Structure of PDB 4aj2 Chain C Binding Site BS01

Receptor Information
>4aj2 Chain C (length=329) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALKDQLIVNLLKEQVPQNKITVVGVGAVGMACAISILMKDLADELALVDV
IEDKLKGEMMDLQHGSLFLKTPKIVSSKDYSVTANSKLVIITAGARQQEG
ESRLNLVQRNVNIFKFIIPNVVKYSPQCKLLIVSNPVDILTYVAWKISGF
PKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSG
VNVAGVSLKSLNPQLGTDADKEQWKDVHKQVVDSAYEVIKLKGYTSWAIG
LSVADLAESIMKNLRRVHPISTMIKGLYGIKEDVFLSVPCILGQNGISDV
VKVTLTPDEEARLKKSADTLWGIQKELQF
Ligand information
Ligand ID52C
InChIInChI=1S/C7H5ClN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
InChIKeyPSUIIKIEUATWCZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccccc1c2[nH]nnn2
ACDLabs 12.01Clc1ccccc1c2nnnn2
OpenEye OEToolkits 1.9.2c1ccc(c(c1)c2[nH]nnn2)Cl
FormulaC7 H5 Cl N4
Name5-(2-CHLOROPHENYL)-1H-TETRAZOLE
ChEMBLCHEMBL486329
DrugBank
ZINCZINC000000335259
PDB chain4aj2 Chain C Residue 1333 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aj2 The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
Resolution1.75 Å
Binding residue
(original residue number in PDB)		V52 Y82 I115 I119 N122
Binding residue
(residue number reindexed from 1)		V50 Y80 I113 I117 N120
Annotation score1
Binding affinityBindingDB: Kd=4.200e+6nM,IC50=>5.00e+5nM
Enzymatic activity
Catalytic site (original residue number in PDB) R105 D165 R168 H192
Catalytic site (residue number reindexed from 1) R103 D163 R166 H190
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4aj2, PDBe:4aj2, PDBj:4aj2
PDBsum4aj2
PubMed22417091
UniProtP04642|LDHA_RAT L-lactate dehydrogenase A chain (Gene Name=Ldha)

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