Structure of PDB 1i2k Chain A Binding Site BS01

Receptor Information
>1i2k Chain A (length=269) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFLINGHKQESLAVSDRATQFGDGCFTTARVIDGKVSLLSAHIQRLQDAC
QRLMISCDFWPQLEQEMKTLAAEQQNGVLKVVISRGSGGRGYSTLNSGPA
TRILSVTAYPAHYDRLRNEGITLALSPVRLGRNPHLAGIKHLNRLEQVLI
RSHLEQTNADEALVLDSEGWVTECCAANLFWRKGNVVYTPRLDQAGVNGI
MRQFCIRLLAQSSYQLVEVQASLEESLQADEMVICNALMPVMPVCACGDV
SFSSATLYEYLAPLCERPN
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain1i2k Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1i2k Structure and Mechanism of Escherichia coli Aminodeoxychorismate Lyase
Resolution1.79 Å
Binding residue
(original residue number in PDB)		R45 K140 E173 A176 A177 V197 G199 I200 M201 N236 A237
Binding residue
(residue number reindexed from 1)		R45 K140 E173 A176 A177 V197 G199 I200 M201 N236 A237
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F26 T28 I139 K140 E173 V197
Catalytic site (residue number reindexed from 1) F26 T28 I139 K140 E173 V197
Enzyme Commision number 4.1.3.38: aminodeoxychorismate lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008696 4-amino-4-deoxychorismate lyase activity
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0008153 para-aminobenzoic acid biosynthetic process
GO:0046394 carboxylic acid biosynthetic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Cellular Component
External links
PDB RCSB:1i2k, PDBe:1i2k, PDBj:1i2k
PDBsum1i2k
PubMed
UniProtP28305|PABC_ECOLI Aminodeoxychorismate lyase (Gene Name=pabC)

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