Structure of PDB 1lc8 Chain A Binding Site BS01

Receptor Information
>1lc8 Chain A (length=356) Species: 28901 (Salmonella enterica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHGGNIREPATVLGISPDQLLDFSANINPLGMPVSVKRALIDNLDCIERY
PDADYFHLHQALARHHQVPASWILAGNGETESIFTVASGLKPRRAMIVTP
GFAEYGRALAQSGCEIRRWSLREADGWQLTDAILEALTPDLDCLFLCTPN
NPTGLLPERPLLQAIADRCKSLNINLILDEAFIDFIPHETGFIPALKDNP
HIWVLRSLTKFYAIPGLRLGYLVNSDDAAMARMRRQQMPWSVNALAALAG
EVALQDSAWQQATWHWLREEGARFYQALCQLPLLTVYPGRANYLLLRCER
EDIDLQRRLLTQRILIRSCANYPGLDSRYYRVAIRSAAQNERLLAALRNV
LTGIAP
Ligand information
Ligand ID33P
InChIInChI=1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1
InChIKeyJMZWWHLIKAYMPJ-SSDOTTSWSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CNCC(OP(=O)(O)O)C)C
CACTVS 3.341C[C@H](CNCc1c(O)c(C)ncc1CO[P](O)(O)=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNCC(C)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC[C@@H](C)OP(=O)(O)O)O
CACTVS 3.341C[CH](CNCc1c(O)c(C)ncc1CO[P](O)(O)=O)O[P](O)(O)=O
FormulaC11 H20 N2 O9 P2
Name{3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID
ChEMBL
DrugBankDB03433
ZINCZINC000012503605
PDB chain1lc8 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lc8 Structural studies of the L-threonine-O-3-phosphate decarboxylase (CobD) enzyme from Salmonella enterica: the apo, substrate, and product-aldimine complexes.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H8 G9 G84 E85 T86 F108 N157 D185 A187 S213 T215 K216 R224 R323 R337
Binding residue
(residue number reindexed from 1)		H2 G3 G78 E79 T80 F102 N151 D179 A181 S207 T209 K210 R218 R317 R331
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.81: threonine-phosphate decarboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0048472 threonine-phosphate decarboxylase activity
Biological Process
GO:0009058 biosynthetic process
GO:0009236 cobalamin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1lc8, PDBe:1lc8, PDBj:1lc8
PDBsum1lc8
PubMed12119022
UniProtP97084|COBD_SALTY Threonine-phosphate decarboxylase (Gene Name=cobD)

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