Structure of PDB 1df1 Chain A Binding Site BS04

Receptor Information
>1df1 Chain A (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 IDITU
InChIInChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
InChIKeyVFIZBHJTOHUOEK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCSC(=N)N
CACTVS 3.341CCSC(N)=N
ACDLabs 10.04[N@H]=C(SCC)N
FormulaC3 H8 N2 S
NameETHYLISOTHIOUREA
ChEMBLCHEMBL321691
DrugBankDB02234
ZINCZINC000003806245
PDB chain1df1 Chain A Residue 899 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1df1 N-terminal domain swapping and metal ion binding in nitric oxide synthase dimerization.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		P344 V346 F363 W366 E371
Binding residue
(residue number reindexed from 1)		P268 V270 F287 W290 E295
Annotation score1
Binding affinityBindingDB: Ki=5.2nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1df1, PDBe:1df1, PDBj:1df1
PDBsum1df1
PubMed10562539
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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