Structure of PDB 3to3 Chain B Binding Site BS01

Receptor Information
>3to3 Chain B (length=595) Species: 260799 (Bacillus anthracis str. Sterne) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMDMYHTKILKAIESEDYISVRRRVLRQLVESLIYEGIITPARIEKEEQI
LFLIQGLDEDNKSVTYECYGRERITFGRISIDSLIVRVQDGKQEIQSVAQ
FLEEVFRVVNVEQTKLDSFIHELEQTIFKDTIAQYERCNKSYDELENHLI
DGHPYHPSYKARIGFQYRDNFRYGYEFMRPIKLIWIAAHKKNATVGYENE
VIYDKILKSEVGERKLEAYKERIHSMGCDPKQYLFIPVHPWQWENFIISN
YAEDIQDKGIIYLGESADDYCAQQSMRTLRNVTNPKRPYVKVSLNILNTS
TLRTLKPYSVASAPAISNWLSNVVSQDSYLRDESRVILLKEFSSVMYDTN
KKATYGSLGCIWRESVHHYLGEQEDAVPFNGLYAKEKDGTPIIDAWLNKY
GIENWLRLLIQKAIIPVIHLVVEHGIALESHGQNMILVHKEGLPVRIALK
DFHEGLEFYRPFLKEMNKCPDFTKMHKTYANGKMNDFFEMDRIECLQEMV
LDALFLFNVGELAFVLADKYEWKEESFWMIVVEEIENHFRKYPHLKDRFE
SIQLYTPTFYAEQLTKRRLYIDVESLVHEVPNPLYRARQLNIQKS
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 chain3to3 Chain B Residue 617 [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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PDB3to3 Functional and Structural Analysis of the Siderophore Synthetase AsbB through Reconstitution of the Petrobactin Biosynthetic Pathway from Bacillus anthracis.
Resolution2.382 Å
Binding residue
(original residue number in PDB)		G157 H158 S280 R282 K296 R308 N385 Q438 D456
Binding residue
(residue number reindexed from 1)		G152 H153 S275 R277 K291 R303 N380 Q433 D451
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
Biological Process
GO:0009058 biosynthetic process
GO:0019290 siderophore biosynthetic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3to3, PDBe:3to3, PDBj:3to3
PDBsum3to3
PubMed22408253
UniProtQ81RQ8|ASBB_BACAN Citryl-spermidine/3,4-dihydroxybenzoyl-citryl-spermidine:spermidine ligase (Gene Name=asbB)

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