Structure of PDB 4a3j Chain B Binding Site BS04

Receptor Information

>4a3j Chain B (length=1115) Species: 4932 (Saccharomyces cerevisiae)

DESAPITAEDSWAVISAFFREKGLVSQQLDSFNQFVDYTLQDIICEDSTL
IISFGKIYVTKPMVNESDGVTHALYPQEARLRNLTYSSGLFVDVKKKVFI
GRLPIMLRSKNCYLSEATESDLYKLKECPFDMGGYFIINGSEKVLIAQER
SAGNIVQVFKKAAPSPISHVAEIRSALEKGSRFISTLQVKLYGREGSSAR
TIKATLPYIKQDIPIVIIFRALGIIPDGEILEHICYDVNDWQMLEMLKPC
VEDGFVIQDRETALDFIGRRGTALGIKKEKRIQYAKDILQKEFLPHITQL
EGFESRKAFFLGYMINRLLLCALDRKDQDDRDHFGKKRLDLAGPLLAQLF
KTLFKKLTKDIFRYMQRTVELAINAKTITSGLKYALATGNWGEQKKAMSS
RAGVSQVLNRYTYSSTLSHLRRTNTPIAKPRQLHNTHWGLVCPAETPEGQ
ACGLVKNLSLMSCISVGTDPMPIITFLSEWGMEPLEDYVPHQSPDATRVF
VNGVWHGVHRNPARLMETLRTLRRKGDINPEVSMIRDIREKELKIFTDAG
RVYRPLFIVEDDESLGHKELKVRKGHIAKLMATEYQDEYTWSSLLNEGLV
EYIDAEEEESILIAMQPEDLEPAEADVDPAKRIRVSHHATTFTHCEIHPS
MILGVAASIIPFPDHNQSPRNTYQSAMGKQAMGVFLTNYNVRMDTMANIL
YYPQKPLGTTRAMEYLKFRELPAGQNAIVAIACYSGYNQEDSMIMNQSSI
DRGLFRSLFFRSYMDQEKKYGMSITETFEKPQRTNTLRMKHGTYDKLDDD
GLIAPGVRVSGEDVIIGKTTPISSKRDASTPLRSTENGIVDQVLVTTNQD
GLKFVKVRVRTTKIPQIGDKFASRHGQKGTIGITYRREDMPFTAEGIVPD
LIINPHAIPSRMTVAHLIECLLSKVAALSGNEGDASPFTDITVEGISKLL
REHGYQSRGFEVMYNGHTGKKLMAQIFFGPTYYQRLRHMVDDKIHARARG
PMQVLTRQPVEGRSRDGGLRFGEMERDCMIAHGAASFLKERLMEASDAFR
VHICGICGLMTVIAKLNHNQFECKGCDNKIDIYQIHIPYAAKLLFQELMA
MNITPRLYTDRSRDF

Ligand information

• Ligand ID: G2P
• InChI: InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-30(20,21)3-31(22,23)29-32(24,25)26/h2,4,6-7,10,17-18H,1,3H2,(H,20,21)(H,22,23)(H2,24,25,26)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
• InChIKey: GXTIEXDFEKYVGY-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc2c(n1C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)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)C[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(C[P@@](=O)(O)OP(=O)(O)O)O)O)O)N=C(NC2=O)N
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
• Formula: C11 H18 N5 O13 P3
• Name: PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER
• ChEMBL: CHEMBL1232908
• DrugBank: DB03532
• ZINC: ZINC000016051609
• PDB chain: 4a3j Chain T Residue 1024

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4a3j Structural Basis of Initial RNA Polymerase II Transcription.
• Resolution: 3.7 Å
• Binding residue (original residue number in PDB): R766 R1020
• Binding residue (residue number reindexed from 1): R670 R911
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D837
• Catalytic site (residue number reindexed from 1): D741
• Enzyme Commision number: 2.7.7.6: DNA-directed RNA polymerase.

Gene Ontology

Molecular Function

• GO:0001055 RNA polymerase II activity
• GO:0003677 DNA binding
• GO:0003729 mRNA binding
• GO:0003899 DNA-directed 5'-3' RNA polymerase activity
• GO:0003968 RNA-dependent RNA polymerase activity
• GO:0005515 protein binding
• GO:0008270 zinc ion binding
• GO:0016779 nucleotidyltransferase activity
• GO:0032549 ribonucleoside binding
• GO:0034062 5'-3' RNA polymerase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0001172 RNA-templated transcription
• GO:0006351 DNA-templated transcription
• GO:0006366 transcription by RNA polymerase II
• GO:0006367 transcription initiation at RNA polymerase II promoter
• GO:0006368 transcription elongation by RNA polymerase II

Cellular Component

• GO:0000428 DNA-directed RNA polymerase complex
• GO:0005634 nucleus
• GO:0005654 nucleoplasm
• GO:0005665 RNA polymerase II, core complex
• GO:0005739 mitochondrion
• GO:0010494 cytoplasmic stress granule

External links

• PDB: RCSB:4a3j, PDBe:4a3j, PDBj:4a3j
• PDBsum: 4a3j
• PubMed: 22056778
• UniProt: P08518|RPB2_YEAST DNA-directed RNA polymerase II subunit RPB2 (Gene Name=RPB2)