Structure of PDB 3roj Chain D Binding Site BS01

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 348 [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)		R307 F309 R314 V341 I342 Q343 H345
Binding residue
(residue number reindexed from 1)		R308 F310 R315 V342 I343 Q344 H346
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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