Structure of PDB 3loo Chain A Binding Site BS01

Receptor Information

>3loo Chain A (length=335) Species: 7165 (Anopheles gambiae)

LRDGMLVGLGNPLLDISAVVEKDLLNKYDMQPNNAILAEEKHMPMYQELI
EKYQAEYIAGGSVQNSLRVAQWILQRPRTAIFFGCVGQDEYARILEERAT
SNGVNVQYQRSATSPTGTCAVLVTGTQRSLCANLAAANDFTPEHLRSDGN
RAYLQGAQFFYVSGFFFTVSFESALSVAKEAAATGRMFMMNLSAPFVPQF
YKNNLEEIFPYVDVLFGNETEAIALAKEFNYGTEDLREIGKRIAALPKEN
GKRKRIVIITQGSDPVLLIEAGTDNVREFPVQKLATNGAGDAFVGGFLAQ
LLQSRTVDVCIKCGIWAAREIIQRSGCTFEGEPSF

Ligand information

• Ligand ID: B4P
• InChI: InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
• InChIKey: YOAHKNVSNCMZGQ-XPWFQUROSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N
• Formula: C20 H28 N10 O19 P4
• Name: BIS(ADENOSINE)-5'-TETRAPHOSPHATE
• ChEMBL: CHEMBL339385
• ZINC: ZINC000096014967
• PDB chain: 3loo Chain A Residue 349

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3loo A High-Affinity Adenosine Kinase from Anopheles gambiae.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): N14 L16 D18 G64 C122 A135 F168 T263 G265 S266 V284 L287 N296 G297 A298 G299 D300 A327 I331
• Binding residue (residue number reindexed from 1): N11 L13 D15 G61 C119 A132 F165 T260 G262 S263 V281 L284 N287 G288 A289 G290 D291 A318 I322
• Annotation score: 4
• Binding affinity: MOAD: Ki=860nM
  PDBbind-CN: -logKd/Ki=6.07,Ki=860nM

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sat Nov 16 00:48:52 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 = '3loo', asym_id = 'A', bs = 'BS01', title = 'A High-Affinity Adenosine Kinase from Anopheles gambiae.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3loo', asym_id='A', bs='BS01', title='A High-Affinity Adenosine Kinase from Anopheles gambiae.')

   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 = '0004001,0006166,0016301', uniprot = '', pdbid = '3loo', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004001,0006166,0016301', uniprot='', pdbid='3loo', asym_id='A')

    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>