Structure of PDB 4i49 Chain A Binding Site BS01

Receptor Information
>4i49 Chain A (length=424) Species: 528360 (Neisseria gonorrhoeae SK-93-1035) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSFVAHFREAAPYIRQMRGTTLVAGIDGRLLEGGTLNKLAADIGLLSQLG
IRLVLIHGAYHFLDRLAAAQGRTPHYCRGLRVTDETSLGQAQQFAGTVRS
RFEAALCGSSVPLVSGNFLTARPIGVIDGTDMEYAGVIRKTDTAALRFQL
DAGNIVWMPPLGHSYGGKTFNLDMVQAAASVAVSLQAEKLVYLTLSDGIS
RPDGTLAETLSAQEAQSLAEHAASETRRLISSAVAALEGGVHRVQILNGA
ADGSLLQELFTRNGIGTSIAKEAFVSIRQAHSGDIPHIAALIRPLEEQGI
LLHRSREYLENHISEFSILEHDGNLYGCAALKTFAEADCGEIACLAVSPQ
AQDGGYGERLLAHIIDKARGIGISRLFALSTNTGEWFAERGFQTASEDEL
PETRRKDYRSNGRNSHILVRRLHR
Ligand information
Ligand ID1C4
InChIInChI=1S/C28H45N8O21P3S/c1-28(2,22(42)25(43)31-6-5-16(37)30-7-8-61-10-17(38)35-14(27(44)45)3-4-18(39)40)11-54-60(51,52)57-59(49,50)53-9-15-21(56-58(46,47)48)20(41)26(55-15)36-13-34-19-23(29)32-12-33-24(19)36/h12-15,20-22,26,41-42H,3-11H2,1-2H3,(H,30,37)(H,31,43)(H,35,38)(H,39,40)(H,44,45)(H,49,50)(H,51,52)(H2,29,32,33)(H2,46,47,48)/t14-,15+,20+,21+,22-,26+/m0/s1
InChIKeyWCWCYRFADJEDNS-NOTSHUFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CCC(=O)O)C(=O)O)O
CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CCC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C(NC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCC(=O)O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NC(CCC(=O)O)C(=O)O)O
FormulaC28 H45 N8 O21 P3 S
Name(2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicosan-20-yl}amino)pentanedioic acid (non-preferred name)
ChEMBL
DrugBank
ZINCZINC000205721684
PDB chain4i49 Chain A Residue 501 [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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PDB4i49 Structure of the complex of Neisseria gonorrhoeae N-acetyl-l-glutamate synthase with a bound bisubstrate analog.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I312 L313 L314 R316 A355 C356 L357 A358 V359 Q364 D365 G367 G369 E370 L391 S392 T395 W398 F399 R425 S427
Binding residue
(residue number reindexed from 1)		I300 L301 L302 R304 A343 C344 L345 A346 V347 Q352 D353 G355 G357 E358 L379 S380 T383 W386 F387 R413 S415
Annotation score3
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Mon Nov 25 02:09:39 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 = '4i49', asym_id = 'A', bs = 'BS01', title = 'Structure of the complex of Neisseria gonorrhoea...utamate synthase with a bound bisubstrate analog.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4i49', asym_id='A', bs='BS01', title='Structure of the complex of Neisseria gonorrhoea...utamate synthase with a bound bisubstrate analog.')
   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 = '0004042,0005737,0006526,0016747', uniprot = '', pdbid = '4i49', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004042,0005737,0006526,0016747', uniprot='', pdbid='4i49', 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>