Structure of PDB 1r35 Chain B Binding Site BS03

Receptor Information
>1r35 Chain B (length=413) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATSSCLGSIMNPKSLTRGPRDKPTPLEEL
LPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFA
TKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNNGN
IRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEFTQL
CIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYEWF
QELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRY
NILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDHHTA
SESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFY
YYQIEPWKTHIWQ
Ligand information
Ligand IDI58
InChIInChI=1S/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7+/m1/s1
InChIKeyLTCJJIZTKXNFGK-RQJHMYQMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=N)NCC[C@@H](F)C[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0[H]N=C(C)NCCC(CC(C(=O)O)N)F
ACDLabs 10.04FC(CCNC(=[N@H])C)CC(N)C(=O)O
CACTVS 3.341CC(=N)NCC[CH](F)C[CH](N)C(O)=O
OpenEye OEToolkits 1.5.0[H]/N=C(/C)\NCC[C@H](C[C@@H](C(=O)O)N)F
FormulaC8 H16 F N3 O2
Name4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE
ChEMBL
DrugBank
ZINCZINC000005830821
PDB chain1r35 Chain B Residue 1800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1r35 4-Fluorinated L-lysine analogs as selective i-NOS inhibitors: methodology for introducing fluorine into the lysine side chain.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q257 W366 Y367 E371 D376
Binding residue
(residue number reindexed from 1)		Q174 W283 Y284 E288 D293
Annotation score1
Binding affinityMOAD: ic50=6.09uM
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C111 R114 W283 E288
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1r35, PDBe:1r35, PDBj:1r35
PDBsum1r35
PubMed14599013
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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