Structure of PDB 6blk Chain D Binding Site BS01

Receptor Information
>6blk Chain D (length=152) Species: 1122247 (Mycolicibacterium hassiacum DSM 44199) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPVDMTEVIDRSLERVRRRRSDIEFEVTVTPWQVIGDSSGLGRAVLNVLD
NAAKWSPPGGRVGVRLYQIDPGHAELVITDQGPGIPPQERHLVFERFFRS
ASARSMPGSGLGLAIVKQVVLKHGGALRVDYADPAAQPPGTAIHIVLPGR
PM
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 chain6blk Chain D Residue 501 [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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PDB6blk Mycobacterial sensor histidine kinase MprB
Resolution1.552 Å
Binding residue
(original residue number in PDB)
N375 K378 W379 F422 S424 G432 G434 L435 G436 L437
Binding residue
(residue number reindexed from 1)
N51 K54 W55 F98 S100 G108 G110 L111 G112 L113
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Molecular Function
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0016310 phosphorylation

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Molecular Function

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Biological Process
External links
PDB RCSB:6blk, PDBe:6blk, PDBj:6blk
PDBsum6blk
PubMed
UniProtK5BDW2

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