Structure of PDB 5dd7 Chain B Binding Site BS01

Receptor Information
>5dd7 Chain B (length=305) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAEFSIIDQYFNRQSHPDVALGIGDDSALITPPPNQQLVICADTLVAGRH
FPLETSPHAIGWKSVAVNLSDIAAMGAKPHSILLAISLPQVDHEWLEGFS
QGIYDCCNQFGVALIGGDTTQGPHLTITVTAMGWIETGKAVLRSGAKVGD
YVCVSGQIGDAAYGLQHLGHSLQQRLDYPTPRCKLGEELKGLASSMIDVS
DGLAQDLGHILKASKVGARLILEKLPVDPVLQQIEEQQRWQYALAGGDDY
ELCFTITPQNYEKLLQKQLDVKITMIGQIVEQTKLTFEHLGSDYPLQIHG
YQHFA
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain5dd7 Chain A Residue 401 [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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PDB5dd7 Crystal structures of thiamine monophosphate kinase from Acinetobacter baumannii in complex with substrates and products.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D43 D71 S200 D201
Binding residue
(residue number reindexed from 1)		D43 D71 S200 D201
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.4.16: thiamine-phosphate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0009030 thiamine-phosphate kinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5dd7, PDBe:5dd7, PDBj:5dd7
PDBsum5dd7
PubMed30867460
UniProtA0A0D5YC82

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