Structure of PDB 6t1b Chain A Binding Site BS01

Receptor Information
>6t1b Chain A (length=271) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDD
RTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFAT
AVPGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGG
IAGHMVWLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPE
SPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFF
SHRRDRGTTGRMLAFIGRREE
Ligand information
Ligand IDNOS
InChIInChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
InChIKeyUGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.6c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O
OpenEye OEToolkits 2.0.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O
FormulaC10 H12 N4 O5
NameINOSINE
ChEMBLCHEMBL1556
DrugBankDB04335
ZINCZINC000008855117
PDB chain6t1b Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6t1b FAMIN Is a Multifunctional Purine Enzyme Enabling the Purine Nucleotide Cycle.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		G45 L46 H47 Q78 H80 F99 C121 H142
Binding residue
(residue number reindexed from 1)		G44 L45 H46 Q77 H79 F98 C120 H141
Annotation score5
Enzymatic activity
Enzyme Commision number 2.4.2.1: purine-nucleoside phosphorylase.
2.4.2.28: S-methyl-5'-thioadenosine phosphorylase.
3.5.4.4: adenosine deaminase.
Gene Ontology
Molecular Function
GO:0004000 adenosine deaminase activity
GO:0004731 purine-nucleoside phosphorylase activity
GO:0005507 copper ion binding
GO:0016740 transferase activity
GO:0016787 hydrolase activity
GO:0017061 S-methyl-5-thioadenosine phosphorylase activity
GO:0046872 metal ion binding
GO:0046936 2'-deoxyadenosine deaminase activity

View graph for
Molecular Function
External links
PDB RCSB:6t1b, PDBe:6t1b, PDBj:6t1b
PDBsum6t1b
PubMed31978345
UniProtP84138|PURNU_GEOS3 Purine nucleoside phosphorylase YlmD (Gene Name=ylmD)

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