Structure of PDB 1of0 Chain A Binding Site BS05

Receptor Information
>1of0 Chain A (length=502) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGY
NGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHEPEVKTVVHLHG
GVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMA
LTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFY
PSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINAS
NTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTA
YEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASY
PSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEI
WSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPP
SEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDI
TD
Ligand information
Ligand IDEBS
InChIInChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17-,20-18+
InChIKeyZTOJFFHGPLIVKC-YAFCTCPESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)c1ccc2N(C(/Sc2c1)=N\N=C4/Sc3cc(ccc3N4CC)S(=O)(=O)O)CC
CACTVS 3.341CCN1C(Sc2cc(ccc12)[S](O)(=O)=O)=NN=C3Sc4cc(ccc4N3CC)[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CCN1c2ccc(cc2SC1=NN=C3N(c4ccc(cc4S3)S(=O)(=O)O)CC)S(=O)(=O)O
CACTVS 3.341CCN1\C(Sc2cc(ccc12)[S](O)(=O)=O)=N/N=C/3Sc4cc(ccc4N/3CC)[S](O)(=O)=O
FormulaC18 H18 N4 O6 S4
Name3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM
ChEMBL
DrugBank
ZINCZINC000017781867
PDB chain1of0 Chain A Residue 1518 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1of0 Structural Characterization of a Bacterial Laccase Reaction Cycle
Resolution2.45 Å
Binding residue
(original residue number in PDB)		P226 A227 C322 G323 P384 L386 T415 G417 H419 H497
Binding residue
(residue number reindexed from 1)		P218 A219 C314 G315 P376 L378 T407 G409 H411 H489
Annotation score1
Enzymatic activity
Enzyme Commision number 1.10.3.2: laccase.
1.3.3.5: bilirubin oxidase.
Gene Ontology
Molecular Function
GO:0005507 copper ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0030435 sporulation resulting in formation of a cellular spore
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1of0, PDBe:1of0, PDBj:1of0
PDBsum1of0
PubMed
UniProtP07788|COTA_BACSU Laccase (Gene Name=cotA)

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