Structure of PDB 5g68 Chain A Binding Site BS04

Receptor Information
>5g68 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 IDML6
InChIInChI=1S/C19H20FN3/c20-17-5-1-3-14(11-17)4-2-10-22-13-15-6-7-16-8-9-19(21)23-18(16)12-15/h1,3,5-9,11-12,22H,2,4,10,13H2,(H2,21,23)
InChIKeyQIPUHKWELQSESM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCCNCc2ccc3ccc(nc3c2)N
CACTVS 3.385Nc1ccc2ccc(CNCCCc3cccc(F)c3)cc2n1
ACDLabs 12.01Fc1cccc(c1)CCCNCc2cc3nc(ccc3cc2)N
FormulaC19 H20 F N3
Name7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-amine
ChEMBLCHEMBL3139608
DrugBank
ZINCZINC000098209181
PDB chain5g68 Chain A Residue 905 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g68 Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		N103 R189 L191 V192 I193 E194
Binding residue
(residue number reindexed from 1)		N102 R188 L190 V191 I192 E193
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:5g68, PDBe:5g68, PDBj:5g68
PDBsum5g68
PubMed27607918
UniProtO34453|NOSO_BACSU Nitric oxide synthase oxygenase (Gene Name=nos)

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