Structure of PDB 6hk1 Chain F Binding Site BS01

Receptor Information
>6hk1 Chain F (length=258) Species: 2186 (Methanothermococcus thermolithotrophicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKLKADEYNVTKAILSSAFKMWMDVIEVDVAIVGGGPSGLTAGKYLAKEG
LKVVILERHLSFGGGTWGGGMGFPYIVVEEPADEILRDAGIKLEKVEDVE
GYYIADSVEVPAKLGASAIDAGAKILTSVAVEDLILREDKVAGVVVQGYA
IEKAGLHVDPITINAKYVIDATGHDASVTTTLARKNKDLGIEVPGEKSMW
ADKGENSLLRNTREVYPGLFVCGMAANAVHAGYRMGAIFGGMYLSGKKCA
EMILEKLN
Ligand information
Ligand ID48F
InChIInChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h4-5,7-8,10-12,15,21,23-26H,1-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t7-,8-,10+,11-,12-,15-/m1/s1
InChIKeyHMVGRTYSZXZGQZ-GHVQHMAVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(=O)CO)O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O)[CH](O)C(=O)CO)[CH](O)[CH]3O
ACDLabs 12.01O=C(CO)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H](O)[C@@H](O)C(=O)CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H](C(=O)CO)O)O)O)O)N
FormulaC15 H23 N5 O14 P2
Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R)-2,3,5-tris(oxidanyl)-4-oxidanylidene-pentyl] hydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000584904643
PDB chain6hk1 Chain B Residue 306 [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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PDB6hk1 Protein crystal structure determination with the crystallophore, a nucleating and phasing agent.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		H159 D161
Binding residue
(residue number reindexed from 1)		H157 D159
Annotation score2
Enzymatic activity
Enzyme Commision number 2.4.2.59: sulfide-dependent adenosine diphosphate thiazole synthase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016740 transferase activity
GO:0016763 pentosyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0052837 thiazole biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6hk1, PDBe:6hk1, PDBj:6hk1
PDBsum6hk1
PubMed31396026
UniProtA0A5H1ZR31

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