Structure of PDB 3ebd Chain B Binding Site BS03

Receptor Information
>3ebd 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 ID329
InChIInChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1
InChIKeyTUOXPJFCQDMQOX-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CN=C(c2c(ccs2)O1)N
ACDLabs 10.04N1=C(N)c2sccc2OC(C1)C
OpenEye OEToolkits 1.5.0C[C@H]1CN=C(c2c(ccs2)O1)N
CACTVS 3.341C[C@H]1CN=C(N)c2sccc2O1
CACTVS 3.341C[CH]1CN=C(N)c2sccc2O1
FormulaC8 H10 N2 O S
Name(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
ChEMBLCHEMBL1221702
DrugBankDB07003
ZINCZINC000000026310
PDB chain3ebd Chain B Residue 2903 [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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PDB3ebd Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		P344 A345 V346 F363 N364 E371
Binding residue
(residue number reindexed from 1)		P268 A269 V270 F287 N288 E295
Annotation score1
Binding affinityMOAD: ic50=0.04uM
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:3ebd, PDBe:3ebd, PDBj:3ebd
PDBsum3ebd
PubMed18849972
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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