Structure of PDB 4yvn Chain A Binding Site BS04

Receptor Information
>4yvn Chain A (length=505) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGY
NGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHEEPEVKTVVHL
HGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHA
MALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSL
FYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVIN
ASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDF
TAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLA
SYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTT
EIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPP
PPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPM
DITDP
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 chain4yvn Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yvn Crystal structure of CotA laccase complexed with 2,2-azinobis-(3-ethylbenzothiazoline-6-sulfonate) at a novel binding site
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S360 H363 T406 R429 L431 W463 R476 A478 A479 T480
Binding residue
(residue number reindexed from 1)		S354 H357 T400 R423 L425 W457 R470 A472 A473 T474
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:4yvn, PDBe:4yvn, PDBj:4yvn
PDBsum4yvn
PubMed27050268
UniProtP07788|COTA_BACSU Laccase (Gene Name=cotA)

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