Structure of PDB 1kkr Chain A Binding Site BS02

Receptor Information
>1kkr Chain A (length=411) Species: 35703 (Citrobacter amalonaticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIKQALFTAGYSSFYFDDQQAIKNGAGHDGFIYTGDPVTPGFTSVRQAG
ECVSVQLILENGAVAVGDCAAVQYSGAGGRDPLFLAEHFIPFLNDHIKPL
LEGRDVDAFLPNARFFDKLRIDGNLLHTAVRYGLSQALLDATALASGRLK
TEVVCDEWQLPCVPEAIPLFGQSGDDRYIAVDKMILKGVDVLPHALINNV
EEKLGFKGEKLREYVRWLSDRILSLRSSPRYHPTLHIDVYGTIGLIFDMD
PVRCAEYIASLEKEAQGLPLYIEGPVDAGNKPDQIRMLTAITKELTRLGS
GVKIVADEWCNTYQDIVDFTDAGSCHMVQIKTPDLGGIHNIVDAVLYCNK
HGMEAYQGGTCNETEISARTCVHVALAARPMRMLIKPGMGFDEGLNIVFN
EMNRTIALLQT
Ligand information
Ligand ID2AS
InChIInChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
InChIKeyLXRUAYBIUSUULX-HRFVKAFMSA-N
SMILES
SoftwareSMILES
CACTVS 3.352C[CH]([C]O)[CH](N)[C](O)(=O)=O
CACTVS 3.352C[C@H]([C]O)[C@H](N)[C](O)(=O)=O
OpenEye OEToolkits 1.7.0C[C@H]([C]O)[C@@H](C(=O)(=O)O)N
ACDLabs 10.04O=C(O)C(C)C(N)C(=O)O
OpenEye OEToolkits 1.7.0CC([C]O)C(C(=O)(=O)O)N
FormulaC5 H9 N O4
Name(2S,3S)-3-methyl-aspartic acid
ChEMBLCHEMBL76739
DrugBankDB04538
ZINCZINC000000901781
PDB chain1kkr Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1kkr Insights into enzyme evolution revealed by the structure of methylaspartate ammonia lyase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q172 H194 D238 T360 C361
Binding residue
(residue number reindexed from 1)		Q172 H194 D238 T360 C361
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Q172 H194 D238 E273 D307 Q329 K331
Catalytic site (residue number reindexed from 1) Q172 H194 D238 E273 D307 Q329 K331
Enzyme Commision number 4.3.1.2: methylaspartate ammonia-lyase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0050096 methylaspartate ammonia-lyase activity
Biological Process
GO:0019553 glutamate catabolic process via L-citramalate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1kkr, PDBe:1kkr, PDBj:1kkr
PDBsum1kkr
PubMed11796115
UniProtO66145|MAAL_CITAM Methylaspartate ammonia-lyase

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