Structure of PDB 6jd4 Chain B Binding Site BS01

Receptor Information
>6jd4 Chain B (length=261) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APPVRVLPERIHLHELDPNPPGPESDYRTRWEIPIGLRETDLTPAHCHMH
TNPHLLIFGAAKSGKTTIAHAIARAICARNSPQQVRFMLADYRSGLLDAV
PDTHLLGAGAINRNSASLDEAVQALAVNLKKRLPPTDLTTAQLRSRSWWS
GFDVVLLVDDWHMIVGAAGGMPPMAPLAPLLPAAADIGLHIIVTCQMSQA
YKATMDKFVGAAFGSGAPTMFLSGEKQEFPSSEFKVKRRPPGQAFLVSPD
GKEVIQAPYIE
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 chain6jd4 Chain B Residue 602 [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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PDB6jd4 Structural insights into substrate recognition by the type VII secretion system.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A378 K379 G381 K382 T383 T384 P558 G559 A574 P575 Y576
Binding residue
(residue number reindexed from 1)		A61 K62 G64 K65 T66 T67 P241 G242 A257 P258 Y259
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003677 DNA binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:6jd4, PDBe:6jd4, PDBj:6jd4
PDBsum6jd4
PubMed31758528
UniProtP9WNB1|ECC1B_MYCTU ESX-1 secretion system protein EccCb1 (Gene Name=eccCb1)

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