Structure of PDB 3ekl Chain A Binding Site BS01

Receptor Information
>3ekl Chain A (length=333) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIATPEVYAEMLGQAKQNSYAFPAINCTSSETVNAAIKGFADAGSDGIIQ
FSTGGAEFGSGLGVKDMVTGAVALAEFTHVIAAKYPVNVALHTDHCPKDK
LDSYVRPLLAISAQRVSKGGNPLFQSHMWDGSAVPIDENLAIAQELLKAA
AAAKIILEIEIGVVGGLYTSPEDFEKTIEALGAGEHGKYLLAATFGNVHG
VYKPGNVKLRPDILAQGQQVAAAKLGLPADAKPFDFVFHGGSGSLKSEIE
EALRYGVVKMNVDTDTQYAFTRPIAGHMFTNYDGVLKVDGEVGVKKVYDP
RSYLKKAEASMSQRVVQACNDLHCAGKSLTHHH
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain3ekl Chain A Residue 352 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ekl Structural basis for catalysis of a tetrameric class IIa fructose 1,6-bisphosphate aldolase from Mycobacterium tuberculosis
Resolution1.51 Å
Binding residue
(original residue number in PDB)		H96 H212 H252
Binding residue
(residue number reindexed from 1)		H95 H199 H239
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D95 H96 H212 H252 N274
Catalytic site (residue number reindexed from 1) D94 H95 H199 H239 N261
Enzyme Commision number 4.1.2.13: fructose-bisphosphate aldolase.
Gene Ontology
Molecular Function
GO:0004332 fructose-bisphosphate aldolase activity
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0016832 aldehyde-lyase activity
GO:0035375 zymogen binding
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006096 glycolytic process
Cellular Component
GO:0005576 extracellular region
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ekl, PDBe:3ekl, PDBj:3ekl
PDBsum3ekl
PubMed19167403
UniProtP9WQA3|ALF_MYCTU Fructose-bisphosphate aldolase (Gene Name=fba)

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