Structure of PDB 8rwl Chain A Binding Site BS01

Receptor Information
>8rwl Chain A (length=312) Species: 2320 (Methanopyrus kandleri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKVAVIGATGRVGSTAAARLALLDCVNEVTLIARPKSVDKLRGLRRDILD
SLAAAQKDAEITIGCERDDYVDADVIVMTAGIPQGQTRLDLTKDNAAIIK
KYLEGVAEENPEAIVLVVTNPVDVLTYVALKVSGLPKNRVIGLGTHLDSM
RFKVLIAKHFNVHMSEVHTRIIGEHGDTMVPVISSTSVGGIPVTRMPGWE
DFDVEEAVREVKEAGQRIIETWGGSQFGPAQAITNLVRTILQDERRVLTV
SAYLDGEIDGIRDVCIGVPARLGREGVLEIVPIELEEDEMRAFRRSVKVV
KEATREAMEAIS
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain8rwl Chain A Residue 401 [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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PDB8rwl Navigating the conformational landscape of an enzyme. Stabilization of a low populated conformer by evolutionary mutations triggers Allostery into a non-allosteric enzyme.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G8 T10 G11 R12 V13 R35 S38 T80 G82 I101 V121 T122 N123 L146 H178 S228 P232
Binding residue
(residue number reindexed from 1)		G7 T9 G10 R11 V12 R34 S37 T79 G81 I98 V118 T119 N120 L143 H175 S225 P229
Annotation score4
Gene Ontology
Molecular Function
GO:0004459 L-lactate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0030060 L-malate dehydrogenase (NAD+) activity
GO:0046554 L-malate dehydrogenase (NADP+) activity
Biological Process
GO:0006089 lactate metabolic process
GO:0006090 pyruvate metabolic process
GO:0006099 tricarboxylic acid cycle

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8rwl, PDBe:8rwl, PDBj:8rwl
PDBsum8rwl
PubMed
UniProtQ8TWG5|MDH_METKA Malate dehydrogenase (Gene Name=mdh)

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