Structure of PDB 5hn4 Chain A Binding Site BS01

Receptor Information
>5hn4 Chain A (length=329) Species: 69014 (Thermococcus kodakarensis KOD1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYRVAVIPGDGIGPEVIDGAVRVLKAVTGRVRFEYYEGGVDVFQECGSPI
REEDLEEIRRSDAVLFGATTTPFDLPGYRSLILTLRKELGLYANLRIIPD
LRTGREIVIVRENSEGLYFGIGAVVNGRAVDVRLITREGAERIARFAVEQ
AKARGSFITFVHKANVLTGDKFFRRIVREVAGEEGVEVRDAIIDSFTIKL
VRNPWEHGVILSENLFGDILSDLATVHAGSIGIVPSGNYGDGIALFEPVH
GSAPDIAGKGIANPIGAILSGAMLLDYLGLDGSLIRAAVRGYVVNGELTP
DMGGRARTEDVVRGIIGEIEDLLSMDEVW
Ligand information
Ligand ID48Y
InChIInChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1
InChIKeyOEJZZCGRGVFWHK-WVZVXSGGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH]([CH](CCC(O)=O)C(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C(CCC(=O)O)C(O)C(=O)O
OpenEye OEToolkits 1.9.2C(CC(=O)O)C(C(C(=O)O)O)C(=O)O
OpenEye OEToolkits 1.9.2C(CC(=O)O)[C@@H]([C@H](C(=O)O)O)C(=O)O
CACTVS 3.385O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O
FormulaC7 H10 O7
Name(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid
ChEMBLCHEMBL375897
DrugBank
ZINC
PDB chain5hn4 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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PDB5hn4 Structure and function of an ancestral-type beta-decarboxylating dehydrogenase from Thermococcus kodakarensis
Resolution2.64 Å
Binding residue
(original residue number in PDB)		T71 S80 R86 R96 R111 Y118 D218
Binding residue
(residue number reindexed from 1)		T71 S80 R86 R96 R111 Y118 D218
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Y118 K163 D194 D218 D222
Catalytic site (residue number reindexed from 1) Y118 K163 D194 D218 D222
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003862 3-isopropylmalate dehydrogenase activity
GO:0004449 isocitrate dehydrogenase (NAD+) activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006102 isocitrate metabolic process
GO:0009098 L-leucine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5hn4, PDBe:5hn4, PDBj:5hn4
PDBsum5hn4
PubMed27831491
UniProtQ5JFV8

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