Structure of PDB 4a22 Chain B Binding Site BS01

Receptor Information
>4a22 Chain B (length=329) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIATPEVYAEMLGQAKQNSYAFPAINCTSSETVNAAIKGFADAGSDGIIQ
FSTGGAEFGSGLGVKDMVTGAVALAEFTHVIAAKYPVNVALHTDHCPKDK
LDSYVRPLLAISAQRVSKGGNPLFQSHMWDGSAVPIDENLAIAQELLKAA
AAAKIILEIEIGVVGGYTSPEDFEKTIEALGAGEHGKYLLAATFGNVHGV
YKPGNVKLRPDILAQGQQVAAAKLGLPADAKPFDFVFHGGSGSLKSEIEE
ALRYGVVKMNVDTDTQYAFTRPIAGHMFTNYDGVLKVDGEVGVKKVYDPR
SYLKKAEASMSQRVVQACNDLHCAGKSLT
Ligand information
Ligand IDTD4
InChIInChI=1S/C6H15NO10P2/c8-6(5-17-19(13,14)15)7(9)3-1-2-4-16-18(10,11)12/h9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyGZQWGEFAYHQQKX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(CCOP(=O)(O)O)CN(C(=O)COP(=O)(O)O)O
CACTVS 3.370ON(CCCCO[P](O)(O)=O)C(=O)CO[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)OCC(=O)N(O)CCCCOP(=O)(O)O
FormulaC6 H15 N O10 P2
Name4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen phosphate
ChEMBLCHEMBL1236228
DrugBank
ZINCZINC000058638510
PDB chain4a22 Chain B Residue 1344 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a22 Glycolytic and non-glycolytic functions of Mycobacterium tuberculosis fructose-1,6-bisphosphate aldolase, an essential enzyme produced by replicating and non-replicating bacilli.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N27 S53 G55 D95 H96 H212 G213 G253 S255 N274 V275 D276 T277
Binding residue
(residue number reindexed from 1)		N26 S52 G54 D94 H95 H198 G199 G239 S241 N260 V261 D262 T263
Annotation score2
Binding affinityMOAD: Kd=6.8nM
PDBbind-CN: -logKd/Ki=8.49,IC50=3.2nM
BindingDB: IC50=3.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D95 H96 H212 H252 N274
Catalytic site (residue number reindexed from 1) D94 H95 H198 H238 N260
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:4a22, PDBe:4a22, PDBj:4a22
PDBsum4a22
PubMed21949126
UniProtP9WQA3|ALF_MYCTU Fructose-bisphosphate aldolase (Gene Name=fba)

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