Structure of PDB 4kci Chain B Binding Site BS05

Receptor Information
>4kci 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 ID1QE
InChIInChI=1S/C24H22N4S2/c25-23(21-9-3-13-29-21)27-19-7-1-5-17(15-19)11-12-18-6-2-8-20(16-18)28-24(26)22-10-4-14-30-22/h1-10,13-16H,11-12H2,(H2,25,27)(H2,26,28)
InChIKeyMNMWXAHXXVXJBB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=N)c2cccs2)CCc3cccc(c3)NC(=N)c4cccs4
OpenEye OEToolkits 1.7.6[H]/N=C(\Nc1cc(ccc1)CCc2cc(ccc2)N/C(=N/[H])/c3sccc3)/c4sccc4
CACTVS 3.370N=C(Nc1cccc(CCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
ACDLabs 12.01s1cccc1C(=[N@H])Nc2cccc(c2)CCc3cc(ccc3)NC(=[N@H])c4sccc4
FormulaC24 H22 N4 S2
NameN,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide
ChEMBLCHEMBL3128241
DrugBank
ZINCZINC000098208009
PDB chain4kci Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kci Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		M336 P565 V567 F584 S585 G586 E592
Binding residue
(residue number reindexed from 1)		M38 P258 V260 F277 S278 G279 E285
Annotation score1
Binding affinityMOAD: Ki=0.739uM
BindingDB: Ki=739nM
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
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Biological Process
External links
PDB RCSB:4kci, PDBe:4kci, PDBj:4kci
PDBsum4kci
PubMed24447275
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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