Structure of PDB 5ofu Chain A Binding Site BS01
Receptor Information
>5ofu Chain A (length=322) Species:
5664
(Leishmania major) [
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PTPTTLTQYIIKSQPPHSRGDFTLLMMAIQTSVKVIEKNIRRAGMKGMLG
YIAGAKLDVISNIAFKAYLLSSTSVCVLGSEEEEQMIIAESGRRGDYLIF
FDPLDGSSNIDANVSVGSIWGVWRLPKDTTINSVEDANAVIRMLKGTDMV
SAGYAVYGSATNLVLTSGHGVDGFTLDPNIGEFILTHPHISIPKKRSIYS
VNEGNYGKWEPWFKEYIDYLKMNKTTRYSARYIGSMVGDIHRTLLYGGIF
CYPKDANQVEGKLRLLYEAAPMAMIVEQAGGKAVGSNGRILEQSITRLHQ
RTPVYFGSRQEVDLCMAFRDRN
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
Software
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
5ofu Chain A Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
5ofu
Structures of Leishmania Fructose-1,6-Bisphosphatase Reveal Species-Specific Differences in the Mechanism of Allosteric Inhibition.
Resolution
2.62 Å
Binding residue
(original residue number in PDB)
I16 S19 Q20 P21 S24 R25 G26 F28 Y113
Binding residue
(residue number reindexed from 1)
I10 S13 Q14 P15 S18 R19 G20 F22 Y97
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=4.20,Ki=63.8uM
Enzymatic activity
Catalytic site (original residue number in PDB)
D74 E97 E98 D118 L120 D121 E284
Catalytic site (residue number reindexed from 1)
D58 E81 E82 D102 L104 D105 E268
Enzyme Commision number
3.1.3.11
: fructose-bisphosphatase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0016787
hydrolase activity
GO:0016791
phosphatase activity
GO:0042132
fructose 1,6-bisphosphate 1-phosphatase activity
GO:0042578
phosphoric ester hydrolase activity
GO:0046872
metal ion binding
Biological Process
GO:0005975
carbohydrate metabolic process
GO:0005986
sucrose biosynthetic process
GO:0006000
fructose metabolic process
GO:0006002
fructose 6-phosphate metabolic process
GO:0006094
gluconeogenesis
GO:0030388
fructose 1,6-bisphosphate metabolic process
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
GO:0020015
glycosome
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:5ofu
,
PDBe:5ofu
,
PDBj:5ofu
PDBsum
5ofu
PubMed
28882541
UniProt
O97193
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