Structure of PDB 4ajp Chain D Binding Site BS01

Receptor Information
>4ajp Chain D (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALV
DVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQ
EGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKIS
GFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVW
SGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWA
IGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGIS
DLVKVTLTSEEEARLKKSADTLWGIQKELQF
Ligand information
Ligand ID88N
InChIInChI=1S/C25H27N3O6S/c1-15-27-20-10-9-18(14-21(20)35-15)28-23(30)11-12-26-22(29)4-2-3-16-5-7-17(8-6-16)13-19(24(31)32)25(33)34/h5-10,14,19H,2-4,11-13H2,1H3,(H,26,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeySGFJAJFBGVAOFW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(cc3)CC(C(=O)O)C(=O)O
ACDLabs 12.01O=C(O)C(C(=O)O)Cc1ccc(cc1)CCCC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C
CACTVS 3.385Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1
FormulaC25 H27 N3 O6 S
Name{4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID
ChEMBLCHEMBL2059811
DrugBank
ZINCZINC000084690296
PDB chain4ajp Chain D Residue 1332 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ajp The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
Resolution2.38 Å
Binding residue
(original residue number in PDB)		G26 V30 D51 V52 T94 A95 G96 Q99 R105 I115 N137 L164 R168 H192 A237 T247 I251
Binding residue
(residue number reindexed from 1)		G26 V30 D51 V52 T94 A95 G96 Q99 R105 I115 N137 L164 R168 H192 A237 T247 I251
Annotation score1
Binding affinityMOAD: Kd=0.093uM
Enzymatic activity
Catalytic site (original residue number in PDB) R105 D165 R168 H192
Catalytic site (residue number reindexed from 1) R105 D165 R168 H192
Enzyme Commision number 1.1.1.27: L-lactate dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic 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:0042802 identical protein binding
GO:0045296 cadherin binding
Biological Process
GO:0006089 lactate metabolic process
GO:0006090 pyruvate metabolic process
GO:0006096 glycolytic process
GO:0019752 carboxylic acid metabolic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0016020 membrane
GO:0070062 extracellular exosome
GO:1990204 oxidoreductase complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ajp, PDBe:4ajp, PDBj:4ajp
PDBsum4ajp
PubMed22417091
UniProtP00338|LDHA_HUMAN L-lactate dehydrogenase A chain (Gene Name=LDHA)

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