Structure of PDB 4lwa Chain A Binding Site BS02

Receptor Information
>4lwa 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 IDQ13
InChIInChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1
InChIKeyBGQWILAWEWZMTG-BBRMVZONSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH](OCc1cc(C)cc(N)n1)[CH](N)COCc2cc(C)cc(N)n2
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCC(C(C)OCc2cc(cc(n2)N)C)N
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COC[C@@H]([C@H](C)OCc2cc(cc(n2)N)C)N
ACDLabs 12.01n1c(N)cc(cc1COCC(N)C(OCc2nc(N)cc(c2)C)C)C
CACTVS 3.370C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc2cc(C)cc(N)n2
FormulaC18 H27 N5 O2
Name6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
ChEMBLCHEMBL2430150
DrugBank
ZINCZINC000095921099
PDB chain4lwa Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lwa Structural and biological studies on bacterial nitric oxide synthase inhibitors.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		I218 F235 W238 E243 R247 W329
Binding residue
(residue number reindexed from 1)		I217 F234 W237 E242 R246 W328
Annotation score1
Binding affinityMOAD: Kd=1.1uM
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:4lwa, PDBe:4lwa, PDBj:4lwa
PDBsum4lwa
PubMed24145412
UniProtO34453|NOSO_BACSU Nitric oxide synthase oxygenase (Gene Name=nos)

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