Structure of PDB 2w03 Chain A Binding Site BS01

Receptor Information
>2w03 Chain A (length=574) Species: 556 (Dickeya chrysanthemi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLSRMISEKAALHGLLNCLIKEFAIPEGYLRYEWPDEMKGIPPGAYFDG
ADWKGIPMMIGLPDQLQLFVMVDRRDTFGSQHYLSDVYLRQAGDWQCPDF
EPLVARLLAACEHIAGRKNPELYEQILQSQRLVSAIVSHNGRQRADAPLQ
HYLQSEQGLWFGHPSHPAPKARLWPAHLGQEQWAPEFQARAALHQFEVPV
DGLHIGANGLTPQQVLDGFADQQPASPGHAIICMHPVQAQLFMQDARVQQ
LLRDNVIRDLGQSGRVASPTASIRTWFIDDHDYFIKGSLNVRITNCVRKN
AWYELESTVLIDRLFRQLLDQHADTLGGLVAAAEPGVVSWSPAAAGELDS
HWFREQTGGILRENFCRRTGAERSIMAGTLFARGVDLQPMIQTFLRTHYG
EALDDNALLYWFDDYQTRLLRPVLSLFFNHGVVMEPHLQNSVLVHQQGRP
QQVLLRDFEGVKLTDDLGIRYIDDDIHPRVRQSLLYSREQGWNRIMYCLF
INHLSETILALSQGRPQLAPLMWRRVQQQLRAIQGELKQPSPELDALIAG
HPVACKTNLKVRLAASYVRLPSPW
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain2w03 Chain A Residue 1588 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2w03 Acsd Catalyzes Enantioselective Citrate Desymmetrization in Siderophore Biosynthesis
Resolution2.95 Å
Binding residue
(original residue number in PDB)		H170 T301 R305 H444 Q446
Binding residue
(residue number reindexed from 1)		H163 T294 R298 H437 Q439
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016881 acid-amino acid ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0019290 siderophore biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2w03, PDBe:2w03, PDBj:2w03
PDBsum2w03
PubMed19182782
UniProtQ93AT8

[Back to BioLiP]