Structure of PDB 8jds Chain A Binding Site BS01

Receptor Information
>8jds Chain A (length=456) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVD
QVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELN
TEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTN
AVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSE
GTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARI
EFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDN
GGSHFSWAAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEI
LVETKEEIKASKLTGAIVGHVGDGNFHCILLVDPDDAEEQRRVKAFAENL
GRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLM
NPGKVL
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain8jds Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8jds Lactate dehydrogenase D is a general dehydrogenase for D-2-hydroxyacids containing hydrophobic moieties and plays an important role in the pathogenesis of D-lactic acidosis
Resolution1.636 Å
Binding residue
(original residue number in PDB)		E58 P94 G96 T97 G98 T99 G100 G104 V105 L116 P158 G159 A160 G166 M167 A169 T170 A172 S173 E226 G227 I232 W351 E442 H443 N479
Binding residue
(residue number reindexed from 1)		E32 P68 G70 T71 G72 T73 G74 G78 V79 L90 P132 G133 A134 G140 M141 A143 T144 A146 S147 E200 G201 I206 W323 E414 H415 N451
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.2.4: D-lactate dehydrogenase (cytochrome).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004458 D-lactate dehydrogenase (cytochrome) activity
GO:0005515 protein binding
GO:0008720 D-lactate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0006754 ATP biosynthetic process
GO:1903457 lactate catabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8jds, PDBe:8jds, PDBj:8jds
PDBsum8jds
PubMed37863926
UniProtQ7TNG8|LDHD_MOUSE Probable D-lactate dehydrogenase, mitochondrial (Gene Name=Ldhd)

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