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(-) Description

Title :  TERNARY COMPLEX OF OBCA WITH C4-COA ADDUCT AND OXALATE
 
Authors :  J. T. Oh, E. Goo, I. Hwang, S. Rhee
Date :  17 Nov 13  (Deposition) - 19 Mar 14  (Release) - 07 May 14  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  2.28
Chains :  Asym. Unit :  A
Biol. Unit 1:  A  (1x)
Biol. Unit 2:  A  (2x)
Keywords :  Alpha/Beta Barrel Protein, Oxlate Biosynthase, Lyase (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  J. Oh, E. Goo, I. Hwang, S. Rhee
Structural Basis For Bacterial Quorum Sensing-Mediated Oxalogenesis.
J. Biol. Chem. V. 289 11465 2014
PubMed-ID: 24616091  |  Reference-DOI: 10.1074/JBC.M113.543462

(-) Compounds

Molecule 1 - OBCA, OXALATE BIOSYNTHETIC COMPONENT A
    Chains: A
    EC Number: 4.1.3.-
    Engineered: YES
    Expression System: ESCHERICHIA COLI
    Expression System Taxid: 562
    Gene: BGLU_2G18790
    Organism Scientific: BURKHOLDERIA GLUMAE
    Organism Taxid: 626418
    Strain: BGR1

 Structural Features

(-) Chains, Units

  1
Asymmetric Unit : A
Biological Unit 1 (1x): A
Biological Unit 2 (2x): A

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (3, 3)

Asymmetric Unit (3, 3)
No.NameCountTypeFull Name
12KQ1Ligand/Ion(3S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-4-OXIDANYL-3-PHOSPHONOOXY-OXOLAN-2-YL]METHOXY-OXIDANYL-PHOSPHORYL]OXY-OXIDANYL-PHOSPHORYL]OXY-3,3-DIMETHYL-2-OXIDANYL-BUTANOYL]AMINO]PROPANOYLAMINO]ETHYLSULFANYL]-3-OXIDANYL-BUTANOIC ACID
2CO1Ligand/IonCOBALT (II) ION
3OXL1Ligand/IonOXALATE ION
Biological Unit 1 (2, 2)
No.NameCountTypeFull Name
12KQ1Ligand/Ion(3S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-4-OXIDANYL-3-PHOSPHONOOXY-OXOLAN-2-YL]METHOXY-OXIDANYL-PHOSPHORYL]OXY-OXIDANYL-PHOSPHORYL]OXY-3,3-DIMETHYL-2-OXIDANYL-BUTANOYL]AMINO]PROPANOYLAMINO]ETHYLSULFANYL]-3-OXIDANYL-BUTANOIC ACID
2CO-1Ligand/IonCOBALT (II) ION
3OXL1Ligand/IonOXALATE ION
Biological Unit 2 (2, 4)
No.NameCountTypeFull Name
12KQ2Ligand/Ion(3S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-4-OXIDANYL-3-PHOSPHONOOXY-OXOLAN-2-YL]METHOXY-OXIDANYL-PHOSPHORYL]OXY-OXIDANYL-PHOSPHORYL]OXY-3,3-DIMETHYL-2-OXIDANYL-BUTANOYL]AMINO]PROPANOYLAMINO]ETHYLSULFANYL]-3-OXIDANYL-BUTANOIC ACID
2CO-1Ligand/IonCOBALT (II) ION
3OXL2Ligand/IonOXALATE ION

(-) Sites  (3, 3)

Asymmetric Unit (3, 3)
No.NameEvidenceResiduesDescription
1AC1SOFTWAREHIS A:222 , HIS A:224 , GLU A:473 , OXL A:602 , 2KQ A:603BINDING SITE FOR RESIDUE CO A 601
2AC2SOFTWAREHIS A:224 , SER A:277 , ARG A:279 , TYR A:322 , PHE A:348 , GLU A:473 , CO A:601 , 2KQ A:603 , HOH A:844BINDING SITE FOR RESIDUE OXL A 602
3AC3SOFTWAREVAL A:14 , ARG A:127 , LEU A:131 , LYS A:193 , HIS A:222 , HIS A:224 , SER A:275 , SER A:277 , ARG A:279 , SER A:308 , GLU A:346 , PHE A:348 , PRO A:449 , PRO A:451 , ARG A:469 , GLU A:473 , ASP A:474 , LEU A:476 , VAL A:487 , CO A:601 , OXL A:602 , HOH A:725 , HOH A:729 , HOH A:819BINDING SITE FOR RESIDUE 2KQ A 603

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 4NNC)

(-) Cis Peptide Bonds  (1, 1)

Asymmetric Unit
No.Residues
1Lys A:369 -Pro A:370

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 4NNC)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 4NNC)

(-) Exons   (0, 0)

(no "Exon" information available for 4NNC)

(-) Sequences/Alignments

Asymmetric Unit
   Reformat: Number of residues per line =  ('0' or empty: single-line sequence representation)
  Number of residues per labelling interval =   
  UniProt sequence: complete  aligned part    
   Show mapping: SCOP domains CATH domains Pfam domains Secondary structure (by author)
SAPs(SNPs) PROSITE motifs Exons
(details for a mapped element are shown in a popup box when the mouse pointer rests over it) 
Chain A from PDB  Type:PROTEIN  Length:483
                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                   
               SCOP domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author .eeeeee.......ee.......eeehhhhhhhhhhhhhhhhhhhhhhh.eeee....eeeee........eehhhhhhh.hhhhhhhhhhhhhhh..ee.....ee.....eeeeehhhhhhhhhhhhhhhhhhhhhh..ee...eeee....ee.....hhhhhhhhhhhhhhh...eeee..ee....eeeee...eeeee...ee..hhhhhhhhhhhhhhhh...eeee......hhhhh..hhhhhh............eeee.....ee........hhhhhhhhhhhhhhhh.eeeeee.hhhhhhhhhh.hhhhhhhh...eeeeee....eeee......eee....hhhhhhhhhhhhh..hhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeee.hhhhhhhhhhhhhhh...eeee......eee.......eee..hhhhhhhhhhhhhhh...ee.hhhhhhhhhh. Sec.struct. author
                 SAPs(SNPs) --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4nnc A   2 TSLYITAAPIGAVPKFLDPFEATFIPSFLLEGFFDADRCASIAADLKTDGWEVVPAGGRLLQVGHAQPIAAHFPKPWLAALSNKLARRIVLQLTTYGWIVSEQGDLLWEHERQHHYLPPALIEAIEKESPALLKNMEEAGWIACAAGYWQAGKARSPYLPITPEAITEETIRSMRAGAAVVHLHTRDLSDRRRIEIPGLGVVTVGSQRNQIVLDDYDAIVPMVKKREPAAILNLSTSVRGDRHGARSKLRRAHLKFYDDVGSAPEVASLSPAAVVFQGGGGYDNAPDFLDAQFDHFERVGTRPEVEVFNHAIVDNATSLYRDRLLRTGKPVLFMLVAGVDQYRRDPITGEVEDDSLIARVVREEISSLLADESADSHRRAVELAIGQLRPVVERLRASFPVSKISILLPGPMQNLLVDVALGLGLDGIRVGLEDGLTVNDARVPGGVRKARGTWEQVSLVREELLGRGATILTAAQVRDMFGL 523
                                    11        21        31        41        51        61       110       120       130       140       150       160       170       180       190       200       210       220       230       240       250       260       270       280       290       300       310       320       330       340       350       360       370       380       390       400       410       420       430       440       450       460       470       480       490       500       510       520   
                                                                                               70|                                                                                                                                                                                                                                                                                                                                                                                                                             
                                                                                               110
   Legend:   → Mismatch (orange background)
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  extra numbering lines below/above indicate numbering irregularities and modified residue names etc., number ends below/above '|'

 Classification and Annotation

(-) SCOP Domains  (0, 0)

(no "SCOP Domain" information available for 4NNC)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 4NNC)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 4NNC)

(-) Gene Ontology  (4, 4)

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        C5AJX5_BURGB | C5AJX5: 4nna 4nnb

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4nna 4nnb