)N[N+](=O)[O-]
FormulaC6 H13 N5 O4
NameN-OMEGA-NITRO-L-ARGININE;
NNA
ChEMBLCHEMBL227744
DrugBankDB04223
ZINCZINC000019796052
PDB chain1k2r Chain B Residue 2775 [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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PDB1k2r Crystal structure of constitutive endothelial nitric oxide synthase: a paradigm for pterin function involving a novel metal center
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Q478 V567 S585 G586 W587 Y588 E592 D597
Binding residue
(residue number reindexed from 1)		Q171 V260 S278 G279 W280 Y281 E285 D290
Annotation score2
Binding affinityBindingDB: IC50=5000nM,Ki=610nM
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
GO:0020037 heme binding
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1k2r, PDBe:1k2r, PDBj:1k2r
PDBsum1k2r
PubMed
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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