Structure of PDB 2q4h Chain B Binding Site BS03

Receptor Information

>2q4h Chain B (length=305) Species: 3702 (Arabidopsis thaliana)

QSPELRKDPVTNRWVIFSPTDFKSSCPFCIGREQECAPELFRVPDHDPNW
KLRVIENLYPALSRNLETQSRTIVGFGFHDVVIESPVHSIQLSDIDPVGI
GDILIAYKKRINQIAQHDSINYIQVFKNQGASAGASMSHSHSQMMALPVV
PPTVSSRLDGTKDYFEETGKCCLCEAKSKHFVIDESSHFVSVAPFAATYP
FEIWIIPKDHSSHFHHLDDVKAVDLGGLLKLMLQKIAKQLNDPPYNYMIH
TSPLKVTESQLPYTHWFLQIVPQLSGVGGFEIGTGCYINPVFPEDVAKVM
REVSL

Ligand information

• Ligand ID: AMP
• InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
• Formula: C10 H14 N5 O7 P
• Name: ADENOSINE MONOPHOSPHATE
• ChEMBL: CHEMBL752
• DrugBank: DB00131
• ZINC: ZINC000003860156
• PDB chain: 2q4h Chain B Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2q4h Ensemble refinement of protein crystal structures: validation and application.
• Resolution: 1.834 Å
• Binding residue (original residue number in PDB): A74 N94 L95 Y96 A180 S181 M182 H186 Q188
• Binding residue (residue number reindexed from 1): A37 N57 L58 Y59 A135 S136 M137 H141 Q143
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): C63 C66 H133 N173 S181 H184 H186 Q188
• Catalytic site (residue number reindexed from 1): C26 C29 H88 N128 S136 H139 H141 Q143
• Enzyme Commision number: 2.7.7.-

Gene Ontology

Molecular Function

• GO:0008108 UDP-glucose:hexose-1-phosphate uridylyltransferase activity
• GO:0008270 zinc ion binding
• GO:0016779 nucleotidyltransferase activity
• GO:0017103 UTP:galactose-1-phosphate uridylyltransferase activity
• GO:0043531 ADP binding
• GO:0046872 metal ion binding
• GO:0047345 ribose-5-phosphate adenylyltransferase activity

Biological Process

• GO:0005975 carbohydrate metabolic process
• GO:0006006 glucose metabolic process
• GO:0006012 galactose metabolic process
• GO:0080040 positive regulation of cellular response to phosphate starvation

External links

• PDB: RCSB:2q4h, PDBe:2q4h, PDBj:2q4h
• PDBsum: 2q4h
• PubMed: 17850744
• UniProt: Q9FK51|AGLUP_ARATH ADP-glucose phosphorylase (Gene Name=At5g18200)