Structure of PDB 4utg Chain A Binding Site BS01

Receptor Information
>4utg Chain A (length=345) Species: 272560 (Burkholderia pseudomallei K96243) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPTIIRARAPLRLGLAGGGTDVAPYADTFGGYVLNATIDRYAYAVIKTLT
IPAVRFVSTDQQVEKHQLISEPLELNGTLNLHKAVYNHMIRNYNHGKPIA
LELSTFCDAPAGSGLGSSSTLVVVMIKAFVELLNLPLDDYAIAQLAYRIE
RVDCGLAGGRQDQYSATFGGFNFMEFYAAARTIVNPLRIKNWVLCELEAS
LVLFYTGVSRESAKIIQDQSDNVVSHKTAAIEAMHGIKREALVMKEALLK
GDFKAFVASMRLGWDNKKNSARTVSNAHIDEIYDAAIRAGAQAGKVSGAG
GGGFMLFFVPTEKRMDLIRTLGEYDGQVSNCHFTKNGTQAWRIAN
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 chain4utg Chain A Residue 399 [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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PDB4utg Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		R13 G113 G115 G117 S118 S119 E151 A158 S213 A214
Binding residue
(residue number reindexed from 1)		R12 G112 G114 G116 S117 S118 E150 A157 S212 A213
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.167: D-glycero-beta-D-manno-heptose-7-phosphate kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0050201 fucokinase activity
Biological Process
GO:0016310 phosphorylation
GO:0042352 GDP-L-fucose salvage

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4utg, PDBe:4utg, PDBj:4utg
PDBsum4utg
PubMed26687481
UniProtH7C745

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