Structure of PDB 4r5h Chain A Binding Site BS01

Receptor Information
>4r5h Chain A (length=359) 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
ELKFELKLE
Ligand information
Ligand ID3JN
InChIInChI=1S/C12H10O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1-5H,6H2,(H,13,14)(H,15,16)(H,17,18)/b4-2+
InChIKeyIVICCMHKRTYMTD-DUXPYHPUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C\C=C\c1cccc(C(O)=O)c1C(O)=O
CACTVS 3.385OC(=O)CC=Cc1cccc(C(O)=O)c1C(O)=O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)C(=O)O)C(=O)O)C=CCC(=O)O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)C(=O)O)C(=O)O)/C=C/CC(=O)O
ACDLabs 12.01O=C(O)C/C=C/c1cccc(C(=O)O)c1C(=O)O
FormulaC12 H10 O6
Name3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid;
3-carboxy-propenyl-phthalic acid
ChEMBL
DrugBank
ZINCZINC000204184464
PDB chain4r5h Chain A Residue 407 [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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PDB4r5h A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S74 T95 S96 R99 N127 C128 Q155 G159 K223 R245 H252
Binding residue
(residue number reindexed from 1)		S73 T94 S95 R98 N126 C127 Q154 G158 K222 R244 H251
Annotation score1
Binding affinityMOAD: Ki=4.2mM
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Thu Nov 28 19:07:50 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 = '4r5h', asym_id = 'A', bs = 'BS01', 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='4r5h', asym_id='A', bs='BS01', 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 = '4r5h', 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='4r5h', 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>