Structure of PDB 3nod Chain A Binding Site BS03

Receptor Information
>3nod Chain A (length=414) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATSDSCLGSIMNPKSLTRGPRDKPTPLEE
LLPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIF
ATKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNNG
NIRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEFTQ
LCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYEW
FQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQR
YNILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDHHT
ASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPF
YYYQIEPWKTHIWQ
Ligand information
Ligand IDSCI
InChIInChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
InChIKeyBKGWACHYAMTLAF-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCCN=C(N)S)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(C(=O)O)N)CN=C(N)S
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)O)N)C/N=C(/N)\S
ACDLabs 10.04O=C(O)C(N)CCC/N=C(\S)N
CACTVS 3.341N[C@@H](CCCN=C(N)S)C(O)=O
FormulaC6 H13 N3 O2 S
NameL-THIOCITRULLINE
ChEMBLCHEMBL93247
DrugBankDB03953
ZINCZINC000003873047
PDB chain3nod Chain A Residue 906 [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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PDB3nod Structure of nitric oxide synthase oxygenase dimer with pterin and substrate.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Q257 P344 Y367 E371 D376
Binding residue
(residue number reindexed from 1)		Q175 P262 Y285 E289 D294
Annotation score3
Binding affinityBindingDB: Ki=3600nM
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C112 R115 W284 E289
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:3nod, PDBe:3nod, PDBj:3nod
PDBsum3nod
PubMed9516116
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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