Structure of PDB 6xk3 Chain A Binding Site BS02

Receptor Information
>6xk3 Chain A (length=362) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEKEILWNEAKAFIAACYQELGKAAEVKDRLADIKSEIDLTGSYVHTKEE
LEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETAT
NNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSL
TAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPD
IEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLAD
EKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVD
HHTAASQFKRFEEQAEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIV
KPNYFYQDKPYE
Ligand information
Ligand IDV4V
InChIInChI=1S/C23H22N4O/c24-23-10-9-19-8-7-18(13-22(19)27-23)16-28-21-6-3-4-17(12-21)14-25-15-20-5-1-2-11-26-20/h1-13,25H,14-16H2,(H2,24,27)
InChIKeyMZJVFMHLRQGSTA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4(N)ccc1c(cc(cc1)COc2cc(ccc2)CNCc3ccccn3)n4
OpenEye OEToolkits 2.0.7c1ccnc(c1)CNCc2cccc(c2)OCc3ccc4ccc(nc4c3)N
CACTVS 3.385Nc1ccc2ccc(COc3cccc(CNCc4ccccn4)c3)cc2n1
FormulaC23 H22 N4 O
Name7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain6xk3 Chain A Residue 906 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xk3 Selective Anti-MRSA inhibitors targeting Nitric Oxide Synthase
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I218 W238 E243 R247 W329
Binding residue
(residue number reindexed from 1)		I217 W237 E242 R246 W328
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C66 R69 W238 E243
Catalytic site (residue number reindexed from 1) C65 R68 W237 E242
Enzyme Commision number 1.14.14.47: nitric-oxide synthase (flavodoxin).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006809 nitric oxide biosynthetic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6xk3, PDBe:6xk3, PDBj:6xk3
PDBsum6xk3
PubMed
UniProtO34453|NOSO_BACSU Nitric oxide synthase oxygenase (Gene Name=nos)

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