Structure of PDB 3e7i Chain B Binding Site BS03

Receptor Information
>3e7i Chain B (length=420) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATSDFTCKSKSCLGSIMNPKSLTRGPRDK
PTPLEELLPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLT
LDELIFATKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHIL
YATNNGNIRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAA
TLEFTQLCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTME
HPKYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRD
FCDTQRYNILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVT
IMDHHTASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLN
YVLSPFYYYQIEPWKTHIWQ
Ligand information
Ligand IDB2
InChIInChI=1S/C12H10FN3S/c13-7-3-1-4-8-10(7)11(14)16-12(15-8)9-5-2-6-17-9/h1-6,12,15H,(H2,14,16)/t12-/m1/s1
InChIKeyOGKZGPSVQKXXOY-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=N[CH](Nc2cccc(F)c12)c3sccc3
CACTVS 3.341NC1=N[C@@H](Nc2cccc(F)c12)c3sccc3
ACDLabs 10.04Fc3c1c(NC(N=C1N)c2sccc2)ccc3
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)F)C(=NC(N2)c3cccs3)N
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)F)C(=N[C@@H](N2)c3cccs3)N
FormulaC12 H10 F N3 S
Name(2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMINE
ChEMBL
DrugBank
ZINCZINC000058583345
PDB chain3e7i Chain B Residue 2906 [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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PDB3e7i Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Q257 P344 A345 G365 W366 E371
Binding residue
(residue number reindexed from 1)		Q181 P268 A269 G289 W290 E295
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C118 R121 W290 E295
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:3e7i, PDBe:3e7i, PDBj:3e7i
PDBsum3e7i
PubMed18849972
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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