Structure of PDB 4d3i Chain A Binding Site BS02

Receptor Information
>4d3i Chain A (length=363) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEEKEILWNEAKAFIAACYQELGKAAEVKDRLADIKSEIDLTGSYVHTKE
ELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETA
TNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCS
LTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHP
DIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLA
DEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIV
DHHTAASQFKRFEEQAEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSI
VKPNYFYQDKPYE
Ligand information
Ligand ID1ET
InChIInChI=1S/C23H29N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6,14,24H2,1-2H3,(H2,25,27)(H2,26,28)
InChIKeyJCCJTHWRJDOXTL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3cc(cc(n3)N)C
CACTVS 3.370Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
ACDLabs 12.01n1c(N)cc(cc1CCc2cc(cc(c2)CN)CCc3nc(N)cc(c3)C)C
FormulaC23 H29 N5
Name6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
ChEMBLCHEMBL2326360
DrugBank
ZINCZINC000095582299
PDB chain4d3i 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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PDB4d3i Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		F235 E243 R247 W329
Binding residue
(residue number reindexed from 1)		F235 E243 R247 W329
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C66 R69 W238 E243
Catalytic site (residue number reindexed from 1) C66 R69 W238 E243
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:4d3i, PDBe:4d3i, PDBj:4d3i
PDBsum4d3i
PubMed25522110
UniProtO34453|NOSO_BACSU Nitric oxide synthase oxygenase (Gene Name=nos)

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