Structure of PDB 3ebd Chain A Binding Site BS03

Receptor Information
>3ebd Chain A (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 A Residue 903 [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)		Q257 P344 V346 F363 N364 G365 E371
Binding residue
(residue number reindexed from 1)		Q181 P268 V270 F287 N288 G289 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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