Structure of PDB 4ugr Chain A Binding Site BS03

Receptor Information
>4ugr 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 ID6E5
InChIInChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1
InChIKeyGPVRORSBZUBDJB-DQEYMECFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=N)c2cccs2)COCC3CC(CN3)OCc4cccc(c4)NC(=N)c5cccs5
CACTVS 3.385N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5
OpenEye OEToolkits 1.7.6[H]/N=C(/c1cccs1)\Nc2cccc(c2)COC[C@@H]3C[C@@H](CN3)OCc4cccc(c4)N/C(=N\[H])/c5cccs5
ACDLabs 12.01s1cccc1C(=[N@H])Nc2cccc(c2)COCC5NCC(OCc3cc(ccc3)NC(=[N@H])c4sccc4)C5
CACTVS 3.385N=C(Nc1cccc(COC[CH]2C[CH](CN2)OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5
FormulaC29 H31 N5 O2 S2
NameN-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide
ChEMBLCHEMBL3325614
DrugBank
ZINCZINC000098208545
PDB chain4ugr 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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PDB4ugr Inhibitor Bound Crystal Structures of Bacterial Nitric Oxide Synthase.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		H128 P216 I218 D220 F235 N236 G237 E243 K360
Binding residue
(residue number reindexed from 1)		H127 P215 I217 D219 F234 N235 G236 E242 K359
Annotation score1
Binding affinityBindingDB: Kd=1.10e+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:4ugr, PDBe:4ugr, PDBj:4ugr
PDBsum4ugr
PubMed26062720
UniProtO34453|NOSO_BACSU Nitric oxide synthase oxygenase (Gene Name=nos)

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