Structure of PDB 4ys0 Chain A Binding Site BS01

Receptor Information
>4ys0 Chain A (length=814) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILFDKNKRILKKYAKMVSKINQIESDLRSKKNSELIRLSMVLKEKVNSFE
DADEHLFEAFALVREAARRTLGMRPFDVQVMGGIALHEGKVAEMKTGEGK
TLAATMPIYLNALIGKGVHLVTVNDYLARRDALWMGPVYLFLGLRVGVIN
SLGKSYEVVWKNPDLARKAIEENWSVWPDGFNGEVLKEESMNKEAVEAFQ
VELKEITRKEAYLCDVTYGTNNEFGFDYLRDNLVLDYNDKVQRGHFYAIV
DEADSVLIDEARTPLIISGPSKESPSVYRRFAQIAKKFVKDKDFTVDEKA
RTIILTEEGVAKAEKIIGVENLYDPGNVSLLYHLINALKALHLFKKDVDY
VVMNGEVIIVDEFTGRLLPGRRYSGGLHQAIEAKEGVPIKEESITYATIT
FQNYFRMYEKLAGMTGTAKTEESEFVQVYGMEVVVIPTHKPMIRKDHDDL
VFRTQKEKYEKIVEEIEKRYKKGQPVLVGTTSIEKSELLSSMLKKKGIPH
QVLNAKYHEKEAEIVAKAGQKGMVTIATNMAGRGTDIKLGPGVAELGGLC
IIGTERHESRRIDNQLRGRAGRQGDPGESIFFLSLEDDLLRIFGSEQIGK
VMNILKIEEGQPIQHPMLSKLIENIQKKVEGINFSIRKTLMEMDDVLDKQ
RRAVYSLRDQILLEKDYDEYLKDIFEDVVSTRVEEFCSGKNWDIESLKNS
LSFFPAGLFDLDEKQFSSSEELHDYLFNRLWEEYQRKKQEIGEDYRKVIR
FLMLRIIDDHWRRYLEEVEHVKEAVQLRSDPIVEFKKETYYMFDEMMRRI
NDTIANYVLRVLEH
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4ys0 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ys0 Conformational Changes of the Clamp of the Protein Translocation ATPase SecA.
Resolution1.897 Å
Binding residue
(original residue number in PDB)		R75 F77 Q80 G98 G100 K101 T102 W135 D537
Binding residue
(residue number reindexed from 1)		R74 F76 Q79 G97 G99 K100 T101 W134 D536
Annotation score4
Enzymatic activity
Enzyme Commision number 7.4.2.8: protein-secreting ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008564 protein-exporting ATPase activity
Biological Process
GO:0006605 protein targeting
GO:0006886 intracellular protein transport
GO:0015031 protein transport
GO:0017038 protein import
GO:0043952 protein transport by the Sec complex
GO:0065002 intracellular protein transmembrane transport
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0031522 cell envelope Sec protein transport complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ys0, PDBe:4ys0, PDBj:4ys0
PDBsum4ys0
PubMed25982945
UniProtQ9X1R4|SECA_THEMA Protein translocase subunit SecA (Gene Name=secA)

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