Structure of PDB 6faa Chain A Binding Site BS01

Receptor Information
>6faa Chain A (length=637) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AERAQRTIQEVRKSLPVYAYRDAFLDAVKEYQVLILVGETGSGKTTQIPQ
YLHEAGYTKGNRKIACTQPRRVAAMSVAARVADEMGVRLGHEVGYSIRFE
DCTSEKTILKYMTDGMLLREMVTSPDLADYSCIMIDEAHERTVHTDILLA
LIKDLTRARPELRLIISSATLNAEKFSAYFDDAPIFNVPGRVHPVEVYYT
SAPESNYLEAALVTVFQIHATQPEGDILVFLTGQEEIERACERVEEIRRK
LGKRVPEIIALPIYSNMPSEMQAKIFEPTPPGARKVVFSTNIAETSLTID
GIVYVIDSGYVKENTFSPVTGQSTLAVVPCSRAAANQRMGRAGRVKPGKC
FRLYTKYAYLSEMDESPTPEIQRTSLSSVVLQLKALGIDDLLGFDFLDPP
PTELLIKSLNMLYALGALNSAGQLTRVGRQMGEFPTEPMLAKALIAATQE
GCVSEVLTIVSMLGEVGTLFFRPKDKKVHADSARARFTVRDGGDHLTLLN
IYNQWVEAEYSPIWARENFLAQRSLTRARDVRDQLAKLCDRILDGSEASC
GGVNNPTPILRALTAAFFLNAARLNRAGDGYRTLKNNITVYVHPSSVVRG
MDPPPKVIIYHELVVTSKEYVRSVIPVEPRWLSEFGA
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 chain6faa Chain A Residue 1001 [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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PDB6faa Crystal structure of the spliceosomal DEAH-box ATPase Prp2.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		T322 G323 S324 G325 K326 T327 T328 R362 T580 D582
Binding residue
(residue number reindexed from 1)		T40 G41 S42 G43 K44 T45 T46 R80 T298 D300
Annotation score5
Binding affinityMOAD: Kd=179nM
PDBbind-CN: -logKd/Ki=6.75,Kd=179nM
Enzymatic activity
Enzyme Commision number 3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:6faa, PDBe:6faa, PDBj:6faa
PDBsum6faa
PubMed29968674
UniProtG0SEG4

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