Structure of PDB 1i2l Chain A Binding Site BS01

Receptor Information
>1i2l 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 IDDCS
InChIInChI=1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m1/s1
InChIKeyNNRZSZJOQKAGTO-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CONC2=O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CONC2=O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2CONC2=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2CONC2=O)c1O
ACDLabs 10.04O=C2NOCC2NCc1c(cnc(c1O)C)COP(=O)(O)O
FormulaC11 H16 N3 O7 P
NameD-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE;
D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
ChEMBL
DrugBankDB02038
ZINCZINC000002043174
PDB chain1i2l 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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PDB1i2l Structure and Mechanism of Escherichia coli Aminodeoxychorismate Lyase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R45 K140 E173 C175 A176 A177 N178 V197 G199 I200 M201 N236 A237
Binding residue
(residue number reindexed from 1)		R45 K140 E173 C175 A176 A177 N178 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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Biological Process
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Cellular Component
External links
PDB RCSB:1i2l, PDBe:1i2l, PDBj:1i2l
PDBsum1i2l
PubMed
UniProtP28305|PABC_ECOLI Aminodeoxychorismate lyase (Gene Name=pabC)

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