Structure of PDB 3euk Chain C Binding Site BS02

Receptor Information
>3euk Chain C (length=455) Species: 233412 ([Haemophilus] ducreyi 35000HP) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IARGKFRSLTLINWNGFFARTFDFDELVTTLSGGNGAGKSTTMAGFVTAL
IPDLTLLNFRNTTEAGSTSSDKGLYGKLKAGVCYAVLETVNSRAQRIITG
VRLQQIAGRDKKVDIRPFSLQNVPMTDSVISLFTEQVANKARVLSLNDLK
EKFEETAVTFKPYHSITDYHSFMFDLGILPKRLRSSSDRNKFYKLIEASL
YGGISSVITKSLRDYLLPENSGVRQAFQDMEAALRESAESVANILRKTIQ
REQNRILQLNQGLQNIAFGQVKGVRLVVNIRDTHSILLNALSDQHEQHKD
SFSEALAMLYKRINPHIQTIGEELLDYRNYLDLEVETLRGAYGWMRAESS
ALSTGEAIGTGMSILLMVVQSWEEESRRMRAKDILPCRLLFLDQAARLDA
MSINTLFELCERLDMQLLIAAPENISPERGTTYKLVRKILANQEYVHVVG
LKGFG
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain3euk Chain C Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3euk Structural studies of a bacterial condensin complex reveal ATP-dependent disruption of intersubunit interactions.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		N47 N67 G68 A69 G70 K71 S72 T73 K111 Q1435 P1463 R1478
Binding residue
(residue number reindexed from 1)		N15 N35 G36 A37 G38 K39 S40 T41 K77 Q394 P422 R437
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0005524 ATP binding
Biological Process
GO:0007059 chromosome segregation
GO:0030261 chromosome condensation
Cellular Component
GO:0009295 nucleoid

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3euk, PDBe:3euk, PDBj:3euk
PDBsum3euk
PubMed19135891
UniProtQ7VL96|MUKB_HAEDU Chromosome partition protein MukB (Gene Name=mukB)

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