Structure of PDB 3kb6 Chain D Binding Site BS01

Receptor Information
>3kb6 Chain D (length=334) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNVLFTSVPQEDVPFYQEALKDLSLKIYTTDVSKVPENELKKAELISVFV
YDKLTEELLSKMPRLKLIHTRSVGFDHIDLDYCKKKGILVTHIPAYSPES
VAEHTFAMILTLVKRLKRIEDRVKKLNFSQDSEILARELNRLTLGVIGTG
RIGSRVAMYGLAFGMKVLCYDVVKREDLKEKGCVYTSLDELLKESDVISL
HVPYTKETHHMINEERISLMKDGVYLINTARGKVVDTDALYRAYQRGKFS
GLGLDVFEDEEILILKKYTEGKATDKNLKILELACKDNVIITPHIAYYTD
KSLERIREETVKVVKAFVKGDLEQIKGNFVVGPS
Ligand information
Ligand IDLAC
InChIInChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1
InChIKeyJVTAAEKCZFNVCJ-UWTATZPHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(O)C
CACTVS 3.341C[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H](C(=O)O)O
CACTVS 3.341C[C@@H](O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)O)O
FormulaC3 H6 O3
NameLACTIC ACID
ChEMBLCHEMBL358850
DrugBankDB03066
ZINCZINC000004658562
PDB chain3kb6 Chain D Residue 399 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kb6 Structure of D-lactate dehydrogenase from Aquifex aeolicus complexed with NAD(+) and lactic acid (or pyruvate).
Resolution2.12 Å
Binding residue
(original residue number in PDB)		F49 S72 V73 G74 Y96 R231 H294
Binding residue
(residue number reindexed from 1)		F49 S72 V73 G74 Y96 R231 H294
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S97 R231 D255 E260 H294
Catalytic site (residue number reindexed from 1) S97 R231 D255 E260 H294
Enzyme Commision number 1.1.1.28: D-lactate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008720 D-lactate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0051287 NAD binding

View graph for
Molecular Function
External links
PDB RCSB:3kb6, PDBe:3kb6, PDBj:3kb6
PDBsum3kb6
PubMed20054113
UniProtO66939

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