Structure of PDB 4ugc Chain A Binding Site BS03

Receptor Information
>4ugc 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 ID1Q6
InChIInChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m0/s1
InChIKeyFVCUZJIKIIWHJD-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCC(CN)OCc2cc(cc(n2)N)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COC[C@H](CN)OCc2cc(cc(n2)N)C
CACTVS 3.370Cc1cc(N)nc(COC[CH](CN)OCc2cc(C)cc(N)n2)c1
CACTVS 3.370Cc1cc(N)nc(COC[C@H](CN)OCc2cc(C)cc(N)n2)c1
ACDLabs 12.01n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C
FormulaC17 H25 N5 O2
Name6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
ChEMBLCHEMBL2430143
DrugBank
ZINCZINC000095921102
PDB chain4ugc 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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PDB4ugc Inhibitor Bound Crystal Structures of Bacterial Nitric Oxide Synthase.
Resolution1.801 Å
Binding residue
(original residue number in PDB)		I218 F235 N236 W238 E243 W329
Binding residue
(residue number reindexed from 1)		I217 F234 N235 W237 E242 W328
Annotation score1
Binding affinityBindingDB: Kd=1.87e+4nM
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:4ugc, PDBe:4ugc, PDBj:4ugc
PDBsum4ugc
PubMed26062720
UniProtO34453|NOSO_BACSU Nitric oxide synthase oxygenase (Gene Name=nos)

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