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Structure of PDB 1dd7 Chain A Binding Site BS03

Receptor Information
>1dd7 Chain A (length=295) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPKSLTRGPRDKPTPLEELLPHAIEFINQYYGSFKEAKIEEHLARLEAV
TKEIETTGTYQLTLDELIFATKMAWRNAPRCIGRIQWSNLQVFDARNCST
AQEMFQHICRHILYATNNGNIRSAITVFPQRSDGKHDFRLWNSQLIRYAG
YQTIRGDAATLEFTQLCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPP
DLVLEVTMELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMNVAVLHSF
QKQNVTIMDHHTASESFMKHMQNEYVLSPFYYYQIEPWKTHIWQN
Ligand information
Ligand ID1PM
InChIInChI=1S/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)/t17-/m0/s1
InChIKeyNVYMEDQKBQMAKF-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COC(=O)N1CCN([CH](C1)CC(=O)NCc2ccc3OCOc3c2)c4ccnc(n4)n5ccnc5
CACTVS 3.352COC(=O)N1CCN([C@H](C1)CC(=O)NCc2ccc3OCOc3c2)c4ccnc(n4)n5ccnc5
OpenEye OEToolkits 1.6.1COC(=O)N1CCN(C(C1)CC(=O)NCc2ccc3c(c2)OCO3)c4ccnc(n4)n5ccnc5
OpenEye OEToolkits 1.6.1COC(=O)N1CCN([C@H](C1)CC(=O)NCc2ccc3c(c2)OCO3)c4ccnc(n4)n5ccnc5
FormulaC23 H25 N7 O5
Namemethyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
ChEMBLCHEMBL385324
DrugBank
ZINCZINC000029332358
PDB chain1dd7 Chain A Residue 601 [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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PDB1dd7 Allosteric inhibitors of inducible nitric oxide synthase dimerization discovered via combinatorial chemistry.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Q257 P344 V346 G365 W366 Y485
Binding residue
(residue number reindexed from 1)		Q144 P218 V220 G239 W240 Y283
Annotation score1
Binding affinityMOAD: ic50=28nM
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366
Catalytic site (residue number reindexed from 1) C81 R84 W240
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:1dd7, PDBe:1dd7, PDBj:1dd7
PDBsum1dd7
PubMed10677491
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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