Structure of PDB 3tif Chain A Binding Site BS01

Receptor Information
>3tif Chain A (length=230) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVKLKNVTKTYKMGEEIIYALKNVNLNIKEGEFVSIMGPSGSGKSTMLNI
IGCLDKPTEGEVYIDNIKTNDLDDDELTKIRRDKIGFVFQQFNLIPLLTA
LENVELPLIFKYRGAMSGEERRKRALECLKMAELEERFANHKPNQLSGGQ
QQRVAIARALANNPPIILADQPTWALDSKTGEKIMQLLKKLNEEDGKTVV
VVTHDINVARFGERIIYLKDGEVEREEKLR
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 chain3tif Chain A Residue 236 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tif Kinetics of the association/dissociation cycle of an ATP-binding cassette nucleotide-binding domain.
Resolution1.7995 Å
Binding residue
(original residue number in PDB)		Y11 G41 S42 G43 K44 S45 T46
Binding residue
(residue number reindexed from 1)		Y11 G41 S42 G43 K44 S45 T46
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=5.38,Kd=4.2uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0022857 transmembrane transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3tif, PDBe:3tif, PDBj:3tif
PDBsum3tif
PubMed22158619
UniProtQ58206|Y796_METJA Uncharacterized ABC transporter ATP-binding protein MJ0796 (Gene Name=MJ0796)

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