Structure of PDB 6l0q Chain A Binding Site BS01

Receptor Information
>6l0q Chain A (length=382) Species: 272557 (Aeropyrum pernix K1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALADISGYLDVLDSVRGFSYLENAREVLRSGEARCLGNPRSEPEYVKALY
VIGASRIPVGDGCSHTLEELGVFDISVPGEMVFPSPLDFFERGKPTPLVR
SRLQLPNGVRVWLKLEWYNPFSLSVADRPAVEIISRLSRRVEKGSLVADA
TSSNFGVALSAVARLYGYRARVYLPGAAEEFGKLLPRLLGAQVIVDPEAP
STVHLLPRVMKDSKNEGFVHVNQYYNDANFEAHMRGTAREIFVQSRRGGL
ALRGVAGSLGTSGHMSAAAFYLQSVDPSIRAVLVQPAQGDSIPGIRRVET
GMLWINMLDISYTLAEVTLEEAMEAVVEVARSDGLVIGPSGGAAVKALAK
KAAEGDLEPGDYVVVVPDTGFKYLSLVQNALE
Ligand information
Ligand IDE1U
InChIInChI=1S/C11H16N2O11P2/c1-6-10(14)8(7(2-12-6)4-23-25(17,18)19)3-13-9(11(15)16)5-24-26(20,21)22/h2-3,9,14H,4-5H2,1H3,(H,15,16)(H2,17,18,19)(H2,20,21,22)/t9-/m0/s1
InChIKeyOWXVBOWGCHCIMU-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CO[P](O)(O)=O)C(O)=O)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CO[P](O)(O)=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(COP(=O)(O)O)C(=O)O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](COP(=O)(O)O)C(=O)O)O
FormulaC11 H16 N2 O11 P2
Name(2S)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phosphonooxy-propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6l0q Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6l0q Identification of amino acid residues important for recognition of O-phospho-l-serine substrates by cysteine synthase.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		T152 S153 N155 F156 T203 Q224 Y225 G261 T262 S263 H265 G295 S341 P368
Binding residue
(residue number reindexed from 1)		T151 S152 N154 F155 T202 Q223 Y224 G260 T261 S262 H264 G294 S340 P367
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.47: cysteine synthase.
2.5.1.65: O-phosphoserine sulfhydrylase.
4.2.1.22: cystathionine beta-synthase.
Gene Ontology
Molecular Function
GO:0004122 cystathionine beta-synthase activity
GO:0004124 cysteine synthase activity
GO:0016740 transferase activity
GO:0016829 lyase activity
GO:0033847 O-phosphoserine sulfhydrylase activity
Biological Process
GO:0006534 cysteine metabolic process
GO:0006535 cysteine biosynthetic process from serine
GO:0009069 serine family amino acid metabolic process
GO:0019344 cysteine biosynthetic 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:6l0q, PDBe:6l0q, PDBj:6l0q
PDBsum6l0q
PubMed33563496
UniProtQ9YBL2|CYSO_AERPE Protein CysO (Gene Name=cysO)

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