Structure of PDB 6n91 Chain A Binding Site BS01

Receptor Information
>6n91 Chain A (length=334) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MITSSLPLTDLHRHLDGNIRTQTILELGQKFGVKLPANTLQTLTPYVQIV
EAEPSLVAFLSKLDWGVAVLGDLDACRRVAYENVEDALNARIDYAELRFS
PYYMAMKHSLPVTGVVEAVVDGVRAGVRDFGIQANLIGIMSRTFGTDACQ
QELDAILSQKNHIVAVDLAGDELGQPGDRFIQHFKQVRDAGLHVTVHAGE
AAGPESMWQAIRDLGATRIGHGVKAIHDPKLMDYLAQHRIGIESCLTSNL
QTSTVDSLATHPLKRFLEHGILACINTDDPAVEGIELPYEYEVAAPQAGL
SQEQIRQAQLNGLELAFLSDSEKKALLAKAALRG
Ligand information
Ligand IDDCF
InChIInChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
InChIKeyFPVKHBSQESCIEP-JQCXWYLXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CC(C(O3)CO)O)N=CNCC2O
ACDLabs 10.04n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3)CO
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CNC[C@H]2O
CACTVS 3.341OC[CH]1O[CH](C[CH]1O)n2cnc3[CH](O)CNC=Nc23
FormulaC11 H16 N4 O4
Name2'-DEOXYCOFORMYCIN
ChEMBLCHEMBL1580
DrugBankDB00552
ZINCZINC000003806262
PDB chain6n91 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6n91 Crystal Structure of Adenosine Deaminase from Vibrio cholerae Complexed with Pentostatin (Deoxycoformycin) (CASP target)
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H14 D16 L56 L60 S141 A169 G170 H197 E200 H221 D278 D279
Binding residue
(residue number reindexed from 1)		H14 D16 L56 L60 S141 A169 G170 H197 E200 H221 D278 D279
Annotation score2
Enzymatic activity
Enzyme Commision number 3.5.4.4: adenosine deaminase.
Gene Ontology
Molecular Function
GO:0004000 adenosine deaminase activity
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0019239 deaminase activity
GO:0046872 metal ion binding
GO:0046936 2'-deoxyadenosine deaminase activity
Biological Process
GO:0006154 adenosine catabolic process
GO:0009117 nucleotide metabolic process
GO:0009168 purine ribonucleoside monophosphate biosynthetic process
GO:0043103 hypoxanthine salvage
GO:0046103 inosine biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6n91, PDBe:6n91, PDBj:6n91
PDBsum6n91
PubMed
UniProtQ9KNI7|ADD_VIBCH Adenosine deaminase (Gene Name=add)

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