Structure of PDB 1k2u Chain B Binding Site BS05

Receptor Information
>1k2u 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 IDTFM
InChIInChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
InChIKeyLCMOXIFARISMOH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCSC(=Nc1ccc(cc1)C(F)(F)F)N
CACTVS 3.341CCSC(N)=Nc1ccc(cc1)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1ccc(\N=C(/SCC)N)cc1
FormulaC10 H11 F3 N2 S
NameS-ETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]ISOTHIOUREA
ChEMBLCHEMBL323542
DrugBankDB02991
ZINCZINC000003872533
PDB chain1k2u Chain B Residue 2820 [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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PDB1k2u Crystal structure of constitutive endothelial nitric oxide synthase: a paradigm for pterin function involving a novel metal center
Resolution2.2 Å
Binding residue
(original residue number in PDB)		P565 V567 F584 W587 E592
Binding residue
(residue number reindexed from 1)		P258 V260 F277 W280 E285
Annotation score1
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:1k2u, PDBe:1k2u, PDBj:1k2u
PDBsum1k2u
PubMed
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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