Structure of PDB 2j91 Chain C Binding Site BS01
Receptor Information
>2j91 Chain C (length=456) Species:
9606
(Homo sapiens) [
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GDHGSPDSYRSPLASRYASPEMCFVFSDRYKFRTWRQLWLWLAEAEQTLG
LPITDEQIREMKSNLENIDFKMAAEEEKRLRHDVMAHVHTFGHCCPKAAG
IIHLGATSCYVGDNTDLIILRNALDLLLPKLARVISRLADFAKERASLPT
LGFTHFQPAQLTTVGKRCCLWIQDLCMDLQNLKRVRDDLRFRGVKGTTGT
QASFLQLFEGDDHKVEQLDKMVTEKAGFKRAFIITGQTYTRKVDIEVLSV
LASLGASVHKICTDIRLLANLKEMEEPYKRNPMRSERCCSLARHLMTLVM
DPLQTASVQWFERTLDDSANRRICLAEAFLTADTILNTLQNISEGLVVYP
KVIERRIRQELPFMATENIIMAMVKAGGSRQDCHEKIRVLSQQAASVVKQ
EGGDNDLIERIQVDAYFSPIHSQLDHLLDPSSFTGRASQQVQRFLEEEVY
PLLKPY
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
2j91 Chain B Residue 1000 [
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Receptor-Ligand Complex Structure
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PDB
2j91
Crystal Structure of Human Adenylosuccinate Lyase
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
R85 H86 D87 Q241 S334 R338
Binding residue
(residue number reindexed from 1)
R81 H82 D83 Q237 S318 R322
Annotation score
5
Enzymatic activity
Catalytic site (original residue number in PDB)
H86 T158 H159 K295 E302
Catalytic site (residue number reindexed from 1)
H82 T154 H155 K279 E286
Enzyme Commision number
4.3.2.2
: adenylosuccinate lyase.
Gene Ontology
Molecular Function
GO:0003824
catalytic activity
GO:0004018
N6-(1,2-dicarboxyethyl)AMP AMP-lyase (fumarate-forming) activity
GO:0016829
lyase activity
GO:0042802
identical protein binding
GO:0070626
(S)-2-(5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido) succinate lyase (fumarate-forming) activity
Biological Process
GO:0001666
response to hypoxia
GO:0006164
purine nucleotide biosynthetic process
GO:0006167
AMP biosynthetic process
GO:0006177
GMP biosynthetic process
GO:0006189
'de novo' IMP biosynthetic process
GO:0007584
response to nutrient
GO:0009060
aerobic respiration
GO:0009152
purine ribonucleotide biosynthetic process
GO:0009168
purine ribonucleoside monophosphate biosynthetic process
GO:0014850
response to muscle activity
GO:0042594
response to starvation
GO:0044208
'de novo' AMP biosynthetic process
GO:0044209
AMP salvage
GO:0097294
'de novo' XMP biosynthetic process
Cellular Component
GO:0005829
cytosol
GO:0032991
protein-containing complex
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:2j91
,
PDBe:2j91
,
PDBj:2j91
PDBsum
2j91
PubMed
UniProt
P30566
|PUR8_HUMAN Adenylosuccinate lyase (Gene Name=ADSL)
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