Structure of PDB 3qi8 Chain B Binding Site BS01

Receptor Information
>3qi8 Chain B (length=452) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTR
YISSQRLVKEACDESRFDKNLSQARKFVRDFAGDGLATSWTHEKNWKKAR
NILLPRLSQQAMKGYHAMMVDIAVQLVQKWERLNSDEHIEVPEDMTRLTL
DTIGLCGFNYRINSFYRDQPHPFITSMVRALDEVMNKLQRANPDDPAYDE
NKRQFQEDIKVMNDLVDKIIADRKADDLLTHMLHGKDGEPLDDENIRYQI
ITFLIAGHETTSGLLTFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQV
KQLKYVGMVLNEALRIWPTAPAFSLYAKEDTMLGGEYPLEKGDELMVLIP
QLHRDKTVWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALH
EATLVLGMMLKHFDFEDHTNYELDIEETLTLKPKGFVIKAKSKKIPLGGI
PS
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain3qi8 Chain B Residue 472 [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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PDB3qi8 Engineered Bacterial Mimics of Human Drug Metabolizing Enzyme CYP2C9
Resolution3.2 Å
Binding residue
(original residue number in PDB)		K69 R75 L86 R100 A264 G265 T268 L322 A328 F331 P392 F393 G394 R398 C400 I401 G402 F405 A406
Binding residue
(residue number reindexed from 1)		K69 R75 L86 R100 A256 G257 T260 L314 A320 F323 P384 F385 G386 R390 C392 I393 G394 F397 A398
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Thu Feb 20 15:19:12 2025

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 = '3qi8', asym_id = 'B', bs = 'BS01', title = 'Engineered Bacterial Mimics of Human Drug Metabolizing Enzyme CYP2C9'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3qi8', asym_id='B', bs='BS01', title='Engineered Bacterial Mimics of Human Drug Metabolizing Enzyme CYP2C9')
   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 = '0004497,0005506,0016705,0020037', uniprot = '', pdbid = '3qi8', asym_id = 'B'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004497,0005506,0016705,0020037', uniprot='', pdbid='3qi8', asym_id='B')
    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>