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 | (6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one | Ligand Info | |||
| Canonical SMILES | C1C(=C(C(=O)OC1(C2=CC(=CC=C2)N)C3=CSC=C3)SC4=CC=CC=C4Cl)O | ||||
| InChI | 1S/C21H16ClNO3S2/c22-16-6-1-2-7-18(16)28-19-17(24)11-21(26-20(19)25,14-8-9-27-12-14)13-4-3-5-15(23)10-13/h1-10,12,24H,11,23H2/t21-/m1/s1 | ||||
| InChIKey | UHNGEDKMVUGEAD-OAQYLSRUSA-N | ||||
| PubChem Compound ID | 134821708 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6MVA LDHA structure in complex with inhibitor 14 | ||||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [1] |
| PDB Sequence |
ATLKDQLIYN
10 LLKEEQTPQN20 KITVVGVGAV30 GMACAISILM40 KDLADELALV50 DVIEDKLKGE 60 MMDLQHGSLF70 LRTPKIVSGK80 DYNVTANSKL90 VIITAGAEGE103 SRLNLVQRNV 113 NIFKFIIPNV123 VKYSPNCKLL133 IVSNPVDILT143 YVAWKISGFP153 KNRVIGSGCN 163 LDSARFRYLM173 GERLGVHPLS183 CHGWVLGEHG193 DSSVPVWSGM203 NVAGVSLKTL 213 HPDLGTDKDK223 EQWKEVHKQV233 VESAYEVIKL243 KGYTSWAIGL253 SVADLAESIM 263 KNLRRVHPVS273 TMIKGLYGIK283 DDVFLSVPCI293 LGQNGISDLV303 KVTLTSEEEA 313 RLKKSADTLW323 GIQKELQF
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| PDB ID: 6BAX Lactate Dehydrogenase in complex with inhibitor 6-(3-aminophenyl)-3-((2-chlorophenyl)thio)-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [2] |
| PDB Sequence |
ATLKDQLIYN
10 LLKEEQTPQN20 KITVVGVGAV30 GMACAISILM40 KDLADELALV50 DVIEDKLKGE 60 MMDLQHGSLF70 LRTPKIVSGK80 DYNVTANSKL90 VIITAGAEGE103 SRLNLVQRNV 113 NIFKFIIPNV123 VKYSPNCKLL133 IVSNPVDILT143 YVAWKISGFP153 KNRVIGSGCN 163 LDSARFRYLM173 GERLGVHPLS183 CHGWVLGEHG193 DSSVPVWSGM203 NVAGVSLKTL 213 HPDLGTDKDK223 EQWKEVHKQV233 VESAYEVIKL243 KGYTSWAIGL253 SVADLAESIM 263 KNLRRVHPVS273 TMIKGLYGIK283 DDVFLSVPCI293 LGQNGISDLV303 KVTLTSEEEA 313 RLKKSADTLW323 GIQKELQF
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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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