Structure of PDB 6n9m Chain A Binding Site BS01

Receptor Information
>6n9m Chain A (length=331) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIDITLPLTDIHRHLDGNIRAQTILDLGRQFNIALPAQTLETLIPHVQVT
STEPDLVSFLTKLDWGVKVLASLDACRRVAFENIEDAARNGLHYVELRFS
PGYMAMAHQLPIAGVVEAVIDGVRDGCNTFGVEARLIGIMSRTFGEAACL
QELDALLAHRENITALDLAGDELGFPGSLFLSHFNRARDAGWHITVHAGE
AAGPESIWQAIRELGAERIGHGVKAVEDRALMDFLAQQRIGIESCLTSNI
QTSTVASLADHPLKTFLEHGVLASLNTDDPAVQGVDIIHEYHVAAPAAGL
SREQIRQAQINGLEIAFLSDSEKRALREKVA
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 chain6n9m 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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PDB6n9m Crystal Structure of Adenosine Deaminase from Salmonella typhimurium Complexed with Pentostatin (Deoxycoformycin) (CASP target)
Resolution1.449 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:6n9m, PDBe:6n9m, PDBj:6n9m
PDBsum6n9m
PubMed
UniProtQ8ZPL9|ADD_SALTY Adenosine deaminase (Gene Name=add)

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