Structure of PDB 3lgg Chain B Binding Site BS02

Receptor Information
>3lgg Chain B (length=482) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIDETRAHLLLKEKMMRLGGRLVLNTKEELANERLMTLKIAEMKEAMRTL
IFPPSMHFFQAKHLIERSQVFNILRMMPKGAALHLHDIGIVTMDWLVRNV
TYRPHCHICFTPRGIMQFRFAHPTPRPSEKCSKWILLEDYRKRVQNVTEF
DDSLLRNFTLVTQHPEVIYTNQNVVWSKFETIFFTISGLIHYAPVFRDYV
FRSMQEFYEDNVLYMEIRARLLPVYELSGEHHDEEWSVKTYQEVAQKFVE
THPEFIGIKIIYSDHRSKDVAVIAESIRMAMGLRIKFPTVVAGFDLVGHE
DTGHSLHDYKEALMIPAKDGVKLPYFFHAGETDWQGTSIDRNILDALMLN
TTRIGHGFALSKHPAVRTYSWKKDIPIEVCPISNQVLKLVSDLRNHPVAT
LMATGHPMVISSDDPAMFGAKGLSYDFYEVFMGIGGMKADLRTLKQLAMN
SIKYSTLLESEKNTFMEIWKKRWDKFIADVAT
Ligand information
Ligand IDCFE
InChIInChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1
InChIKeyYOOVTUPUBVHMPG-LODYRLCVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNCC2O
OpenEye OEToolkits 1.7.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC[C@H]2O
CACTVS 3.352OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23
CACTVS 3.352OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3[CH](O)CNC=Nc23
FormulaC11 H16 N4 O5
Name(8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol;
Coformycin
ChEMBLCHEMBL284483
DrugBank
ZINCZINC000004095697
PDB chain3lgg Chain B Residue 513 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lgg Structural basis for the growth factor activity of human adenosine deaminase ADA2.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H88 D89 W178 F181 E182 F185 H267 V299 G300 H330 E333 D415 D416
Binding residue
(residue number reindexed from 1)		H86 D87 W176 F179 E180 F183 H265 V297 G298 H328 E331 D413 D414
Annotation score2
Enzymatic activity
Enzyme Commision number 3.5.4.4: adenosine deaminase.
Gene Ontology
Molecular Function
GO:0004000 adenosine deaminase activity
GO:0019239 deaminase activity
Biological Process
GO:0006154 adenosine catabolic process
Cellular Component
GO:0005615 extracellular space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3lgg, PDBe:3lgg, PDBj:3lgg
PDBsum3lgg
PubMed20147294
UniProtQ9NZK5|ADA2_HUMAN Adenosine deaminase 2 (Gene Name=ADA2)

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