Structure of PDB 3lf0 Chain B Binding Site BS01

Receptor Information
>3lf0 Chain B (length=112) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMKLITAIVKPFTLDDVKTSLEDAGVLGMTVSEIQGYGRQGHTEVYRGAE
YSVDFVPKVRIEVVVDDSIVDKVVDSIVRAARTGKIGDGKVWVSPVDTIV
RVRTGERGHDAL
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 chain3lf0 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lf0 Crystal structures of the apo and ATP bound Mycobacterium tuberculosis nitrogen regulatory PII protein.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G27 M28 T29 V63 V64 R101 R103
Binding residue
(residue number reindexed from 1)		G28 M29 T30 V63 V64 R101 R103
Annotation score4
Binding affinityMOAD: Kd=1.93uM
PDBbind-CN: -logKd/Ki=5.71,Kd=1.93uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005524 ATP binding
GO:0030234 enzyme regulator activity
GO:0043531 ADP binding
Biological Process
GO:0006808 regulation of nitrogen utilization
GO:0051701 biological process involved in interaction with host
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3lf0, PDBe:3lf0, PDBj:3lf0
PDBsum3lf0
PubMed20521335
UniProtP9WN31|GLNB_MYCTU Nitrogen regulatory protein P-II (Gene Name=glnB)

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