Structure of PDB 6rn4 Chain C Binding Site BS03

Receptor Information
>6rn4 Chain C (length=689) Species: 1280998 (Escherichia coli HVH 50 (4-2593475)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALKKYTIDLTERAEQGKLDPVIGRDEEIRRTIQVLQRRTKNNPVLIGEP
GVGKTAIVEGLAQRIINGEVPEGLKGRRVLALDMGALVAGAKYRGEFEER
LKGVLNDLAKQEGNVILFIDALHTMVGAGKADGAMDAGNMLKPALARGEL
HCVGATTLDEYRQYIEKDAALERRFQKVFVAEPSVEDTIAILRGLKERYE
LHHHVQITDPAIVAAATLSHRYIADRQLPDKAIDLIDEAASSIRMQIDSP
EELDRLDRRIIQLKLEQQALMLDMLNEELSDKERQYSELEEEWKAEKASL
SGTQTIKAELEQAKIAIEQARRVGDLARMSELQYGKIPELEKQLEAATQL
EGKTMRLLRNKVTDAEIAEVLARWTGIPVSRMMESEREKLLRMEQELHHR
VIGQNEAVDAVSNAIRRSRAGLADPNRPIGSFLFLGPTGVGKTELCKALA
NFMFDSDEAMVRIDMSEFMEKHSVSRLVGAPPGYVGYEEGGYLTEAVRRR
PYSVILLDAVEKAHPDVFNILLQVLDDGRLTDGQGRTVDFRNTVVIMTSN
LGSDLIQERFGELDYAHMKELVLGVVSHNFRPEFINRIDEVVVFHPLGEQ
HIASIAQIQLKRLYKRLEERGYEIHISDEALKLLSENGYDPVYGARPLKR
AIQQQIENPLAQQILSGELVPGKVIRLEVNEDRIVAVQH
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 chain6rn4 Chain C Residue 1002 [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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PDB6rn4 Two-Step Activation Mechanism of the ClpB Disaggregase for Sequential Substrate Threading by the Main ATPase Motor.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		R569 T607 G608 V609 G610 K611 T612 E613 N719 R815 K818
Binding residue
(residue number reindexed from 1)		R400 T438 G439 V440 G441 K442 T443 E444 N550 R646 K649
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Thu Dec 5 10:33:40 2024

A problem occurred in a Python script. Here is the sequence of function calls leading up to the error, in the order they occurred.

 /var/www/html/BioLiP/pdb.cgi in <module>()
   1435     title=pdb2title(pdbid)
   1436     if bs.startswith("BS"):
=> 1437         pubmed,uniprot=display_interaction(pdbid,asym_id,bs,title)
   1438     else:
   1439         if lig3:
pubmed = '', uniprot = '', display_interaction = <function display_interaction>, pdbid = '6rn4', asym_id = 'C', bs = 'BS03', title = 'Two-Step Activation Mechanism of the ClpB Disagg...ial Substrate Threading by the Main ATPase Motor.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6rn4', asym_id='C', bs='BS03', title='Two-Step Activation Mechanism of the ClpB Disagg...ial Substrate Threading by the Main ATPase Motor.')
   1295         display_ec(ec,csaOrig,csaRenu)
   1296     if go:
=> 1297         display_go(go,uniprot,pdbid,asym_id)
   1298     return pubmed,uniprot
   1299 
global display_go = <function display_go>, go = '0005524,0005737,0009408,0016887,0042026', uniprot = '', pdbid = '6rn4', asym_id = 'C'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0005524,0005737,0009408,0016887,0042026', uniprot='', pdbid='6rn4', asym_id='C')
    480         '''.replace("$namespace_link",namespace_link
    481           ).replace("$namespace",namespace
=>  482           ).replace("$uniprot",u
    483         ))
    484         for l,(term,name) in enumerate(go2aspect[Aspect]):
u undefined

UnboundLocalError: local variable 'u' referenced before assignment
      args = ("local variable 'u' referenced before assignment",)
      with_traceback = <built-in method with_traceback of UnboundLocalError object>