PDB entry 5kgs

View 5kgs on RCSB PDB site
Description: Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one
Class: Transferase/Transferase inhibitor
Keywords: transaminase, PLP, Transferase, Transferase-inhibitor complex, Transferase-Transferase inhibitor complex
Deposited on 2016-06-13, released 2017-06-14
The last revision prior to the SCOPe 2.08 freeze date was dated 2019-12-11, with a file datestamp of 2019-12-06.
Experiment type: XRAY
Resolution: 2.1 Å
R-factor: N/A
AEROSPACI score: 0.29 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase
    Species: Mycobacterium bovis (strain ATCC BAA-935 / AF2122/97) [TaxId:233413]
    Gene: bioA, Mb1595
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.08: d5kgsa_
  • Chain 'B':
    Compound: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase
    Species: Mycobacterium bovis (strain ATCC BAA-935 / AF2122/97) [TaxId:233413]
    Gene: bioA, Mb1595
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.08: d5kgsb_
  • Heterogens: PLP, 6SR, PGE, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >5kgsA (A:)
mgsshhhhhhssglvprgshmaaatggltpeqiiavdgahlwhpyssigreavspvvava
ahgawltlirdgqpievldamsswwtaihghghpaldqalttqlrvmnhvmfgglthepa
arlakllvditpagldtvffsdsgsvsvevaakmalqywrgrglpgkrrlmtwrggyhgd
tflamsicdphggmhslwtdvlaaqvfapqvprdydpaysaafeaqlaqhagelaavvve
pvvqgaggmrfhdprylhdlrdicrryevllifdeiatgfgrtgalfaadhagvspdimc
vgkaltggylslaatlctadvahtisagaagalmhgptfmanplacavsvasvelllgqd
wrtritelaagltagldtaralpavtdvrvcgaigviecdrpvdlavatpaaldrgvwlr
pfrnlvyamppyictpaeitqitsamvevarlvgslp

    Sequence, based on observed residues (ATOM records): (download) 
    >5kgsA (A:)
ltpeqiiavdgahlwhpyssigreavspvvavaahgawltlirdgqpievldamsswwta
ihghghpaldqalttqlrvmnhvmfgglthepaarlakllvditpagldtvffsdsgsvs
vevaakmalqywrgrglpgkrrlmtwrggyhgdtflamsicdphggmhslwtdvlaaqvf
apqvprdydpaysaafeaqlaqhagelaavvvepvvqgaggmrfhdprylhdlrdicrry
evllifdeiatgfgrtgalfaadhagvspdimcvgkaltggylslaatlctadvahtisa
gaagalmhgptfmanplacavsvasvelllgqdwrtritelaagltagldtaralpavtd
vrvcgaigviecdrpvdlavatpaaldrgvwlrpfrnlvyamppyictpaeitqitsamv
evarlvgsl

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >5kgsB (B:)
mgsshhhhhhssglvprgshmaaatggltpeqiiavdgahlwhpyssigreavspvvava
ahgawltlirdgqpievldamsswwtaihghghpaldqalttqlrvmnhvmfgglthepa
arlakllvditpagldtvffsdsgsvsvevaakmalqywrgrglpgkrrlmtwrggyhgd
tflamsicdphggmhslwtdvlaaqvfapqvprdydpaysaafeaqlaqhagelaavvve
pvvqgaggmrfhdprylhdlrdicrryevllifdeiatgfgrtgalfaadhagvspdimc
vgkaltggylslaatlctadvahtisagaagalmhgptfmanplacavsvasvelllgqd
wrtritelaagltagldtaralpavtdvrvcgaigviecdrpvdlavatpaaldrgvwlr
pfrnlvyamppyictpaeitqitsamvevarlvgslp

    Sequence, based on observed residues (ATOM records): (download) 
    >5kgsB (B:)
gltpeqiiavdgahlwhpyssigreavspvvavaahgawltlirdgqpievldamsswwt
aihghghpaldqalttqlrvmnhvmfgglthepaarlakllvditpagldtvffsdsgsv
svevaakmalqywrgrglpgkrrlmtwrggyhgdtflamsicdphggmhslwtdvlaaqv
fapqvprdydpaysaafeaqlaqhagelaavvvepvvqgaggmrfhdprylhdlrdicrr
yevllifdeiatgfgrtgalfaadhagvspdimcvgkaltggylslaatlctadvahtis
agaagalmhgptfmanplacavsvasvelllgqdwrtritelaagltagldtaralpavt
dvrvcgaigviecdrpvdlavatpaaldrgvwlrpfrnlvyamppyictpaeitqitsam
vevarlvgs