Structure of PDB 4kcm Chain A Binding Site BS03

Receptor Information
>4kcm 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 ID1QF
InChIInChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31)
InChIKeyZAOJVZLLICOZMJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(\c1cccs1)/Nc2ccc(cc2)CCN(CC)Cc3cccc(c3)N/C(=N/[H])/c4cccs4
CACTVS 3.370CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3
ACDLabs 12.01s1cccc1C(=[N@H])Nc2ccc(cc2)CCN(CC)Cc3cc(ccc3)NC(=[N@H])c4sccc4
OpenEye OEToolkits 1.7.6CCN(CCc1ccc(cc1)NC(=N)c2cccs2)Cc3cccc(c3)NC(=N)c4cccs4
FormulaC27 H29 N5 S2
NameN-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
ChEMBLCHEMBL3128247
DrugBank
ZINCZINC000098208010
PDB chain4kcm Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kcm Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
Resolution2.074 Å
Binding residue
(original residue number in PDB)		P565 V567 F584 S585 G586 E592 Y706
Binding residue
(residue number reindexed from 1)		P256 V258 F275 S276 G277 E283 Y397
Annotation score1
Binding affinityMOAD: Ki=0.049uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4kcm, PDBe:4kcm, PDBj:4kcm
PDBsum4kcm
PubMed24447275
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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