Structure of PDB 3kb1 Chain A Binding Site BS01

Receptor Information
>3kb1 Chain A (length=243) Species: 2234 (Archaeoglobus fulgidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVTDEDIKERLDKIGFRIAVMSGKGGVGKSTVTALLAVHYAKQGKKVGIL
DADFLGPSIPHLFGLEKGKVAVSDEGLEPVLTQRLGIKVMSIQFLLLIAG
MIREFLGRVAWGELDYLLIDLPPGTGDAPLTVMQDAKPNGAVIVSTPQEL
TAAVVEKAITMAEQTKTAVLGIVENMAYFECPNCGERTYLFGEGKASELA
RKYKIEFITEIPIDSDLLKLSDLGRVEEYEPDWFEFFPYLEHH
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 chain3kb1 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kb1 Northeast Structural Genomics Consortium Target GR157
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G28 G31 K32 S33 T34 N190 M191 I228 D229
Binding residue
(residue number reindexed from 1)		G25 G28 K29 S30 T31 N175 M176 I213 D214
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0140663 ATP-dependent FeS chaperone activity
Biological Process
GO:0016226 iron-sulfur cluster assembly

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3kb1, PDBe:3kb1, PDBj:3kb1
PDBsum3kb1
PubMed
UniProtO28015

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