Structure of PDB 2ors Chain A Binding Site BS02

Receptor Information
>2ors Chain A (length=290) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPKSLTRGPRDKPTPLEELLPHAIEFINQYYGSFKEAKIEEHLARLEAV
TKEIETTGTYQLTLDELIFATKMAWRNAPRCIGRIQWSNLQVFDARNCST
AQEMFQHICRHILYATNNGNIRSAITVFPQRSDGKHDFRLWNSQLIRYAG
YRGDAATLEFTQLCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLV
LEVTMLGLKWYALPAVANMLLEVGGLEFPACPFNGWYMINVAVLHSFQKQ
NVTIMDHHTASESFMKHMQNVLSPFYYYQIEPWKTHIWQN
Ligand information
Ligand ID391
InChIInChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3
InChIKeyQQBNDYARFVOEGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)Oc2ccc(cc2)n3ccnc3)Oc4ccc5c(c4)OCO5
ACDLabs 10.04O4c5ccc(Oc3nc(Oc2ccc(n1ccnc1)cc2)nc(c3)C)cc5OC4
CACTVS 3.341Cc1cc(Oc2ccc3OCOc3c2)nc(Oc4ccc(cc4)n5ccnc5)n1
FormulaC21 H16 N4 O4
Name4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE
ChEMBLCHEMBL390674
DrugBankDB07029
ZINCZINC000016052317
PDB chain2ors Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ors Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q257 P344 V346 Y367
Binding residue
(residue number reindexed from 1)		Q144 P214 V216 Y237
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366
Catalytic site (residue number reindexed from 1) C81 R84 W236
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
GO:0020037 heme binding
Biological Process
GO:0006809 nitric oxide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2ors, PDBe:2ors, PDBj:2ors
PDBsum2ors
PubMed17315988
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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