Structure of PDB 6lon Chain C Binding Site BS01

Receptor Information
>6lon Chain C (length=804) Species: 563192 (Bilophila wadsworthia 3_1_6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRQGRERVYKILDRIQFTVPHVDIERARYFTESMRQTEGELLTLRWAKAL
KNVAEKMTVYITPDQLLAGRVGQLGRYGILYPEIDGDFYIEVMKDLPNRE
KSPFQIDPAAAAILMEEIAPYWEGKTYHEHLNKVLPAEIRGVTYHDERGL
KSKFVVSETSSYRSALQWVPDYEKAMKRGFIDIQNEAKAKLAGLDLTNSV
DIWEKKPFLEAMIIVCDAIMIWAKRHAQLARDTAAATSDPVRKQELLRMA
DICEHVPAYPARNFREAVQCQWFVQMFSRIEQKASAIISNGRMDQYLYPY
YKKDIEEGTLTSEEAKELLECMWVDMAQFIDLYINPTGNEFQEGYAHWEA
VTVGGQTPEGEDATNELSYLFLESKREFPMTYPDLAVRIHSRTPDRFLYE
IALTVQDGSGFPKLINDEEVVPLNAIKGCPINEALDYAISGCTETRMPNR
DTYTSGCVYINFATALEMLMNNGRLHYYGDELIGLETGDPTRFQTWEEFY
EAYKAQHINLLQKAFQQQHIVDRLRPQHFAAPLSSVLHNLCMKNMQDLHS
EKIEGGVDYSYFEFLGYATVVDSLAAIKKLVFEEKRLTMREVLDAMNANF
VGYEPIQEMLKNAPCYGNNDPYADSIAKDVDRFTQVEAEKSSRDRGIHVD
VRYVPITSHVPFGKIIAATPNGRVAGFPLADGSSASHGADHNGPTAVLLS
NYHSKNYGMINRASRLLNIKLSPKCVAGEQGAKKIMSIIRTWCDLKLWHL
QFNIVNRDTLLAAQKDPNSYRNLIVRVAGYSAYFCDMSPDLQNDIIDRTE
HADL
Ligand information
Ligand IDLLQ
InChIInChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/t3-/m0/s1
InChIKeyYPFUJZAAZJXMIP-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(C(CS(=O)(=O)O)O)O
OpenEye OEToolkits 2.0.7C([C@@H](CS(=O)(=O)O)O)O
CACTVS 3.385OC[C@H](O)C[S](O)(=O)=O
CACTVS 3.385OC[CH](O)C[S](O)(=O)=O
FormulaC3 H8 O5 S
Name(2~{S})-2,3-bis(oxidanyl)propane-1-sulfonic acid
ChEMBL
DrugBank
ZINCZINC000001603749
PDB chain6lon Chain C Residue 901 [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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PDB6lon Two radical-dependent mechanisms for anaerobic degradation of the globally abundant organosulfur compound dihydroxypropanesulfonate.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R183 L186 Q187 S305 W368 C462 E464 R672
Binding residue
(residue number reindexed from 1)		R163 L166 Q167 S285 W348 C442 E444 R652
Annotation score5
Binding affinityMOAD: Kd=6.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) W368 G461 C462 G799
Catalytic site (residue number reindexed from 1) W348 G441 C442 G779
Enzyme Commision number 4.4.1.41: (2S)-3-sulfopropanediol sulfolyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
Biological Process
GO:0046306 alkanesulfonate catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6lon, PDBe:6lon, PDBj:6lon
PDBsum6lon
PubMed32571930
UniProtE5Y7I4|HPSG_BILW3 (2S)-3-sulfopropanediol sulfolyase (Gene Name=hpsG)

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