Structure of PDB 2faf Chain A Binding Site BS01

Receptor Information
>2faf Chain A (length=596) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSTSLSALPAAARDFVEEAVRLCRPREVLLCDGSEEEGKELLRGLQDDGV
LHPLPKYDNCWLARTDPRDVARVESKTVLVTPEQSDAVPPPPPSGGPPQL
GNWMSPNAFQAAVQERFPGCMAGRPLYVIPFSMGPPTSPLAKLGVQVTDS
PYVVLSMRIMTRVGPAVLQRLDDDFVRCLHSVGRPLPLTEPLVSSWPCDP
SRVLVAHIPSERRIVSFGSGYGGNSLLGKKCFALRIASRMAQQQGWLAEH
MLILGVTSPSGEKRYMAAAFPSACGKTNLAMMTPSLPGWRIHCVGDDIAW
MKFDDEGRLRAINPERGFFGVAPGTSSRTNPNAMATIARNTIFTNVGLRS
DGGVYWDGLDEPTEPGVTYTSWLGKPWKHGDPEPCAHPNSRFCAPADQCP
IMDPRWDDPEGVPIDAIIFGGRRPRGVPLVVEAFGWRHGVFMGSAMRSLM
HDPFAMRPFFGYNAGRYLEHWLSTGLRSNARLPRLFHVNWFLRDNEGRFV
WPGFGHNARVLAWIFGRIQGRDTARPTPIGWVPKEGDLDLGGLPGVDYSQ
LFPMEKGFWEEECRQLREYYGENFGADLPRDVMAELEGLEERVRKM
Ligand information
Ligand IDTQY
InChIInChI=1S/C14H26O7/c1-2-3-4-5-6-7-10(15)20-8-9-11(16)12(17)13(18)14(19)21-9/h9,11-14,16-19H,2-8H2,1H3/t9-,11-,12+,13-,14+/m1/s1
InChIKeyZLDMSVMGGVMZGO-LPUQOGTASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385CCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7CCCCCCCC(=O)OCC1C(C(C(C(O1)O)O)O)O
ACDLabs 12.01C(=O)(CCCCCCC)OCC1C(C(C(C(O1)O)O)O)O
OpenEye OEToolkits 2.0.7CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
FormulaC14 H26 O7
Name6-O-octanoyl-alpha-D-glucopyranose
ChEMBL
DrugBank
ZINC
PDB chain2faf Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2faf Structural Insights into the Mechanism of PEPCK Catalysis
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F467 W576
Binding residue
(residue number reindexed from 1)		F434 W531
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R105 Y254 K263 H283 S305 C307 D330 R424
Catalytic site (residue number reindexed from 1) R72 Y221 K230 H250 S272 C274 D297 R391
Enzyme Commision number 4.1.1.32: phosphoenolpyruvate carboxykinase (GTP).
Gene Ontology
Molecular Function
GO:0004611 phosphoenolpyruvate carboxykinase activity
GO:0004613 phosphoenolpyruvate carboxykinase (GTP) activity
GO:0005525 GTP binding
GO:0017076 purine nucleotide binding
Biological Process
GO:0006094 gluconeogenesis

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2faf, PDBe:2faf, PDBj:2faf
PDBsum2faf
PubMed16819824
UniProtP21642|PCKGM_CHICK Phosphoenolpyruvate carboxykinase [GTP], mitochondrial (Gene Name=PCK2)

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