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(-) Description

Title :  CRYSTAL STRUCTURE OF M. TUBERCULOSIS INHA INHIBITED BY PT506
 
Authors :  S. Eltschkner, A. Pschibul, L. A. Spagnuolo, W. Yu, P. J. Tonge, C. Kiske
Date :  10 Jan 17  (Deposition) - 15 Feb 17  (Release) - 22 Mar 17  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  1.95
Chains :  Asym. Unit :  A
Biol. Unit 1:  A  (4x)
Keywords :  Bacterial Enoyl-Acp Reductase, Diphenylether, Residence Time, Oxidoreductase (Keyword Search: [Gene Ontology, PubMed, Web (Google))
 
Reference :  L. A. Spagnuolo, S. Eltschkner, W. Yu, F. Daryaee, S. Davoodi, S. E. Knudson, E. K. Allen, J. Merino, A. Pschibul, B. Moree, N. Thivalapill, J. J. Truglio, J. Salafsky, R. A. Slayden, C. Kisker, P. J. Tonge
Evaluating The Contribution Of Transition-State Destabilization To Changes In The Residence Time Of Triazole-Based Inha Inhibitors.
J. Am. Chem. Soc. V. 139 3417 2017
PubMed-ID: 28151657  |  Reference-DOI: 10.1021/JACS.6B11148

(-) Compounds

Molecule 1 - ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH]
    ChainsA
    EC Number1.3.1.9
    EngineeredYES
    Expression SystemESCHERICHIA COLI
    Expression System Taxid562
    GeneINHA, RV1484, MTCY277.05
    Organism ScientificMYCOBACTERIUM TUBERCULOSIS
    Organism Taxid1773
    SynonymENOYL-ACP REDUCTASE,FAS-II ENOYL-ACP REDUCTASE,NADH- DEPENDENT 2-TRANS-ENOYL-ACP REDUCTASE

 Structural Features

(-) Chains, Units

  1
Asymmetric Unit A
Biological Unit 1 (4x)A

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (2, 2)

Asymmetric Unit (2, 2)
No.NameCountTypeFull Name
1NAD1Ligand/IonNICOTINAMIDE-ADENINE-DINUCLEOTIDE
2XTV1Ligand/Ion2-[4-[(4-CYCLOPROPYL-1,2,3-TRIAZOL-1-YL)METHYL]-2-OXIDANYL-PHENOXY]BENZENECARBONITRILE
Biological Unit 1 (2, 8)
No.NameCountTypeFull Name
1NAD4Ligand/IonNICOTINAMIDE-ADENINE-DINUCLEOTIDE
2XTV4Ligand/Ion2-[4-[(4-CYCLOPROPYL-1,2,3-TRIAZOL-1-YL)METHYL]-2-OXIDANYL-PHENOXY]BENZENECARBONITRILE

(-) Sites  (2, 2)

Asymmetric Unit (2, 2)
No.NameEvidenceResiduesDescription
1AC1SOFTWAREGLY A:14 , ILE A:15 , ILE A:16 , SER A:20 , ILE A:21 , PHE A:41 , LEU A:63 , ASP A:64 , VAL A:65 , SER A:94 , ILE A:95 , GLY A:96 , ILE A:122 , MET A:147 , ASP A:148 , LYS A:165 , ALA A:191 , GLY A:192 , PRO A:193 , ILE A:194 , THR A:196 , ALA A:198 , XTV A:302 , HOH A:403 , HOH A:422 , HOH A:441 , HOH A:444 , HOH A:447 , HOH A:493 , HOH A:501binding site for residue NAD A 301
2AC2SOFTWAREGLY A:96 , PHE A:97 , MET A:103 , PHE A:149 , PRO A:156 , TYR A:158 , MET A:161 , ALA A:198 , ILE A:202 , GLU A:219 , NAD A:301binding site for residue XTV A 302

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 5UGU)

(-) Cis Peptide Bonds  (0, 0)

(no "Cis Peptide Bond" information available for 5UGU)

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

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(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 5UGU)

(-) Exons   (0, 0)

(no "Exon" information available for 5UGU)

(-) 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    
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SAPs(SNPs) PROSITE motifs Exons
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Chain A from PDB  Type:PROTEIN  Length:268
                                                                                                                                                                                                                                                                                                            
               SCOP domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author .......eeeee......hhhhhhhhhhhhh..eeeeee..hhhhhhhhhh.......eee....hhhhhhhhhhhhhhhhh....eeeeee.....hhhhh...hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhh...eeeeeee....hhhhhh.......hhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhhh.. Sec.struct. author
                 SAPs(SNPs) ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5ugu A   2 TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    11        21        31        41        51        61        71        81        91       101       111       121       131       141       151       161       171       181       191       201       211       221       231       241       251       261        

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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 5UGU)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 5UGU)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 5UGU)

(-) Gene Ontology  (13, 13)

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 Related Entries

(-) Entries Sharing at Least One Protein Chain (UniProt ID)

UniProtKB/Swiss-Prot
        INHA_MYCTU | P9WGR11bvr 1eny 1enz 1p44 1p45 1zid 2aq8 2aqh 2aqi 2aqk 2b35 2b36 2b37 2h9i 2idz 2ie0 2ieb 2ied 2nsd 2ntj 2nv6 2pr2 2x22 2x23 3fne 3fnf 3fng 3fnh 3oew 3oey 3of2 4bge 4bgi 4bii 4bqp 4bqr 4cod 4d0r 4d0s 4dqu 4dre 4dti 4ohu 4oim 4oxk 4oxn 4oxy 4oyr 4qxm 4r9r 4r9s 4trj 4trm 4trn 4tro 4tzk 4tzt 4u0j 4u0k 4uvd 4uve 4uvg 4uvh 4uvi 5coq 5cp8 5cpb 5cpf 5g0s 5g0t 5g0u 5g0v 5g0w 5jfo 5mtp 5mtq 5mtr 5ugs 5ugt

(-) Related Entries Specified in the PDB File

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