Structure of PDB 1nkt Chain B Binding Site BS01

Receptor Information
>1nkt Chain B (length=836) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSPDLGTLVPRGSMADILSKLLRLGEGRMVKRLKKVADYVGTLSDDVEKL
TDAELRAKTDEFKRRLADQKNPETLDDLLPEAFAVAREAAWRVLDQRPFD
VQVMGAAALHLGNVAEMKTGEGKTLTCVLPAYLNALAGNGVHIVTVNDYL
AKRDSEWMGRVHRFLGLQVGVILATMTPDERRVAYNADITYGTNNEFGFD
YLRDNMAHSLDDLVQRGHHYAIVDEVDSILIDEARTPLIISGPADGASNW
YTEFARLAPLMEKDVHYEVDLRKRTVGVHEKGVEFVEDQLGIDNLYEAAN
SPLVSYLNNALKAKELFSRDKDYIVRDGEVLIVDEFTGRVLIGRRYNEGM
HQAIEAKEHVEIKAENQTLATITLQNYFRLYDKLAGMTGTAQTEAAELHE
IYKLGVVSIPTNMPMIREDQSDLIYKTEEAKYIAVVDDVAERYAKGQPVL
IGTTSVERSEYLSRQFTKRRIPHNVLNAKYHEQEATIIAVAGRRGGVTVA
TNMAGRGTDIVLGGNVDFLTDQRLRERGLDPVETPEEYEAAWHSELPIVK
EEASKEAKEVIEAGGLYVLGTERHESRRIDNQLRGRSGRQGDPGESRFYL
SLGDELMRRFNGAALETLLTRLNLPDDVPIEAKMVTRAIKSAQTQVEQQN
FEVRKNVLKYDEVMNQQRKVIYAERRRILEGENLKDQALDMVRDVITAYV
DGATGEGYAEDWDLDALWTALKTLYPVGITADSLTLLEALLKDAERAYAA
REAELEEIAGEGAMRQLERNVLLNVIDRKWREHLYEMDYLKEGIGLRAMA
QRDPLVEYQREGYDMFMAMLDGMKEESVGFLFNVTV
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 chain1nkt Chain B Residue 901 [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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PDB1nkt Crystal Structure of M. tuberculosis SecA, A Preprotein Translocating ATPase
Resolution2.601 Å
Binding residue
(original residue number in PDB)		Q80 R81 F83 Q86 G106 K107 T108 D493 N499 D501
Binding residue
(residue number reindexed from 1)		Q96 R97 F99 Q102 G122 K123 T124 D509 N515 D517
Annotation score5
Enzymatic activity
Enzyme Commision number 7.4.2.8: protein-secreting ATPase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008564 protein-exporting ATPase activity
GO:0016887 ATP hydrolysis 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:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall
GO:0016020 membrane
GO:0031522 cell envelope Sec protein transport complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1nkt, PDBe:1nkt, PDBj:1nkt
PDBsum1nkt
PubMed12606717
UniProtP9WGP5|SECA1_MYCTU Protein translocase subunit SecA 1 (Gene Name=secA1)

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