Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T15053 | Target Info | |||
| Target Name | Lactate dehydrogenase A (LDHA) | ||||
| Synonyms | Renal carcinoma antigen NYREN59; Renal carcinoma antigen NY-REN-59; PIG19; Llactate dehydrogenase A chain; LDHM; LDH-M; LDH-A; LDH muscle subunit; L-lactate dehydrogenase A chain; Cell proliferationinducing gene 19 protein; Cell proliferation-inducing gene 19 protein | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | LDHA | ||||
| Biochemical Class | CH-OH donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one | Ligand Info | |||
| Canonical SMILES | C1C(=C(C(=O)OC1(C2=CC=CC=C2)C3=CC=CC=C3O)SC4=CC=CC=C4Cl)O | ||||
| InChI | 1S/C23H17ClO4S/c24-17-11-5-7-13-20(17)29-21-19(26)14-23(28-22(21)27,15-8-2-1-3-9-15)16-10-4-6-12-18(16)25/h1-13,25-26H,14H2/t23-/m0/s1 | ||||
| InChIKey | ARSBHTFMIZULEW-QHCPKHFHSA-N | ||||
| PubChem Compound ID | 134821710 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6MV8 LDHA structure in complex with inhibitor 14 | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [1] |
| PDB Sequence |
ATLKDQLIYN
10 LLKEEQTPQN20 KITVVGVGAV30 GMACAISILM40 KDLADELALV50 DVIEDKLKGE 60 MMDLQHGSLF70 LRTPKIVSGK80 DYNVTANSKL90 VIITAGALNL108 VQRNVNIFKF 118 IIPNVVKYSP128 NCKLLIVSNP138 VDILTYVAWK148 ISGFPKNRVI158 GSGCNLDSAR 168 FRYLMGERLG178 VHPLSCHGWV188 LGEHGDSSVP198 VWSGMNVAGV208 SLKTLHPDLG 218 TDKDKEQWKE228 VHKQVVESAY238 EVIKLKGYTS248 WAIGLSVADL258 AESIMKNLRR 268 VHPVSTMIKG278 LYGIKDDVFL288 SVPCILGQNG298 ISDLVKVTLT308 SEEEARLKKS 318 ADTLWGIQKE328 LQF
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| PDB ID: 6BB0 Lactate Dehydrogenase in complex with inhibitor (R)-3-((2-chlorophenyl)thio)-6-(3-((4-fluorophenyl)amino)phenyl)-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [2] |
| PDB Sequence |
ATLKDQLIYN
10 LLKEEQTPQN20 KITVVGVGAV30 GMACAISILM40 KDLADELALV50 DVIEDKLKGE 60 MMDLQHGSLF70 LRTPKIVSGK80 DYNVTANSKL90 VIITAGALNL108 VQRNVNIFKF 118 IIPNVVKYSP128 NCKLLIVSNP138 VDILTYVAWK148 ISGFPKNRVI158 GSGCNLDSAR 168 FRYLMGERLG178 VHPLSCHGWV188 LGEHGDSSVP198 VWSGMNVAGV208 SLKTLHPDLG 218 TDKDKEQWKE228 VHKQVVESAY238 EVIKLKGYTS248 WAIGLSVADL258 AESIMKNLRR 268 VHPVSTMIKG278 LYGIKDDVFL288 SVPCILGQNG298 ISDLVKVTLT308 SEEEARLKKS 318 ADTLWGIQKE328 LQF
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-based Optimization of Potent, Cell-Active | ||||
| REF 2 | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase | ||||
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