Structure of PDB 6lds Chain A Binding Site BS01

Receptor Information
>6lds Chain A (length=382) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNMQEKGVSEKEILEELKKYRSLDLKYEDGNIFGSMCSNVLPITRKIVDI
FLETNLGDPGLFKGTKLLEEKAVALLGSLLNNKDAYGHIVSGGTEANLMA
LRCIKNIWREKRRKGLSKNEHPKIIVPITAHFSFEKGREMMDLEYIYAPI
KEDYTIDEKFVKDAVEDYDVDGIIGIAGTTELGTIDNIEELSKIAKENNI
YIHVDAAFGGLVIPFLDDKYKKKGVNYKFDFSLGVDSITIDPHAMGHCPI
PSGGILFKDIGYKRYLDVQATILGTRVGFGGACTYAVLRYLGREGQRKIV
NECMENTLYLYKKLKENNFKPVIEPILNIVAIEDEDYKEVCKKLRDRGIY
VSVVKALRIVVMPHIKREHIDNFIEILNSIKR
Ligand information
Ligand ID0PR
InChIInChI=1S/C17H21N2O8P/c1-10-16(21)14(12(7-18-10)9-27-28(24,25)26)8-19-15(17(22)23)6-11-2-4-13(20)5-3-11/h2-5,7,15,19-21H,6,8-9H2,1H3,(H,22,23)(H2,24,25,26)/t15-/m0/s1
InChIKeyAGEIFYRIXWJCET-HNNXBMFYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)Cc2ccc(O)cc2
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2ccc(cc2)O)C(=O)O)O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](Cc2ccc(O)cc2)C(O)=O)c1O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2ccc(cc2)O)C(=O)O)O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN[CH](Cc2ccc(O)cc2)C(O)=O)c1O
FormulaC17 H21 N2 O8 P
NameN-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tyrosine;
PHOSPHO-5'-PYRIDOXYL TYROSINE
ChEMBLCHEMBL3228257
DrugBank
ZINCZINC000003606278
PDB chain6lds Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lds Structural insights into the mechanism of internal aldimine formation and catalytic loop dynamics in an archaeal Group II decarboxylase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S36 M37 C38 G94 T95 H132 T181 D206 A208 H244
Binding residue
(residue number reindexed from 1)		S35 M36 C37 G93 T94 H131 T180 D205 A207 H243
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.11: aspartate 1-decarboxylase.
4.1.1.25: tyrosine decarboxylase.
Gene Ontology
Molecular Function
GO:0004068 aspartate 1-decarboxylase activity
GO:0004837 tyrosine decarboxylase activity
GO:0016830 carbon-carbon lyase activity
GO:0016831 carboxy-lyase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0019752 carboxylic acid metabolic process
GO:2001120 methanofuran biosynthetic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6lds, PDBe:6lds, PDBj:6lds
PDBsum6lds
PubMed31445086
UniProtQ60358|MFNA_METJA L-tyrosine/L-aspartate decarboxylase (Gene Name=mfnA)

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