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BioLiP

Structure of PDB 4ug6 Chain A Binding Site BS05

Receptor Information
>4ug6 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 IDPOL
InChIInChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
InChIKeyBDERNNFJNOPAEC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCO
ACDLabs 10.04OCCC
FormulaC3 H8 O
NameN-PROPANOL;
1-PROPONOL
ChEMBLCHEMBL14687
DrugBankDB03175
ZINCZINC000000895969
PDB chain4ug6 Chain A Residue 908 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ug6 Inhibitor Bound Crystal Structures of Bacterial Nitric Oxide Synthase.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		D166 Y255 K257
Binding residue
(residue number reindexed from 1)		D165 Y254 K256
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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Cellular Component
External links
PDB RCSB:4ug6, PDBe:4ug6, PDBj:4ug6
PDBsum4ug6
PubMed26062720
UniProtO34453|NOSO_BACSU Nitric oxide synthase oxygenase (Gene Name=nos)

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