Structure of PDB 3s86 Chain B Binding Site BS01

Receptor Information
>3s86 Chain B (length=189) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLTVYLATTNPHKVEEIKMIAPEWMEILPSPEKIEVVEDGETFLENSVKK
AVVYGKKLKHPVMADDSGLVIYSLGGFPGVMSARFMEEHSYKEKMRTILK
MLEGKDRRAAFVCSATFFDPVENTLISVEDRVEGRIANEIRGTGGFGYDP
FFIPDGYDKTFGEIPHLKEKISHRSKAFRKLFSVLEKIL
Ligand information
Ligand IDIMP
InChIInChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyGRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
ACDLabs 10.04O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
FormulaC10 H13 N4 O8 P
NameINOSINIC ACID
ChEMBLCHEMBL1207374
DrugBankDB04566
ZINCZINC000004228242
PDB chain3s86 Chain B Residue 197 [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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PDB3s86 Structural and functional characterization of a noncanonical nucleoside triphosphate pyrophosphatase from Thermotoga maritima.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		K15 E40 D68 S69 S84 A85 Y93 F113 F148 Y150 D151 K170 H175 R176
Binding residue
(residue number reindexed from 1)		K13 E38 D66 S67 S82 A83 Y91 F111 F146 Y148 D149 K168 H173 R174
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.1.66: XTP/dITP diphosphatase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016787 hydrolase activity
GO:0017111 ribonucleoside triphosphate phosphatase activity
GO:0035870 dITP diphosphatase activity
GO:0036220 ITP diphosphatase activity
GO:0036222 XTP diphosphatase activity
GO:0046872 metal ion binding
GO:0047429 nucleoside triphosphate diphosphatase activity
Biological Process
GO:0009117 nucleotide metabolic process
GO:0009143 nucleoside triphosphate catabolic process
GO:0009146 purine nucleoside triphosphate catabolic process
Cellular Component
GO:0005737 cytoplasm
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:3s86, PDBe:3s86, PDBj:3s86
PDBsum3s86
PubMed23385455
UniProtQ9WY06|IXTPA_THEMA dITP/XTP pyrophosphatase (Gene Name=TM_0159)

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