Structure of PDB 4kcl Chain B Binding Site BS05

Receptor Information
>4kcl 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 IDH44
InChIInChI=1S/C25H25N5S2/c26-24(22-6-2-14-31-22)29-20-10-8-18(9-11-20)12-13-28-17-19-4-1-5-21(16-19)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30)
InChIKeyRWYJTZOFPFOVAE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccc3)c2)cc1)c4sccc4
OpenEye OEToolkits 1.7.6[H]/N=C(/c1cccs1)\Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N/[H])/c4cccs4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=N)c2cccs2)CNCCc3ccc(cc3)NC(=N)c4cccs4
ACDLabs 12.01s1cccc1C(=[N@H])Nc2ccc(cc2)CCNCc3cc(ccc3)NC(=[N@H])c4sccc4
FormulaC25 H25 N5 S2
NameN-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
ChEMBLCHEMBL3128246
DrugBank
ZINCZINC000098208984
PDB chain4kcl 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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PDB4kcl Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		P565 V567 F584 S585 G586 W587 E592
Binding residue
(residue number reindexed from 1)		P258 V260 F277 S278 G279 W280 E285
Annotation score1
Binding affinityMOAD: Ki=0.005uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4kcl, PDBe:4kcl, PDBj:4kcl
PDBsum4kcl
PubMed24447275
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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