Structure of PDB 2oro Chain A Binding Site BS02

Receptor Information
>2oro Chain A (length=313) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPKSLTRGPRDKPTPLEELLPHAIEFINQYYGSFKEAKIEEHLARLEAV
TKEIETTGTYQLTLDELIFATKMAWRNAPRCIGRIQWSNLQVFDARNCST
AQEMFQHICRHILYATNNGNIRSAITVFPQRSDGKHDFRLWNSQLIRYAG
YQMPDGTIRGDAATLEFTQLCIDLGWKPRYGRFDVLPLVLQADGQDPEVF
EIPPDLVLEVTMEYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGW
YMGNILEEINVAVLHSFQKQNVTIMDHHTASESFMKHMQNEYVLSPFYYY
QIEPWKTHIWQNE
Ligand information
Ligand ID228
InChIInChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1
InChIKeyLBCGUKCXRVUULK-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc(nc(n1)n2ccnc2)N3CCC[CH]3C(=O)NCCc4ccc5OCOc5c4
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)n2ccnc2)N3CCCC3C(=O)NCCc4ccc5c(c4)OCO5
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)n2ccnc2)N3CCC[C@@H]3C(=O)NCCc4ccc5c(c4)OCO5
CACTVS 3.341Cc1cc(nc(n1)n2ccnc2)N3CCC[C@@H]3C(=O)NCCc4ccc5OCOc5c4
ACDLabs 10.04O=C(NCCc1ccc2OCOc2c1)C5N(c3nc(nc(c3)C)n4ccnc4)CCC5
FormulaC22 H24 N6 O3
NameN-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE
ChEMBLCHEMBL376632
DrugBankDB06916
ZINCZINC000034951255
PDB chain2oro 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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PDB2oro 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 M368
Binding residue
(residue number reindexed from 1)		Q144 P228 V230 Y251 M252
Annotation score1
Binding affinityMOAD: ic50=0.29nM
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366
Catalytic site (residue number reindexed from 1) C81 R84 W250
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:2oro, PDBe:2oro, PDBj:2oro
PDBsum2oro
PubMed17315988
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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