Structure of PDB 1r35 Chain A Binding Site BS03

Receptor Information
>1r35 Chain A (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 A Residue 800 [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 P344 V346 W366 Y367 E371 D376
Binding residue
(residue number reindexed from 1)		Q174 P261 V263 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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