Structure of PDB 3roj Chain D Binding Site BS02

Receptor Information
>3roj Chain D (length=346) Species: 1148 (Synechocystis sp. PCC 6803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVDSTLGLEIIEVVEQAAIASAKWMGKGEKNTADQVAVEAMRERMNKIHM
RGRIVIGEGERDDAPMLYIGEEVGICTREDAKSFCNPDELVEIDIAVDPC
EGTNLVAYGQNGSMAVLAISEKGGLFAAPDFYMKKLAAPPAAKGHVDIDK
SATENLKILSDCLNRSIEELVVVVMDRPRHKELIQEIRNAGARVRLISDG
DVSAAISCAFSGTNIHALMGIGAAPEGVISAAAMRCLGGHFQGQLIYDPE
VVKTGLIGESREGNLERLASMGIKNPDQVYNCEELACGETVLFAACGITP
GTLMEGVRFFHGGVRTQSLVISSQSSTARFVDTVHMKESPKVIQLH
Ligand information
Ligand IDAMP
InChIInChI=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
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3roj Chain C Residue 349 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3roj New insights into the structural and interactional basis for a promising route towards fructose-1,6-/sedoheptulose-1,7-bisphosphatases controlling
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R164 G211 N213 H215
Binding residue
(residue number reindexed from 1)		R165 G212 N214 H216
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.11: fructose-bisphosphatase.
3.1.3.37: sedoheptulose-bisphosphatase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0042132 fructose 1,6-bisphosphate 1-phosphatase activity
GO:0046872 metal ion binding
GO:0050278 sedoheptulose-bisphosphatase activity
Biological Process
GO:0006071 glycerol metabolic process
GO:0006094 gluconeogenesis
GO:0019253 reductive pentose-phosphate cycle
GO:0030388 fructose 1,6-bisphosphate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3roj, PDBe:3roj, PDBj:3roj
PDBsum3roj
PubMed
UniProtP73922|FBSB_SYNY3 D-fructose 1,6-bisphosphatase class 2/sedoheptulose 1,7-bisphosphatase (Gene Name=slr2094)

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