Structure of PDB 2fah Chain D Binding Site BS03

Receptor Information
>2fah Chain D (length=608) 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
IMDPRWDDPEGVPIDAIIFGGRRPRGVPLVVEAFGWRHGVFMGSAMRSEA
TAAAEHKGGRLMHDPFAMRPFFGYNAGRYLEHWLSTGLRSNARLPRLFHV
NWFLRDNEGRFVWPGFGHNARVLAWIFGRIQGRDTARPTPIGWVPKEGDL
DLGGLPGVDYSQLFPMEKGFWEEECRQLREYYGENFGADLPRDVMAELEG
LEERVRKM
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain2fah Chain D Residue 5000 [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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PDB2fah Structural Insights into the Mechanism of PEPCK Catalysis
Resolution2.09 Å
Binding residue
(original residue number in PDB)		A306 C307 G308 K309 T310 N311 P356 R455 F536 F544 F549
Binding residue
(residue number reindexed from 1)		A273 C274 G275 K276 T277 N278 P323 R422 F503 F511 F516
Annotation score4
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2fah, PDBe:2fah, PDBj:2fah
PDBsum2fah
PubMed16819824
UniProtP21642|PCKGM_CHICK Phosphoenolpyruvate carboxykinase [GTP], mitochondrial (Gene Name=PCK2)

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