Structure of PDB 4aje Chain C Binding Site BS01
Receptor Information
>4aje Chain C (length=330) Species:
10116
(Rattus norvegicus) [
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ALKDQLIVNLLKEEQVPQNKITVVGVGAVGMACAISILMKDLADELALVD
VIEDKLKGEMMDLQHGSLFLKTPKIVSSKDYSVTANSKLVIITAGARQQE
GESRLNLVQRNVNIFKFIIPNVVKYSPQCKLLIVSNPVDILTYVAWKISG
FPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWS
GVNVAGVSLKSLNPQLGTDADKEQWKDVHKQVVDSAYEVIKLKGYTSWAI
GLSVADLAESIMKNLRRVHPISTMIKGLYGIKEDVFLSVPCILGQNGISD
VVKVTLTPDEEARLKKSADTLWGIQKELQF
Ligand information
Ligand ID
2B4
InChI
InChI=1S/C9H7BrO5/c10-5-1-3-6(4-2-5)15-7(8(11)12)9(13)14/h1-4,7H,(H,11,12)(H,13,14)
InChIKey
GZMFZHIPGZSUHI-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.9.2
c1cc(ccc1OC(C(=O)O)C(=O)O)Br
CACTVS 3.385
OC(=O)C(Oc1ccc(Br)cc1)C(O)=O
ACDLabs 12.01
Brc1ccc(OC(C(=O)O)C(=O)O)cc1
Formula
C9 H7 Br O5
Name
2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID
ChEMBL
CHEMBL2059002
DrugBank
ZINC
ZINC000084706220
PDB chain
4aje Chain C Residue 1333 [
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Receptor-Ligand Complex Structure
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PDB
4aje
The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
Resolution
2.35 Å
Binding residue
(original residue number in PDB)
V30 T94 R105 V135 N137 L164 R168 H192 T247
Binding residue
(residue number reindexed from 1)
V29 T93 R104 V134 N136 L163 R167 H191 T246
Annotation score
1
Binding affinity
MOAD
: Kd=210uM
BindingDB: Kd=4.70e+5nM,IC50=>5.00e+5nM
Enzymatic activity
Catalytic site (original residue number in PDB)
R105 D165 R168 H192
Catalytic site (residue number reindexed from 1)
R104 D164 R167 H191
Enzyme Commision number
1.1.1.27
: L-lactate dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824
catalytic activity
GO:0004457
lactate dehydrogenase activity
GO:0004459
L-lactate dehydrogenase activity
GO:0005515
protein binding
GO:0016491
oxidoreductase activity
GO:0016616
oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0019900
kinase binding
GO:0042802
identical protein binding
GO:0051287
NAD binding
Biological Process
GO:0001666
response to hypoxia
GO:0001889
liver development
GO:0006089
lactate metabolic process
GO:0006090
pyruvate metabolic process
GO:0007519
skeletal muscle tissue development
GO:0007584
response to nutrient
GO:0009410
response to xenobiotic stimulus
GO:0009749
response to glucose
GO:0014070
response to organic cyclic compound
GO:0019661
glucose catabolic process to lactate via pyruvate
GO:0019674
NAD metabolic process
GO:0019752
carboxylic acid metabolic process
GO:0042542
response to hydrogen peroxide
GO:0042867
pyruvate catabolic process
GO:0043065
positive regulation of apoptotic process
GO:0043627
response to estrogen
GO:0051591
response to cAMP
Cellular Component
GO:0005737
cytoplasm
GO:0005739
mitochondrion
GO:0005829
cytosol
GO:0035686
sperm fibrous sheath
GO:1990204
oxidoreductase complex
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:4aje
,
PDBe:4aje
,
PDBj:4aje
PDBsum
4aje
PubMed
22417091
UniProt
P04642
|LDHA_RAT L-lactate dehydrogenase A chain (Gene Name=Ldha)
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