Structure of PDB 9end Chain A Binding Site BS01

Receptor Information
>9end Chain A (length=307) Species: 2320 (Methanopyrus kandleri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKVAVIGATGRVGSTAAARLALLDCVNEVTLIARPKSVDKLRGLRRDILH
SLAAAQKDAEITIGCERDDYVDADVIVMTAGITRLDLTKDNAAIIKKYLE
GVAEENPEAIVLVVTNPVDVLTYVALKVSGLPKNRVIGLGTHLDSMRFRV
LIAKHFNVHMSEVHTRIIGEHGDTMVPVISSTSVGGIPVTRMPGWEDFDV
EEAVREVKEAGQRIIETWGGTQFGIAQAITNLVRTILQDERRVLTVSAYL
DGEIDGIRDVCIGVPARLGREGVLEIVPIELEEDEMRAFRRSVKVVKEAT
REAMEAI
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 chain9end 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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PDB9end Navigating the conformational landscape of an enzyme. Stabilization of a low populated conformer by evolutionary mutations triggers Allostery into a non-allosteric enzyme.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G8 T10 G11 R12 V13 R35 S38 T80 A81 G82 I101 V121 N123 H178 T228 I232
Binding residue
(residue number reindexed from 1)		G7 T9 G10 R11 V12 R34 S37 T79 A80 G81 I94 V114 N116 H171 T221 I225
Annotation score3
Gene Ontology
Molecular Function
GO:0004459 L-lactate dehydrogenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006089 lactate metabolic process
GO:0006090 pyruvate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:9end, PDBe:9end, PDBj:9end
PDBsum9end
PubMed
UniProtQ8TWG5|MDH_METKA Malate dehydrogenase (Gene Name=mdh)

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