Structure of PDB 8sbv Chain B Binding Site BS01

Receptor Information
>8sbv Chain B (length=212) Species: 1028307 (Klebsiella aerogenes KCTC 2190) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDFHGQTVWVTGAGKGIGYATALAFVEAGANVTGFDLAFDGEGYPFATEM
LDVADADQVRDVCARLLNDIERLDVLVNAAGILRMGATDQLSAEDWQQTF
AVNVGGAFNLFQQTMAQFRRQRGGAIVTVASDAAHTPRIGMSAYGASKAA
LKSLALTVGLELAGSGVRCNLVSPGIARPQEIANTILFLASSHASHITLQ
DIVVDGGSTLGA
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8sbv Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8sbv Crystal Structure of 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase from Klebsiella aerogenes (ADP bound)
Resolution1.55 Å
Binding residue
(original residue number in PDB)		G15 K18 G19 I20 D39 L40 L54 D55 V56 I85 V105
Binding residue
(residue number reindexed from 1)		G12 K15 G16 I17 D36 L37 L51 D52 V53 I82 V102
Annotation score3
Enzymatic activity
Enzyme Commision number 1.3.1.28: 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008667 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0019290 siderophore biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8sbv, PDBe:8sbv, PDBj:8sbv
PDBsum8sbv
PubMed
UniProtA0A0H3FXS4

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