Structure of PDB 5tmc Chain D Binding Site BS04

Receptor Information

>5tmc Chain D (length=1504) Species: 274 (Thermus thermophilus)

KKEVRKVRIALASPEKIRSWSYGEVEKPETINYRTLKPERDGLFDERIFG
PIKDYECACGKYKRQRFEGKVCERCGVEVTKSIVRRYRMGHIELATPAAH
IWFVKDVPSKIGTLLDLSATELEQVLYFSKYIVLDPKGAILNGVPVEKRQ
LLTDEEYRELRYGKQETYPLPPGVDALVKDGEEVVKGQELAPGVVSRLDG
VALYRFPRRVRVEYVKKERAGLRLPLAAWVEKEAYKPGEILAELPEPYLF
RAEEEGVVELKELEEGAFLVLRREDEPVATYFLPVGMTPLVVHGEIVEKG
QPLAEAKGLLRMPRQVRAAQVEAEEEGETVYLTLFLEWTEPKDYRVQPHM
NVVVPEGARVEAGDKIVAAIDPEEEVIAEAEGVVHLHEPASILVVKARVY
PFEDDVEVSTGDRVAPGDVLADGGKVKSDVYGRVEVDLVRNVVRVVESYD
IDARMGAEAIQQLLKELDLEALEKELLEEMKHPSRARRAKARKRLEVVRA
FLDSGNRPEWMILEAVPVLPPDLRPMVQVDGGRFATSDLNDLYRRLINRN
NRLKKLLAQGAPEIIIRNEKRMLQEAVDALLDNGRRGAPVTNPGSDRPLR
SLTDILSGKQGRFRQNLLGKRVDYSGRSVIVVGPQLKLHQCGLPKRMALE
LFKPFLLKKMEEKGIAPNVKAARRMLERQRDIKDEVWDALEEVIHGKVVL
LNRAPTLHRLGIQAFQPVLVEGQSIQLHPLVCEAFNADFDGDQMAVHVPL
SSFAQAEARIQMLSAHNLLSPASGEPLAKPSRDIILGLYYITQVRKEKKG
AGLEFATPEEALAAHERGEVALNAPIKVAGRETSVGRLKYVFANPDEALL
AVAHGIVDLQDVVTVRYMGKRLETSPGRILFARIVAEAVEDEKVAWELIQ
LDVPQEKNSLKDLVYQAFLRLGMEKTARLLDALKYYGFTFSTTSGITIGI
DDAVIPEEKKQYLEEADRKLLQIEQAYEMGFLTDRERYDQILQLWTETTE
KVTQAVFKNFEENYPFNPLYVMAQSGARGNPQQIRQLCGLRGLMQKPSGE
TFEVPVRSSFREGLTVLEYFISSHGARKGGADTALRTADSGYLTRKLVDV
THEIVVREADCGTTNYISVPLFQPDEVTRSLRLRKRADIEAGLYGRVLAR
EVEVLGVRLEEGRYLSMDDVHLLIKAAEAGEIQEVPVRSPLTCQTRYGVC
QKCYGYDLSMARPVSIGEAVGIVAAQSIGEPGTQLTMRTFHTGGVAGAAD
ITQGLPRVIELFEARRPKAKAVISEIDGVVRIEETEEKLSVFVESEGFSK
EYKLPKEARLLVKDGDYVEAGQPLTRGAIDPHQLLEAKGPEAVERYLVEE
IQKVYRAQGVKLHDKHIEIVVRQMMKYVEVTDPGDSRLLEGQVLEKWDVE
ALNERLIAEGKTPVAWKPLLMGVTKSALSTKSWLSAASFQNTTHVLTEAA
IAGKKDELIGLKENVILGRLIPAGTGSDFVRFTQVVDQKTLKAIEEARKE
AVEA

Ligand information

• Ligand ID: G4P
• InChI: InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
• InChIKey: BUFLLCUFNHESEH-UUOKFMHZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O[P@@](O)(=O)O[P](O)(O)=O)[C@H]3O
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3OP(=O)(O)OP(=O)(O)O
  OpenEye OEToolkits 1.5.0: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[P@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
• Formula: C10 H17 N5 O17 P4
• Name: GUANOSINE-5',3'-TETRAPHOSPHATE;
  guanosine tetraphosphate;
  ppGpp
• DrugBank: DB04022
• ZINC: ZINC000008217069
• PDB chain: 5tmc Chain D Residue 1605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tmc On the validation of crystallographic symmetry and the quality of structures.
• Resolution: 2.71 Å
• Binding residue (original residue number in PDB): N737 R783 K908 R1029 Q1235
• Binding residue (residue number reindexed from 1): N736 R782 K907 R1028 Q1234
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.6: DNA-directed RNA polymerase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0003677 DNA binding
• GO:0003899 DNA-directed 5'-3' RNA polymerase activity
• GO:0005515 protein binding
• GO:0008270 zinc ion binding
• GO:0016779 nucleotidyltransferase activity
• GO:0034062 5'-3' RNA polymerase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006351 DNA-templated transcription

Cellular Component

• GO:0000428 DNA-directed RNA polymerase complex

External links

• PDB: RCSB:5tmc, PDBe:5tmc, PDBj:5tmc
• PDBsum: 5tmc
• PubMed: 25352397
• UniProt: Q8RQE8|RPOC_THET8 DNA-directed RNA polymerase subunit beta' (Gene Name=rpoC)