Structure of PDB 3r6v Chain B Binding Site BS01

Receptor Information
>3r6v Chain B (length=462) Species: 96471 (Bacillus sp. YM55-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRIEKDFLGEKEIPKDAYYGVQTIRATENFPITGYRIHPELIKSLGIVKK
SAALANMEVGLLDKEVGQYIVKAADEVIEGKWNDQFIVDPIQGGAGTSIN
MNANEVIANRALELMGEEKGNYSKISPNSHVNMSQSTNDAFPTATHIAVL
SLLNQLIETTKYMQQEFMKKADEFAGVIKMGRTHLQDAVPILLGQEFEAY
ARVIARDIERIANTRNNLYDINMGATAVGTGLNADPEYISIVTEHLAKFS
GHPLRSAQHLVDATQNTDCYTEVSSALKVCMINMSKIANDLRLMASGPRA
GLSEIVLPARQPGSSIMPGKVNPVMPEVMNQVAFQVFGNDLTITSASEAG
QFELNVMEPVLFFNLIQSISIMTNVFKSFTENCLKGIKANEERMKEYVEK
SIGIITAINPHVGYETAAKLAREAYLTGESIRELCIKYGVLTEEQLNEIL
NPYEMIHPGIAG
Ligand information
Ligand IDASP
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKeyCKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.7.0C([C@@H](C(=O)O)N)C(=O)O
CACTVS 3.370N[CH](CC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)CC(N)C(=O)O
FormulaC4 H7 N O4
NameASPARTIC ACID
ChEMBLCHEMBL274323
DrugBankDB00128
ZINCZINC000000895032
PDB chain3r6v Chain B Residue 469 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r6v Structural basis for the catalytic mechanism of aspartate ammonia lyase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T101 T141 N142
Binding residue
(residue number reindexed from 1)		T97 T137 N138
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T101 S140 T141 N142 H188 S318 K324 E331
Catalytic site (residue number reindexed from 1) T97 S136 T137 N138 H184 S314 K320 E327
Enzyme Commision number 4.3.1.1: aspartate ammonia-lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008797 aspartate ammonia-lyase activity
GO:0016829 lyase activity
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006531 aspartate metabolic 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:3r6v, PDBe:3r6v, PDBj:3r6v
PDBsum3r6v
PubMed21661762
UniProtQ9LCC6|ASPA_BACSP Aspartate ammonia-lyase (Gene Name=aspB)

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