Structure of PDB 4dbc Chain A Binding Site BS01

Receptor Information
>4dbc Chain A (length=396) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVK
KAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQT
PGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYY
DAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQL
SVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSANFGL
YNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSN
DALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSF
SGLTKEQVLRLREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL
Ligand information
Ligand ID3QP
InChIInChI=1S/C13H16NO9P/c1-7-2-3-8(6-23-24(20,21)22)9(12(7)17)5-14-10(13(18)19)4-11(15)16/h2-3,5,10,17H,4,6H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/b14-5+/t10-/m0/s1
InChIKeyCMDDKMGWJXISQE-ZFGNZVLRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(/N=C/c1c(ccc(c1O)C)COP(=O)(O)O)CC(=O)O
OpenEye OEToolkits 1.7.0Cc1ccc(c(c1O)/C=N/[C@@H](CC(=O)O)C(=O)O)COP(=O)(O)O
CACTVS 3.370Cc1ccc(CO[P](O)(O)=O)c(C=N[CH](CC(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.7.0Cc1ccc(c(c1O)C=NC(CC(=O)O)C(=O)O)COP(=O)(O)O
CACTVS 3.370Cc1ccc(CO[P](O)(O)=O)c(C=N[C@@H](CC(O)=O)C(O)=O)c1O
FormulaC13 H16 N O9 P
Name(E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-aspartic acid
ChEMBL
DrugBank
ZINCZINC000066166906
PDB chain4dbc Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4dbc Ground-state electronic destabilization via hyperconjugation in aspartate aminotransferase.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		I25 I45 G46 G114 G115 T116 W142 N195 D223 Y226 S255 S257 R266 R386
Binding residue
(residue number reindexed from 1)		I13 I33 G34 G102 G103 T104 W130 N183 D211 Y214 S243 S245 R254 R374
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) W142 D223 A225 A258
Catalytic site (residue number reindexed from 1) W130 D211 A213 A246
Enzyme Commision number 2.6.1.1: aspartate transaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004069 L-aspartate:2-oxoglutarate aminotransferase activity
GO:0004838 L-tyrosine-2-oxoglutarate transaminase activity
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0009058 biosynthetic process
GO:0009094 L-phenylalanine biosynthetic process
GO:0033585 L-phenylalanine biosynthetic process from chorismate via phenylpyruvate
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4dbc, PDBe:4dbc, PDBj:4dbc
PDBsum4dbc
PubMed22551424
UniProtP00509|AAT_ECOLI Aspartate aminotransferase (Gene Name=aspC)

[Back to BioLiP]