Structure of PDB 4lya Chain A Binding Site BS01

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 1502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		A1003 G1004 G1006 K1007 S1008 T1009 P1182 G1183 I1197 L1199 D1206
Binding residue
(residue number reindexed from 1)		A53 G54 G56 K57 S58 T59 P232 G233 I247 L249 D256
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)

[Back to BioLiP]