Structure of PDB 4wzy Chain A Binding Site BS02

Receptor Information
>4wzy Chain A (length=451) Species: 350058 (Mycolicibacterium vanbaalenii PYR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLAFGDWIVHRRWYAGRSRELVSAEPAVVTPLRDDLDHILLDVTYTDGTV
ERYQLVVRWADSPVAGFGEAATIGTALGPQGERIAYDALFDPDAARHLLR
LVDASATVADLRFTREPGATLPLYAPPKVSSAEQSNTSVIFGKDAMLKVF
RRVTPGINPDIELNRVLAQAGNRHVARLLGSFETSWAGPGTDRCALGMVT
AFAANSAEGWDMATASAREMFADVVGSDFADESYRLGNAVASVHATLAEA
LGTSTEPFPVDTVLARLQSAARSAPELAGRAAAVEERYRRLDGRAITVQR
VHGDLHLGQVLRTPDDWLLIDFEGEPGQPLDERRRPDSPLRDVAGVLRSF
EYAAYQKLVELAPEQDADGRLADRARNWVDRNSAAFCAGYAAVAGDDPRR
DGDVLAAYELDKAVYEAAYEARFRPSWLPIPMRSIDRILGKLAAALEHHH
H
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 chain4wzy Chain A Residue 502 [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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PDB4wzy Structure of mycobacterial maltokinase, the missing link in the essential GlgE-pathway.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		E134 K149 F203 A204 L312 D322
Binding residue
(residue number reindexed from 1)		E133 K148 F202 A203 L311 D321
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.175: maltokinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0005978 glycogen biosynthetic process
GO:0005992 trehalose biosynthetic process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4wzy, PDBe:4wzy, PDBj:4wzy
PDBsum4wzy
PubMed25619172
UniProtA1TH50|MAK_MYCVP Maltokinase (Gene Name=mak)

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