Target Binding Site Detail

Content Navigation (  All   None )                                      
Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
LDHA_HUMAN
Ligand General Information  Top
Ligand Name 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid Ligand Info
Canonical SMILES C1=CC(=CC=C1CC2=C(NN(C2=O)C3=NC(=CS3)C(=O)O)C4=CC(=C(C=C4)F)F)S(=O)(=O)N
InChI 1S/C20H14F2N4O5S2/c21-14-6-3-11(8-15(14)22)17-13(7-10-1-4-12(5-2-10)33(23,30)31)18(27)26(25-17)20-24-16(9-32-20)19(28)29/h1-6,8-9,25H,7H2,(H,28,29)(H2,23,30,31)
InChIKey XHNLVCSWJFTQDA-UHFFFAOYSA-N
PubChem Compound ID 121457603
Drug Binding Sites of Target  Top
PDB ID: 5W8J      Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 29
Method X-ray diffraction Resolution 1.55 Å Mutation No [1]
PDB Sequence
ATLKDQLIYN
10
LLKQTPQNKI
22
TVVGVGAVGM
32
ACAISILMKD
42
LADELALVDV
52

IEDKLKGEMM
62
DLQHGSLFLR
72
TPKIVSGKDY
82
NVTANSKLVI
92
ITAGARQQEG
102

ESRLNLVQRN
112
VNIFKFIIPN
122
VVKYSPNCKL
132
LIVSNPVDIL
142
TYVAWKISGF
152

PKNRVIGSGC
162
NLDSARFRYL
172
MGERLGVHPL
182
SCHGWVLGEH
192
GDSSVPVWSG
202

MNVAGVSLKT
212
LHPDLGTDKD
222
KEQWKEVHKQ
232
VVESAYEVIK
242
LKGYTSWAIG
252

LSVADLAESI
262
MKNLRRVHPV
272
STMIKGLYGI
282
KDDVFLSVPC
292
ILGQNGISDL
302

VKVTLTSEEE
312
ARLKKSADTL
322
WGIQKELQF
Residue
Distance (Å)
VAL25
3.213
GLY26
3.414
VAL50
3.481
ASP51
3.105
VAL52
3.532
LYS80
3.408
TYR82
2.850
ALA95
3.300
GLY96
3.351
ALA97
3.994
ARG98
4.132
GLN99
2.715
ARG105
4.851
LEU108
3.297
VAL109
4.661
ARG111
4.954
ILE115
3.606
Residue
Distance (Å)
PHE118
3.527
ILE119
3.484
ASN137
3.340
PRO138
3.380
VAL139
3.654
ASP140
2.836
ILE141
3.205
LEU164
3.823
ARG168
2.722
GLU191
2.840
HIS192
3.028
GLY193
3.659
ASP194
3.997
ALA237
3.988
ILE241
3.958
THR247
2.653
LEU322
3.657
PDB ID: 5W8K      Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 29 and NADH
Method X-ray diffraction Resolution 1.60 Å Mutation No [1]
PDB Sequence
ATLKDQLIYN
10
LLKEQTPQNK
21
ITVVGVGAVG
31
MACAISILMK
41
DLADELALVD
51

VIEDKLKGEM
61
MDLQHGSLFL
71
RTPKIVSGKD
81
YNVTANSKLV
91
IITAGARLNL
108

VQRNVNIFKF
118
IIPNVVKYSP
128
NCKLLIVSNP
138
VDILTYVAWK
148
ISGFPKNRVI
158

GSGCNLDSAR
168
FRYLMGERLG
178
VHPLSCHGWV
188
LGEHGDSSVP
198
VWSGMNVAGV
208

SLKTLHPDLG
218
TDKDKEQWKE
228
VHKQVVESAY
238
EVIKLKGYTS
248
WAIGLSVADL
258

AESIMKNLRR
268
VHPVSTMIKG
278
LYGIKDDVFL
288
SVPCILGQNG
298
ISDLVKVTLT
308

SEEEARLKKS
318
ADTLWGIQKE
328
LQF
Residue
Distance (Å)
ALA97
4.001
ARG98
4.313
LEU108
3.860
VAL109
3.461
ASN112
4.332
ASN137
3.093
PRO138
3.302
VAL139
3.465
ASP140
2.819
ILE141
3.094
LEU164
3.788
Residue
Distance (Å)
ARG168
2.824
GLU191
2.641
HIS192
3.209
GLY193
3.982
ASP194
4.963
ALA237
3.730
ILE241
3.733
THR247
2.688
LEU322
2.963
ILE325
4.912
References  Top
REF 1 Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH). J Med Chem. 2017 Nov 22;60(22):9184-9204.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.