Structure of PDB 5xem Chain A Binding Site BS01

Receptor Information
>5xem Chain A (length=302) Species: 190304 (Fusobacterium nucleatum subsp. nucleatum ATCC 25586) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLANSVIDLIGNTPLVKINNIDTFGNEIYVKLEGSNPGRSTKDRIALKMI
EEAEKEGLIDKDTVIIEATSGNTGIGLAMICAVKNYKLKIVMPDTMSIER
IQLMRAYGTEVILTDGSLGMKACLEKLEELKKNEKKYFVPNQFTNVNNPK
AHYETTAEEILKDLNNKVDVFICGTGTGGSFSGTAKKLKEKLPNIKTFPV
EPASSPLLSKGYIGPHKIQGMGMSIGGIPAVYDGSLADDILVCEDDDAFE
MMRELSFKEGILGGISTGATFKAALDYSKENADKGLKIVVLSTDSGEKYL
SN
Ligand information
Ligand ID85F
InChIInChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKeyDWPCPZJAHOETAG-IMJSIDKUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C([C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N
CACTVS 3.385N[CH](CSC[CH](N)C(O)=O)C(O)=O
CACTVS 3.385N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C(C(C(=O)O)N)SCC(C(=O)O)N
FormulaC6 H12 N2 O4 S
Name(2R)-2-azanyl-3-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-propanoic acid;
L-Lanthionine
ChEMBL
DrugBank
ZINCZINC000001730666
PDB chain5xem Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xem Purification, crystallization and preliminary X-ray analysis of two hydrogen sulfide-producing enzymes from Fusobacterium nucleatum.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		K42 T69 S70 N72 T73 M120 Q142 G176 T177 G220 M221 G222 S224
Binding residue
(residue number reindexed from 1)		K42 T69 S70 N72 T73 M120 Q142 G176 T177 G220 M221 G222 S224
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.47: cysteine synthase.
Gene Ontology
Molecular Function
GO:0004124 cysteine synthase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
GO:0080146 L-cysteine desulfhydrase activity
Biological Process
GO:0006534 cysteine metabolic process
GO:0006535 cysteine biosynthetic process from serine
GO:0009069 serine family amino acid metabolic process
GO:0044272 sulfur compound biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xem, PDBe:5xem, PDBj:5xem
PDBsum5xem
PubMed
UniProtQ8RE94

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