Structure of PDB 8j5t Chain D Binding Site BS03
Receptor Information
>8j5t Chain D (length=608) Species:
83332
(Mycobacterium tuberculosis H37Rv) [
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SPLLEVTDLAVTFRTDGDPVTAVRGISYRVEPGEVVAMVGESGSGKSAAA
MAVVGLLPEYAQVRGSVRLQGTELLGLADNAMSRFRGKAIGTVFQDPMSA
LTPVYTVGDQIAEAIEVHQPRVGKKAARRRAVELLDLVGISQPQRRSRAF
PHELSGGERQRVVIAIAIANDPDLLICDDPTTALDVTVQAQILDVLKAAR
DVTGAGVLIITHDLGVVAEFADRALVMYAGRVVESAGVNDLYRDRRMPYT
VGLLGSVPRLDAAQGTRLVPIPGAPPSLAGLAPGCPFAPRCPLVIDECLT
AEPELLDVATDHRAACIRTELVTGRSAADIYRVKTEARPAALGDASVVVR
VRHLVKTYRLAKGVVLRRAIGEVRAVDGISLELRQGRTLGIVGESGSGKS
TTLHEILELAAPQSGSIEVLGTDVATLGTAERRSLRRDIQVVFQDPVASL
DPRLPVFDLIAEPLQANGFGKNETHARVAELLDIVGLRHGDASRYPAEFS
GGQKQRIGIARALALQPKILALDDPVSALDVSIQAGIINLLLDLQEQFGL
SYLFVSHDLSVVKHLAHQVAVMLAGTVVEQGDSEEVFGNPKHEYTRRLLG
AVPQPDPA
Ligand information
Ligand ID
ATP
InChI
InChI=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
InChIKey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(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
Formula
C10 H16 N5 O13 P3
Name
ADENOSINE-5'-TRIPHOSPHATE
ChEMBL
CHEMBL14249
DrugBank
DB00171
ZINC
ZINC000004261765
PDB chain
8j5t Chain D Residue 703 [
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Receptor-Ligand Complex Structure
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PDB
8j5t
An oligopeptide permease, OppABCD, requires an iron-sulfur cluster domain for functionality
Resolution
2.98 Å
Binding residue
(original residue number in PDB)
F14 S43 G44 G46 K47 S48 A49 Q96 H213 R495 E499 S501 G503
Binding residue
(residue number reindexed from 1)
F13 S42 G43 G45 K46 S47 A48 Q95 H212 R494 E498 S500 G502
Annotation score
5
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0005524
ATP binding
GO:0016887
ATP hydrolysis activity
GO:0022857
transmembrane transporter activity
Biological Process
GO:0015833
peptide transport
GO:0055085
transmembrane transport
Cellular Component
GO:0005886
plasma membrane
GO:0009274
peptidoglycan-based cell wall
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:8j5t
,
PDBe:8j5t
,
PDBj:8j5t
PDBsum
8j5t
PubMed
38548954
UniProt
P9WQJ5
|Y1281_MYCTU Uncharacterized ABC transporter ATP-binding protein Rv1281c (Gene Name=Rv1281c)
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