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MolNFT v1 · #146870 · protein + DNA + RNA

Crystal structure of mycobacterium tuberculosis transcription initiation COMPLEX(ECF sigma factor L) containing 5NT RNA with 4NT spacer

6DV9 · DNA-directed RNA polymerase subunit alpha: “Crystal structure of mycobacterium tuberculosis transcription initiation COMPLEX(ECF sigma factor L)…”. X-ray diffraction, 2 ligands (ZN, MG), 20 pockets (best druggability 0.84). MolNFT…

PDB
6DV9
Type
protein + DNA + RNA
Length
3,148 residues
Chains
9
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
DNA-directed RNA polymerase subunit alpha; DNA-directed RNA polymerase subunit beta…
EC
2.7.7.6
UniProt
P9WGZ1, P9WGY9, P9WGY7, P9WGY5, P9WGH5
Ligands
ZN, MG
Pockets
20 · best druggability 0.84

Structure

x-ray diffraction · 9 distinct chains · 36% helix, 22% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ADNA-directed RNA polymerase subunit alpha (EC 2.7.7.6)protein22520% helix, 40% strandP9WGZ1
BDNA-directed RNA polymerase subunit alpha (EC 2.7.7.6)protein23321% helix, 40% strandP9WGZ1
CDNA-directed RNA polymerase subunit beta (EC 2.7.7.6)protein112626% helix, 27% strandP9WGY9
DDNA-directed RNA polymerase subunit beta' (EC 2.7.7.6)protein126545% helix, 14% strandP9WGY7
EDNA-directed RNA polymerase subunit omega (EC 2.7.7.6)protein8146% helix, 1% strandP9WGY5
FEcf RNA polymerase sigma factor siglprotein17473% helix, 2% strandP9WGH5
IRNA (5'-R(*CP*UP*CP*GP*A)-3')rna5——
GDNA (5'- D(*GP*CP*AP*TP*CP*CP*GP*TP*GP*AP*GP*TP*CP*GP*AP*GP*G)-3')dna17——
HDNA (5'- D(P*CP*GP*TP*GP*TP*CP*AP*GP*AP*GP*TP*GP*TP*CP*AP*CP*GP*GP*AP*TP*GP*C) -3')dna22——

Ligands and binding sites

  • ZN · Zinc ion · metal · 2 copies · chains D
  • MG · Magnesium ion · metal · chains D, I

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
19980.840.85106empty
211930.830.84115empty
311300.830.84117empty
46540.810.8579empty
54470.800.8943empty

Interfaces

20 interfaces between chains.

  • C–D · 8648 Ų buried · 120 hydrogen bonds · protein-protein
  • A–B · 2476 Ų buried · 15 hydrogen bonds · protein-protein
  • D–E · 2292 Ų buried · 26 hydrogen bonds · protein-protein
  • A–C · 2149 Ų buried · 33 hydrogen bonds · protein-protein
  • D–F · 2126 Ų buried · 22 hydrogen bonds · protein-protein

Compared structures

  • 6DV9 · Crystal structure of Mycobacterium tuberculosis transcription initiation complex(ECF… · the same entry in another collection · chain H against H, TM-score 1.00
  • P9WGY9 · AlphaFold monomer V2.0 prediction for DNA-directed RNA polymerase subunit beta (P9WGY9) · a predicted model of the same protein · chain C against A, TM-score 0.98
  • P9WGY5 · AlphaFold monomer V2.0 prediction for DNA-directed RNA polymerase subunit omega (P9WGY5) · a predicted model of the same protein · chain E against A, TM-score 0.94
  • P9WGY7 · AlphaFold monomer V2.0 prediction for DNA-directed RNA polymerase subunit beta' (P9WGY7) · a predicted model of the same protein · chain D against A, TM-score 0.92

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