Structure of PDB 5g6k Chain A Binding Site BS02

Receptor Information
>5g6k 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
IEAFSDLELKWYGVPIVSDMKLEVGGIHYNAAPFNGWYMGTEIGARNLAD
EKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVD
HHTAASQFKRFEEQAEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIV
KPNYFYQDKPYE
Ligand information
Ligand IDM94
InChIInChI=1S/C19H21N3O/c1-21-10-9-14-3-2-4-17(11-14)23-13-15-5-6-16-7-8-19(20)22-18(16)12-15/h2-8,11-12,21H,9-10,13H2,1H3,(H2,20,22)
InChIKeyIHPWSPZSFKTYCX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNCCc1cccc(c1)OCc2ccc3ccc(nc3c2)N
CACTVS 3.385CNCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
FormulaC19 H21 N3 O
Name7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine
ChEMBLCHEMBL3736584
DrugBank
ZINCZINC000263620552
PDB chain5g6k Chain A Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g6k Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors.
Resolution1.951 Å
Binding residue
(original residue number in PDB)		H128 V218 W238 E243
Binding residue
(residue number reindexed from 1)		H127 V217 W237 E242
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:5g6k, PDBe:5g6k, PDBj:5g6k
PDBsum5g6k
PubMed27607918
UniProtO34453|NOSO_BACSU Nitric oxide synthase oxygenase (Gene Name=nos)

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