Structure of PDB 4gno Chain A Binding Site BS01

Receptor Information
>4gno Chain A (length=613) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPQLHNGLDFSAKVIQGSLDSLPQEVRKFVEGNAQLCQPEYIHICDGSEE
EYGRLLAHMQEEGVIRKLKKYDNCWLALTDPRDVARIESKTVIITQEQRD
TVPIPKSGQSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGS
PLAKIGIELTDSPYVVASMRIMTRMGTSVLEALGDGEFIKCLHSVGCPLP
LKKPLVNNWACNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRIA
SRLAKEEGWLAEHMLILGITNPEGKKKYLAAAFPSACGKTNLAMMNPTLP
GWKVECVGDDIAWMKFDAQGNLRAINPENGFFGVAPGTSVKTNPNAIKTI
QKNTIFTNVAETSDGGVYWEGIDEPLAPGVTITSWKNKEWRPQDEEPCAH
PNSRFCTPASQCPIIDPAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQ
HGVFVGAAMRSEGGGIMHDPFAMRPFFGYNFGKYLAHWLSMAHRPAAKLP
KIFHVNWFRKDKNGKFLWPGFGENSRVLEWMFGRIEGEDSAKLTPIGYVP
KEDALNLKGLGDVNVEELFGISKEFWEKEVEEIDKYLEDQVNADLPYEIE
RELRALKQRISQM
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain4gno Chain A Residue 701 [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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PDB4gno The {Omega}-loop lid domain of phosphoenolpyruvate carboxykinase is essential for catalytic function.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S286 A287 G289 K290 T291 N292 V335 R405 R436 W516 F517 F525 G529 F530
Binding residue
(residue number reindexed from 1)		S285 A286 G288 K289 T290 N291 V334 R404 R435 W507 F508 F516 G520 F521
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R87 Y235 K244 H264 S286 C288 D311 R405
Catalytic site (residue number reindexed from 1) R86 Y234 K243 H263 S285 C287 D310 R404
Enzyme Commision number 2.7.11.-
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:4gno, PDBe:4gno, PDBj:4gno
PDBsum4gno
PubMed23127136
UniProtP07379|PCKGC_RAT Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (Gene Name=Pck1)

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