Structure of PDB 5fv0 Chain B Binding Site BS01

Receptor Information
>5fv0 Chain B (length=458) Species: 33940 (Geobacillus thermodenitrificans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANAFPIGLKDEPELSQSDYFYQWLEDGNIGIFGSAGYGKSTTMMTLLLSF
AGAYNPAQLHYYIFDFGNSALLPLRQLPHTADYFRLDDEKKIEKFIKFMK
EEMLPIIIVALDNFDVVKEEMPDFETQLIQYARDGQSLGIFFIMTATRVS
GIRPPLMNNLKTKIVHYFIDSSEKFSLIGRTPYDVDPIPGRALIKKDNAA
LTQIYLPADGEDDIEVLENVKREMERLKEVYQHIPKPKPIPMLPPLSMSV
FTNTYVHRASGFIPVGLDEQTVRPVAINMRTDPHCLIVGQSRKGKTNVVK
VILESLLVQEPESIGLLDGIDRGLAGYANRDDITYIERLAQWLNEADAVL
QQREREYWPPVVFVVDSLLRLQETMQGRIANMMKQYSHLGFHVFVAGNAN
EFVGDALTAELKQIRQAILVTKKSEQSLFALPEQEIEPGFGYFVVGGKDQ
KIQIPKVE
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 chain5fv0 Chain B Residue 2480 [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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PDB5fv0 EssC: domain structures inform on the elusive translocation channel in the Type VII secretion system.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		G1004 G1006 K1007 S1008 T1009 N1036 D1105 I1197 L1199 D1206
Binding residue
(residue number reindexed from 1)		G36 G38 K39 S40 T41 N68 D112 I204 L206 D213
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:5fv0, PDBe:5fv0, PDBj:5fv0
PDBsum5fv0
PubMed27130157
UniProtA4IKE7|ECCC_GEOTN ESX secretion system protein EccC (Gene Name=eccC)

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