Structure of PDB 4r54 Chain A Binding Site BS02

Receptor Information
>4r54 Chain A (length=357) Species: 406563 (Streptococcus pneumoniae SP23-BS72) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQD
ITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQN
PDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIV
STYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPI
AFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSA
HSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRD
TFVGRIRKDLDAEKGIHMWVVSDNLLKGAAWNSVQIAETLHERGLVRPTA
ELKFELK
Ligand information
Ligand ID3JM
InChIInChI=1S/C11H10O6/c12-8(13)5-4-6-2-1-3-7(10(14)15)9(6)11(16)17/h1-3H,4-5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyKVTUASDNLLIPPQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cccc(c1C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)C(=O)O)C(=O)O)CCC(=O)O
CACTVS 3.385OC(=O)CCc1cccc(C(O)=O)c1C(O)=O
FormulaC11 H10 O6
Name3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid;
3-carboxy-ethyl-phthalic acid
ChEMBL
DrugBank
ZINCZINC000219657871
PDB chain4r54 Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4r54 A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		G73 S74 T95 S96 R99 K223
Binding residue
(residue number reindexed from 1)		G72 S73 T94 S95 R98 K222
Annotation score1
Binding affinityMOAD: Ki=2.2mM
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Wed Nov 27 21:54:40 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 = '4r54', asym_id = 'A', bs = 'BS02', title = 'A cautionary tale of structure-guided inhibitor ...ial enzyme in the aspartate-biosynthetic pathway.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4r54', asym_id='A', bs='BS02', title='A cautionary tale of structure-guided inhibitor ...ial enzyme in the aspartate-biosynthetic pathway.')
   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 = '0004073,0008652,0009086,0009088,0009089,0009097,0016620,0046983,0050661,0051287', uniprot = '', pdbid = '4r54', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004073,0008652,0009086,0009088,0009089,0009097,0016620,0046983,0050661,0051287', uniprot='', pdbid='4r54', 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>