Structure of PDB 3eai Chain B Binding Site BS03

Receptor Information
>3eai Chain B (length=421) 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
YVLSPFYYYQIEPWKTHIWQN
Ligand information
Ligand ID328
InChIInChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)
InChIKeySZUVGMCKKLJAFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccnc(c1)NC2CCN(CC2)C(=O)c3ccc(cc3)C#N
ACDLabs 10.04O=C(c1ccc(C#N)cc1)N3CCC(Nc2nccc(OC)c2)CC3
CACTVS 3.341COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3)C#N)c1
FormulaC19 H20 N4 O2
Name4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile
ChEMBLCHEMBL114500
DrugBankDB07002
ZINCZINC000003820258
PDB chain3eai Chain B Residue 2905 [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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PDB3eai Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q257 R260 Y341 P344 F363 W366 E371 D376 R382
Binding residue
(residue number reindexed from 1)		Q181 R184 Y265 P268 F287 W290 E295 D300 R306
Annotation score1
Binding affinityMOAD: ic50=0.074uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3eai, PDBe:3eai, PDBj:3eai
PDBsum3eai
PubMed18849972
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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