PDB entry 6zqz

View 6zqz on RCSB PDB site
Description: [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors
Class: hydrolase
Keywords: PDE2A inhibitor, FEP, SBDD, Free energy perturbation, molecular dynamics, Alzheimers disease, phosphodiesterase, molecular design, binding free energy, HYDROLASE
Deposited on 2020-07-10, released 2020-11-04
The last revision prior to the SCOPe 2.08 freeze date was dated 2020-11-25, with a file datestamp of 2020-11-20.
Experiment type: XRAY
Resolution: 1.88 Å
R-factor: N/A
AEROSPACI score: 0.45 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: cGMP-dependent 3',5'-cyclic phosphodiesterase
    Species: Homo sapiens [TaxId:9606]
    Gene: PDE2A
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.08: d6zqza_
  • Chain 'B':
    Compound: cGMP-dependent 3',5'-cyclic phosphodiesterase
    Species: Homo sapiens [TaxId:9606]
    Gene: PDE2A
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.08: d6zqzb_
  • Chain 'C':
    Compound: cGMP-dependent 3',5'-cyclic phosphodiesterase
    Species: Homo sapiens [TaxId:9606]
    Gene: PDE2A
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.08: d6zqzc_
  • Chain 'D':
    Compound: cGMP-dependent 3',5'-cyclic phosphodiesterase
    Species: Homo sapiens [TaxId:9606]
    Gene: PDE2A
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.08: d6zqzd_
  • Heterogens: QOQ, ZN, MG, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >6zqzA (A:)
mgsddeytkllhdgiqpvaaidsnfasftytprslpeddtsmailsmlqdmnfinnykid
cptlarfclmvkkgyrdppyhnwmhafsvshfcyllyknleltnyledieifalfiscmc
hdldhrgtnnsfqvasksvlaalyssegsvmerhhfaqaiailnthgcnifdhfsrkdyq
rmldlmrdiilatdlahhlrifkdlqkmaevgydrnnkqhhrlllcllmtscdlsdqtkg
wkttrkiaeliykeffsqgdlekamgnrpmemmdrekayipelqisfmehiampiykllq
dlfpkaaelyervasnrehwtkvshkftirglpsnnsldfldeeyerhhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >6zqzA (A:)
ddeytkllhdgiqpvaaidsnfasftytprslpeddtsmailsmlqdmnfinnykidcpt
larfclmvkkgyrdppyhnwmhafsvshfcyllyknleltnyledieifalfiscmchdl
dhrgtnnsfqvasksvlaalyssegsvmerhhfaqaiailnthgcnifdhfsrkdyqrml
dlmrdiilatdlahhlrifkdlqkmaevgydrnnkqhhrlllcllmtscdlsdqtkgwkt
trkiaeliykeffsqgdlekamgnrpmemmdrekayipelqisfmehiampiykllqdlf
pkaaelyervasnrehwtkvshkftirglpsnnsldfld

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >6zqzB (B:)
mgsddeytkllhdgiqpvaaidsnfasftytprslpeddtsmailsmlqdmnfinnykid
cptlarfclmvkkgyrdppyhnwmhafsvshfcyllyknleltnyledieifalfiscmc
hdldhrgtnnsfqvasksvlaalyssegsvmerhhfaqaiailnthgcnifdhfsrkdyq
rmldlmrdiilatdlahhlrifkdlqkmaevgydrnnkqhhrlllcllmtscdlsdqtkg
wkttrkiaeliykeffsqgdlekamgnrpmemmdrekayipelqisfmehiampiykllq
dlfpkaaelyervasnrehwtkvshkftirglpsnnsldfldeeyerhhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >6zqzB (B:)
deytkllhdgiqpvaaidsnfasftytprslpeddtsmailsmlqdmnfinnykidcptl
arfclmvkkgyrdppyhnwmhafsvshfcyllyknleltnyledieifalfiscmchdld
hrgtnnsfqvasksvlaalyssegsvmerhhfaqaiailnthgcnifdhfsrkdyqrmld
lmrdiilatdlahhlrifkdlqkmaevgydrnnkqhhrlllcllmtscdlsdqtkgwktt
rkiaeliykeffsqgdlekamgnrpmemmdrekayipelqisfmehiampiykllqdlfp
kaaelyervasnrehwtkvshkftirglpsnnsldfl

  • Chain 'C':
    Sequence, based on SEQRES records: (download) 
    >6zqzC (C:)
mgsddeytkllhdgiqpvaaidsnfasftytprslpeddtsmailsmlqdmnfinnykid
cptlarfclmvkkgyrdppyhnwmhafsvshfcyllyknleltnyledieifalfiscmc
hdldhrgtnnsfqvasksvlaalyssegsvmerhhfaqaiailnthgcnifdhfsrkdyq
rmldlmrdiilatdlahhlrifkdlqkmaevgydrnnkqhhrlllcllmtscdlsdqtkg
wkttrkiaeliykeffsqgdlekamgnrpmemmdrekayipelqisfmehiampiykllq
dlfpkaaelyervasnrehwtkvshkftirglpsnnsldfldeeyerhhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >6zqzC (C:)
iqpvaaidsnfasftytprslpeddtsmailsmlqdmnfinnykidcptlarfclmvkkg
yrdppyhnwmhafsvshfcyllyknleltnyledieifalfiscmchdldhrgtnnsfqv
asksvlaalyssegsvmerhhfaqaiailnthgcnifdhfsrkdyqrmldlmrdiilatd
lahhlrifkdlqkmaevgydrnnkqhhrlllcllmtscdlsdqtkgwkttrkiaeliyke
ffsqgdlekamgnrpmemmdrekayipelqisfmehiampiykllqdlfpkaaelyerva
snrehwtkvshkftirglpsnnsldfl

  • Chain 'D':
    Sequence, based on SEQRES records: (download) 
    >6zqzD (D:)
mgsddeytkllhdgiqpvaaidsnfasftytprslpeddtsmailsmlqdmnfinnykid
cptlarfclmvkkgyrdppyhnwmhafsvshfcyllyknleltnyledieifalfiscmc
hdldhrgtnnsfqvasksvlaalyssegsvmerhhfaqaiailnthgcnifdhfsrkdyq
rmldlmrdiilatdlahhlrifkdlqkmaevgydrnnkqhhrlllcllmtscdlsdqtkg
wkttrkiaeliykeffsqgdlekamgnrpmemmdrekayipelqisfmehiampiykllq
dlfpkaaelyervasnrehwtkvshkftirglpsnnsldfldeeyerhhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >6zqzD (D:)
eytkllhdgiqpvaaidsnfasftytprslpeddtsmailsmlqdmnfinnykidcptla
rfclmvkkgyrdppyhnwmhafsvshfcyllyknleltnyledieifalfiscmchdldh
rgtnnsfqvasksvlaalyssegsvmerhhfaqaiailnthgcnifdhfsrkdyqrmldl
mrdiilatdlahhlrifkdlqkmaevgydrnnkqhhrlllcllmtscdlsdqtkgwkttr
kiaeliykeffsqgdlekamgnrpmemmdrekayipelqisfmehiampiykllqdlfpk
aaelyervasnrehwtkvshkftirglpsnnsldfl