Structure of PDB 4v59 Chain A Binding Site BS01

Receptor Information
>4v59 Chain A (length=1457) Species: 5541 (Thermomyces lanuginosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRPEVEQELAYTLLVELLAYQFAMPVRWIETQDVILAEKRTERIVEIGPS
DTLGGMARRTLQSKYEAYDAATSVQRQILCYCKDAKEIYYDVEPIDALTK
DQRALFKQQLEIIARYLKMDLRAGDKAFVASQESQKALQAQLDLWQAEHG
DIYAAGIEPAFDPLKARVYDSSWNWARQDALSMYYDIIFGRLRVVDREIV
SQCIQIMNRSNPLLLEFMQYHIDHCPTERGETYQLAKELGQQLIENCKEV
LGKPPVYKDVSIPTGPQTTIDARGNIQYQEVPRASARKFEHYVKQMAEGG
PISQYSNRTKVQNDLRSVYKLIRRQHRLSKSSQLQFNALYKDVIRALAMK
VETIPFLHLRKKDEFGNWEYSKKLTGIYLDGLEAAARSGLTFQGKHALMT
GAGAGSIGAEVLQGLLSGGAKVIVTTSRFSRQVTEYYQGIYARCGARGSQ
LVVVPFNQGSKQDVEALVNYIYDTKNGLGWDLDYVVPFAAIPENGREIDS
IDSKSELAHRIMLTNLLRLLGAIKTQKKERGYETRPAQVILPLSPNHGTF
GNDGLYSESKLALETLFNRWYSESWGNYLTICGAVIGWTRGTGLMSANNL
VAEGVEKLGVRTFSQQEMAFNLLGLMAPAIVNLCQSDPVFADLNGGLQFI
PDLKGLMTKLRKEIMETSAIRQAVIKETAIENKVVNGEDHEALYRRVITE
PRANLKYPFPELPDWDKDIKPLNDQLRGMVNLDKVVVVTGLAEIGPWGNA
RTRWEMEAYGKFSLEGCVEMAWMMGLIKNHNGPLKGKPYSGWVDAKTGEP
VDDKDVKAKYEKYILEHSGIRLIEPELFGGYDPNRKQLLQEVVIEQDLEP
FEASKEQAEEFKREHGDKVEIFEIPETGQYTVRLRKGATLLIPKALQFDR
LVAGQIPTGWDARRYGVPEDIIQQVDPVTLYVLVSVAEALLSSGITDPYE
FYKYVHLSEVGNCIGSGVGGTSALRGMYKDRYLDKPVQKDILQESFVNTM
AAWVNMLLLSSTGPIKTPVGACATAVESLDVGYDTIMQGKARVCLVGGFD
DFQEEGSYEFANMGATSNAKEEFARGREPGEMSRPTSTTRNGFMESQGCG
VQVIMTAQLALEMGVPIYGIVAMTSTATDKIGRSVPAPGQGVLTTAREKS
GNFPSPLLDIKYRRRQLELRRQQIKQWKESEYLYLQEEVAAIKSQRSEED
GPFDETAYLRERTEHIEREARRQEAEAQTSFGNEFWRRDSRIAPLRGALA
TWGLTIDDLGVASFHGTSTVANDKNESDVICQQLKHLGRTKGNAVLGIFQ
KYLTGHPKGAAGAWMLNGCLQVLNTGIVPGNRNADNVDKVMEQFDYIVYP
SRSIKTDGIKAFSVTSFGFGQKGAQAIGVHPKYLFATLDKAQYEAYCVKV
QARQKKAYRFFHNGLINNKLFVAKDKAPYEDRIQSKVFLNPQSRVTQESN
GELKFPA
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain4v59 Chain A Residue 1901 [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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PDB4v59 Structure of Fungal Fatty Acid Synthase and Implications for Iterative Substrate Shuttling
Resolution3.1 Å
Binding residue
(original residue number in PDB)		G659 I665 T684 S685 R686 N715 Q716 F746 A748 P800 Y814 K818 I844 L852
Binding residue
(residue number reindexed from 1)		G401 I407 T426 S427 R428 N457 Q458 F488 A490 P542 Y556 K560 I586 L594
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 30 20:10:21 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 = '4v59', asym_id = 'A', bs = 'BS01', title = 'Structure of Fungal Fatty Acid Synthase and Implications for Iterative Substrate Shuttling'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4v59', asym_id='A', bs='BS01', title='Structure of Fungal Fatty Acid Synthase and Implications for Iterative Substrate Shuttling')
   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 = '0000287,0004312,0004315,0004316,0005835,0006633,0008897,0016746,0042759', uniprot = '', pdbid = '4v59', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0000287,0004312,0004315,0004316,0005835,0006633,0008897,0016746,0042759', uniprot='', pdbid='4v59', 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>