Structure of PDB 4ugh Chain A Binding Site BS03

Receptor Information
>4ugh 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 ID4V4
InChIInChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)
InChIKeyMIKRWQRFDGLBCF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(c2)N(C)CCNC
CACTVS 3.385CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1
FormulaC18 H26 N4
NameN1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1,N2-dimethylethane-1,2-diamine
ChEMBLCHEMBL3586656
DrugBank
ZINCZINC000261137293
PDB chain4ugh Chain A Residue 1367 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ugh Inhibitor Bound Crystal Structures of Bacterial Nitric Oxide Synthase.
Resolution1.994 Å
Binding residue
(original residue number in PDB)		H128 Q129 I218 F235 E243
Binding residue
(residue number reindexed from 1)		H127 Q128 I217 F234 E242
Annotation score1
Binding affinityBindingDB: Kd=5.046e+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:4ugh, PDBe:4ugh, PDBj:4ugh
PDBsum4ugh
PubMed26062720
UniProtO34453|NOSO_BACSU Nitric oxide synthase oxygenase (Gene Name=nos)

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