Structure of PDB 3r6q Chain H Binding Site BS01

Receptor Information
>3r6q Chain H (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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3r6q Chain H Residue 469 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r6q Structural basis for the catalytic mechanism of aspartate ammonia lyase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A393 E395
Binding residue
(residue number reindexed from 1)		A389 E391
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H188 S318 K324 E331
Catalytic site (residue number reindexed from 1) 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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Cellular Component
External links
PDB RCSB:3r6q, PDBe:3r6q, PDBj:3r6q
PDBsum3r6q
PubMed21661762
UniProtQ9LCC6|ASPA_BACSP Aspartate ammonia-lyase (Gene Name=aspB)

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