Structure of PDB 6j18 Chain A Binding Site BS01

Receptor Information
>6j18 Chain A (length=272) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLPARFGVEQVRELASRDTRQGVGAGGIAWAISELDLAPVYLNFAENSHL
MVTGRRECGRTTTLATIMSEIGRLYAPGASSAPPPAPGRPSAQVWLVDPR
RQLLTALGSDYVERFAYNLDGVVAMMGELAAALAGREPPPGLSAEELLSR
SWWSGPEIFLIVDDIQQLPPGFDSPLHKAVPFVNRAADVGLHVIVTRTFG
GWSSAGSDPMLRALHQANAPLLVMDADPDEGFIRGKMKGGPLPRGRGLLM
AEDTGVFVQVAATEVRRLEHHH
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 chain6j18 Chain A Residue 1401 [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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PDB6j18 Structural insights into substrate recognition by the type VII secretion system.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R1180 E1181 G1183 R1184 T1185 T1186 G1369 V1384 H1394
Binding residue
(residue number reindexed from 1)		R56 E57 G59 R60 T61 T62 G245 V260 H270
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003677 DNA binding
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:6j18, PDBe:6j18, PDBj:6j18
PDBsum6j18
PubMed31758528
UniProtP9WNA5|ECCC5_MYCTU ESX-5 secretion system protein EccC5 (Gene Name=eccC5)

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