Structure of PDB 4ugs Chain A Binding Site BS03

Receptor Information
>4ugs 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 IDH36
InChIInChI=1S/C24H22N4O2S2/c25-23(21-9-3-13-31-21)27-17-5-1-7-19(15-17)29-11-12-30-20-8-2-6-18(16-20)28-24(26)22-10-4-14-32-22/h1-10,13-16H,11-12H2,(H2,25,27)(H2,26,28)
InChIKeyFJVFGYSUSVNZDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N=C(Nc1cccc(OCCOc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
ACDLabs 12.01s1cccc1C(=[N@H])Nc4cccc(OCCOc3cc(NC(=[N@H])c2sccc2)ccc3)c4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OCCOc2cccc(c2)NC(=N)c3cccs3)NC(=N)c4cccs4
OpenEye OEToolkits 1.7.6[H]/N=C(\Nc1cc(ccc1)OCCOc2cc(ccc2)N/C(=N/[H])/c3sccc3)/c4sccc4
FormulaC24 H22 N4 O2 S2
NameN,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide
ChEMBLCHEMBL3128243
DrugBank
ZINCZINC000098208982
PDB chain4ugs 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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PDB4ugs Inhibitor Bound Crystal Structures of Bacterial Nitric Oxide Synthase.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		H128 P216 I218 F235 N236 G237 E243 Y357
Binding residue
(residue number reindexed from 1)		H127 P215 I217 F234 N235 G236 E242 Y356
Annotation score1
Binding affinityBindingDB: Kd=1.27e+5nM
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:4ugs, PDBe:4ugs, PDBj:4ugs
PDBsum4ugs
PubMed26062720
UniProtO34453|NOSO_BACSU Nitric oxide synthase oxygenase (Gene Name=nos)

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