Structure of PDB 3vos Chain A Binding Site BS01

Receptor Information
>3vos Chain A (length=338) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGLSIGIVGATGQVGQVMRTLLDERDFPASAVRFFASARKLAFRGQEIEV
EDAETADPSGLDIALFSAGSAMSKVQAPRFAAAGVTVIDNSSAWRKDPDV
PLVVSEVNFERDAHRRPKGIIANPNCTTMAAMPVLKVLHDEARLVRLVVS
SYQAVSGSGLAGVAELAEQARAVIGGAEQLVYDGGALEFPPPNTYVAPIA
FNVVPLAGSLVDDGSGETDEDQKLRFESRKILGIPDLLVSGTCVRVPVFT
GHSLSINAEFAQPLSPERARELLDGATGVQLVDVPTPLAAAGVDESLVGR
IRRDPGVPDGRGLALFVSGDNLRKGAALNTIQIAELLT
Ligand information
Ligand IDGOL
InChIInChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChIKeyPEDCQBHIVMGVHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(CO)O)O
ACDLabs 12.01
CACTVS 3.370		OCC(O)CO
FormulaC3 H8 O3
NameGLYCEROL;
GLYCERIN;
PROPANE-1,2,3-TRIOL
ChEMBLCHEMBL692
DrugBankDB09462
ZINCZINC000000895048
PDB chain3vos Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vos Structures of ternary complexes of aspartate-semialdehyde dehydrogenase (Rv3708c) from Mycobacterium tuberculosis H37Rv
Resolution2.18 Å
Binding residue
(original residue number in PDB)		G161 E224 R249 H256
Binding residue
(residue number reindexed from 1)		G157 E220 R245 H252
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C130 Q157 R249 H256
Catalytic site (residue number reindexed from 1) C126 Q153 R245 H252
Enzyme Commision number 1.2.1.11: aspartate-semialdehyde dehydrogenase.
Gene Ontology
Molecular Function
GO:0004073 aspartate-semialdehyde dehydrogenase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0046983 protein dimerization activity
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0008652 amino acid biosynthetic process
GO:0009085 lysine biosynthetic process
GO:0009086 methionine biosynthetic process
GO:0009088 threonine biosynthetic process
GO:0009089 lysine biosynthetic process via diaminopimelate
GO:0009097 isoleucine biosynthetic process
GO:0019877 diaminopimelate biosynthetic process
GO:0071266 'de novo' L-methionine biosynthetic process
Cellular Component
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:3vos, PDBe:3vos, PDBj:3vos
PDBsum3vos
PubMed22683789
UniProtP9WNX5|DHAS_MYCTU Aspartate-semialdehyde dehydrogenase (Gene Name=asd)

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