Structure of PDB 4lya Chain A Binding Site BS02

Receptor Information
>4lya Chain A (length=521) Species: 420246 (Geobacillus thermodenitrificans NG80-2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPPLPPRLARPASVTAEANAFPIGLKDEPELQSQSDYFYQWLEDGNIGIF
GSAGYGKSTTMMTLLLSFAGAYNPAQLHYYIFDFGNSALLPLRQLPHTAD
YFRLDDEKKIEKFIKFMKEEMEQRKQRFMEKEVSTIKLYNALSEEKLPII
IVALDNFDVVKEEMPDFETQLIQYARDGQSLGIFFIMTATRVSGIRPPLM
NNLKTKIVHYFIDSSEKFSLIGRTPYDVDPIPGRALIKKDNAALTQIYLP
ADGEDDIEVLENVKREMERLKEVYQHIPKPKPIPMLPPRLSMSVFTNTYV
QHRASGFIPVGLDEQTVRPVAINMRTDPHCLIVGQSRKGKTNVVKVILES
LLVQEPESIGLLDGIDRGLAGYANRDDITYIEAKERLAQWLNEADAVLQQ
REREYIQAVNWPPVVFVVDSLLRLQQETDSIMQGRIANMMKQYSHLGFHV
FVAGNANEFVKGFDALTAELKQIRQAILVTKKSEQSLFALPFTRNEQEIE
PGFGYFVVGGKDQKIQIPKVE
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 chain4lya Chain A Residue 1503 [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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PDB4lya Substrates Control Multimerization and Activation of the Multi-Domain ATPase Motor of Type VII Secretion.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		R1287 G1289 K1290 T1291 N1292 P1459 G1460 K1477
Binding residue
(residue number reindexed from 1)		R337 G339 K340 T341 N342 P501 G502 K519
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:4lya, PDBe:4lya, PDBj:4lya
PDBsum4lya
PubMed25865481
UniProtA4IKE7|ECCC_GEOTN ESX secretion system protein EccC (Gene Name=eccC)

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