Structure of PDB 4y1p Chain B Binding Site BS01

Receptor Information
>4y1p Chain B (length=336) Species: 330779 (Sulfolobus acidocaldarius DSM 639) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFVVALIQGDGIGPEVVSKSKTILARLNEKFSLPIEYIEVEAGDTTKNKF
GDALPKDSLRVIEKADMILKGPVGETAADVVVKLRLMYDLYANLRPAKSL
PGLENKFGDVDILVVRENTEDLYKGLEHVISDGVTVGIKVITRAASTRIA
QVALNQALRRKKKVVCVHKSNVMRITDGLFAESCRNVLKGKVEYSEMYVD
AAAANLVRNPQAFDVIVTENTYGDILSDEAGQIAGSLGISPSANIGDRKS
LFEPVHGAAFDIAGKNIANPTAFLLSVGMMLDRMQELSGDIRYNNAAKSL
RDAIYSVYSEGKYLTPDVGGSSTTDEMISAIRSKIG
Ligand information
Ligand IDIPM
InChIInChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1
InChIKeyRNQHMTFBUSSBJQ-CRCLSJGQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[CH]([CH](O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O
CACTVS 3.341CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(O)C(C(=O)O)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(C(=O)O)O)C(=O)O
FormulaC7 H12 O5
Name3-ISOPROPYLMALIC ACID
ChEMBLCHEMBL376564
DrugBank
ZINCZINC000000902052
PDB chain4y1p Chain B Residue 402 [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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PDB4y1p Characterization of two beta-decarboxylating dehydrogenases from Sulfolobus acidocaldarius
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A79 R86 R96 R117 Y124 D225
Binding residue
(residue number reindexed from 1)		A78 R85 R95 R116 Y123 D224
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y124 K170 D201 D225 D229
Catalytic site (residue number reindexed from 1) Y123 K169 D200 D224 D228
Enzyme Commision number 1.1.1.85: 3-isopropylmalate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003862 3-isopropylmalate dehydrogenase activity
GO:0004449 isocitrate dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase 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:4y1p, PDBe:4y1p, PDBj:4y1p
PDBsum4y1p
PubMed27590116
UniProtQ4JB37

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