Structure of PDB 4kcn Chain A Binding Site BS04

Receptor Information
>4kcn 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 ID5H3
InChIInChI=1S/C20H20FN3S/c21-17-6-1-4-15(12-17)9-10-23-14-16-5-2-7-18(13-16)24-20(22)19-8-3-11-25-19/h1-8,11-13,23H,9-10,14H2,(H2,22,24)
InChIKeyQJSHZJYEBIUVCD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCNCc2cccc(c2)NC(=N)c3cccs3
ACDLabs 12.01Fc1cccc(c1)CCNCc2cc(ccc2)NC(=[N@H])c3sccc3
OpenEye OEToolkits 1.7.6[H]/N=C(\c1cccs1)/Nc2cccc(c2)CNCCc3cccc(c3)F
CACTVS 3.370Fc1cccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c1
FormulaC20 H20 F N3 S
NameN-[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide
ChEMBLCHEMBL3125048
DrugBank
ZINCZINC000098208518
PDB chain4kcn Chain A Residue 805 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kcn Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		P565 V567 F584 S585 G586 E592
Binding residue
(residue number reindexed from 1)		P256 V258 F275 S276 G277 E283
Annotation score1
Binding affinityMOAD: Ki=0.011uM
BindingDB: Ki=11nM
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:4kcn, PDBe:4kcn, PDBj:4kcn
PDBsum4kcn
PubMed24447275
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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