Structure of PDB 4d7j Chain A Binding Site BS03

Receptor Information
>4d7j 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 ID0GD
InChIInChI=1S/C21H22FN3/c1-15-11-20(25-21(23)12-15)18-7-5-17(6-8-18)14-24-10-9-16-3-2-4-19(22)13-16/h2-8,11-13,24H,9-10,14H2,1H3,(H2,23,25)
InChIKeyYIRCIVHQWVHKOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(c1)c2ccc(CNCCc3cccc(F)c3)cc2
ACDLabs 12.01Fc1cccc(c1)CCNCc3ccc(c2nc(N)cc(c2)C)cc3
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)c2ccc(cc2)CNCCc3cccc(c3)F
FormulaC21 H22 F N3
Name6-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000263621277
PDB chain4d7j 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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PDB4d7j Nitric Oxide Synthase as a Target for Methicillin-Resistant Staphylococcus Aureus.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		I218 F235 E243 Y357
Binding residue
(residue number reindexed from 1)		I217 F234 E242 Y356
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:4d7j, PDBe:4d7j, PDBj:4d7j
PDBsum4d7j
PubMed26091171
UniProtO34453|NOSO_BACSU Nitric oxide synthase oxygenase (Gene Name=nos)

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