Structure of PDB 1zfn Chain A Binding Site BS02

Receptor Information
>1zfn Chain A (length=244) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNDRDFMRYSRQILLDDIALDGQQKLLDSQVLIIGLGGLGTPAALYLAGA
GVGTLVLADDDDVHLSNLQRQILFTTEDIDRPKSQVSQQRLTQLNPDIQL
TALQQRLTGEALKDAVARADVVLDCTDNMATRQEINAACVALNTPLITAS
AVGFGGQLMVLTPPWEQGCYRCLWPDNQEPERNCRTAGVVGPVVGVMGTL
QALEAIKLLSGIETPAGELRLFDGKSSQWRSLALRRASGCPVCG
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain1zfn Chain A Residue 253 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zfn Structural Analysis of Escherichia Coli ThiF.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I34 G35 G37 G38 D59 R70 Q71 K83 T126 D127 T131
Binding residue
(residue number reindexed from 1)		I34 G35 G37 G38 D59 R70 Q71 K83 T126 D127 T131
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R11 D127
Catalytic site (residue number reindexed from 1) R11 D127
Enzyme Commision number 2.7.7.73: sulfur carrier protein ThiS adenylyltransferase.
Gene Ontology
Molecular Function
GO:0004792 thiosulfate sulfurtransferase activity
GO:0005524 ATP binding
GO:0008146 sulfotransferase activity
GO:0008270 zinc ion binding
GO:0008641 ubiquitin-like modifier activating enzyme activity
GO:0016779 nucleotidyltransferase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0070733 AMPylase activity
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0052837 thiazole biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:1902503 adenylyltransferase complex
GO:1990228 sulfurtransferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1zfn, PDBe:1zfn, PDBj:1zfn
PDBsum1zfn
PubMed15896804
UniProtP30138|THIF_ECOLI Sulfur carrier protein ThiS adenylyltransferase (Gene Name=thiF)

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