Structure of PDB 9it8 Chain A Binding Site BS05

Receptor Information

>9it8 Chain A (length=595) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SWEVGCGAPVPLVKCDENSPYRTITGDCNNRRSPALGAANRALARWLPAE
YEDGLALPFGWTQRKTRNGFRVPLAREVSNKIVGYLDEEGVLDQNRSLLF
MQWGQIVDHDLDFAPETELGSNEHSKTQCEEYCIQGDNCFPIMFPKNDPK
LKTQGKCMPFFRAGFVCPTPPYQSLAREQINAVTSFLDASLVYGSEPSLA
SRLRNLSSPLGLMAVNQEAWDHGLAYLPFNNKKPSPCEFINTTARVPCFL
AGDFRASEQILLATAHTLLLREHNRLARELKKLNPHWNGEKLYQEARKIL
GAFIQIITFRDYLPIVLGSEMQKWIPPYQGYNNSVDPRISNVFTFAFRFG
HMEVPSTVSRLDENYQPWGPEAELPLHTLFFNTWRIIKDGGIDPLVRGLL
AKKSKLMNQDKMVTSELRNKLFQPTHKIHGFDLAAINLQRCRDHGMPGYN
SWRGFCGLSQPKTLKGLQTVLKNKILAKKLMDLYKTPDNIDIWIGGNAEP
MVERGRVGPLLACLLGRQFQQIRDGDRFWWENPGVFTEKQRDSLQKVSFS
RLICDNTHITKVPLHAFQANNYPHDFVDCSTVDKLDLSPWASREN

Ligand information

Ligand ID

OSM

InChI

InChI=1S/CH5NOS/c2-1-4-3/h4H,1-2H2

InChIKey

KONFWJXIYYGXOO-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	C(N)S=O
CACTVS 3.341	NC[S@H]=O
OpenEye OEToolkits 1.5.0	C(N)[S@@H]=O
ACDLabs 10.04	O=SCN
CACTVS 3.341	NC[SH]=O

Formula

C H5 N O S

Name

1-(OXIDOSULFANYL)METHANAMINE

ChEMBL

DrugBank

ZINC

PDB chain

9it8 Chain A Residue 628 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9it8 Crystal structure of the ternary complex of lactoperoxidase with nitric oxide and nitrite ion at 1.95 A resolution
Resolution	1.954 Å
Binding residue (original residue number in PDB)	A225 R271
Binding residue (residue number reindexed from 1)	A225 R271
Annotation score	1

External links

PDB	RCSB:9it8, PDBe:9it8, PDBj:9it8
PDBsum	9it8
PubMed
UniProt	P80025\|PERL_BOVIN Lactoperoxidase (Gene Name=LPO)

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