Structure of PDB 8j5s Chain D Binding Site BS01

Receptor Information
>8j5s Chain D (length=608) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPLLEVTDLAVTFRTDGDPVTAVRGISYRVEPGEVVAMVGESGSGKSAAA
MAVVGLLPEYAQVRGSVRLQGTELLGLADNAMSRFRGKAIGTVFQDPMSA
LTPVYTVGDQIAEAIEVHQPRVGKKAARRRAVELLDLVGISQPQRRSRAF
PHELSGGERQRVVIAIAIANDPDLLICDDPTTALDVTVQAQILDVLKAAR
DVTGAGVLIITHDLGVVAEFADRALVMYAGRVVESAGVNDLYRDRRMPYT
VGLLGSVPRLDAAQGTRLVPIPGAPPSLAGLAPGCPFAPRCPLVIDECLT
AEPELLDVATDHRAACIRTELVTGRSAADIYRVKTEARPAALGDASVVVR
VRHLVKTYRLAKGVVLRRAIGEVRAVDGISLELRQGRTLGIVGESGSGKS
TTLHEILELAAPQSGSIEVLGTDVATLGTAERRSLRRDIQVVFQDPVASL
DPRLPVFDLIAEPLQANGFGKNETHARVAELLDIVGLRHGDASRYPAEFS
GGQKQRIGIARALALQPKILALDDPVSALDVSIQAGIINLLLDLQEQFGL
SYLFVSHDLSVVKHLAHQVAVMLAGTVVEQGDSEEVFGNPKHEYTRRLLG
AVPQPDPA
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 chain8j5s Chain D Residue 701 [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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PDB8j5s An oligopeptide permease, OppABCD, requires an iron-sulfur cluster domain for functionality
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y359 A376 G397 S398 G399 K400 S401 T402 Q445
Binding residue
(residue number reindexed from 1)		Y358 A375 G396 S397 G398 K399 S400 T401 Q444
Annotation score3
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8j5s, PDBe:8j5s, PDBj:8j5s
PDBsum8j5s
PubMed38548954
UniProtP9WQJ5|Y1281_MYCTU Uncharacterized ABC transporter ATP-binding protein Rv1281c (Gene Name=Rv1281c)

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