Structure of PDB 4aj1 Chain B Binding Site BS01

Receptor Information
>4aj1 Chain B (length=330) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALKDQLIVNLLKEEQVPQNKITVVGVGAVGMACAISILMKDLADELALVD
VIEDKLKGEMMDLQHGSLFLKTPKIVSSKDYSVTANSKLVIITAGARQQE
GESRLNLVQRNVNIFKFIIPNVVKYSPQCKLLIVSNPVDILTYVAWKISG
FPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWS
GVNVAGVSLKSLNPQLGTDADKEQWKDVHKQVVDSAYEVIKLKGYTSWAI
GLSVADLAESIMKNLRRVHPISTMIKGLYGIKEDVFLSVPCILGQNGISD
VVKVTLTPDEEARLKKSADTLWGIQKELQF
Ligand information
Ligand IDAJ1
InChIInChI=1S/C10H11N3OS/c1-6(14)12-7-3-4-8-9(5-7)15-10(11-2)13-8/h3-5H,1-2H3,(H,11,13)(H,12,14)
InChIKeyYPYAGNMJHWIZMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)Nc1ccc2c(c1)sc(n2)NC
CACTVS 3.385CNc1sc2cc(NC(C)=O)ccc2n1
ACDLabs 12.01O=C(Nc1ccc2nc(sc2c1)NC)C
FormulaC10 H11 N3 O S
NameN-(2-METHYLAMINO)-1,3-BENZOTHIAZOL-6-YL)ACETAMIDE
ChEMBLCHEMBL2058997
DrugBank
ZINCZINC000045238023
PDB chain4aj1 Chain B Residue 1333 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aj1 The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
Resolution1.87 Å
Binding residue
(original residue number in PDB)		G28 D51 V52 A95 I115 F118
Binding residue
(residue number reindexed from 1)		G27 D50 V51 A94 I114 F117
Annotation score1
Binding affinityMOAD: Kd=770uM
BindingDB: Kd=1.000e+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) 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4aj1, PDBe:4aj1, PDBj:4aj1
PDBsum4aj1
PubMed22417091
UniProtP04642|LDHA_RAT L-lactate dehydrogenase A chain (Gene Name=Ldha)

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