PDB entry 4k1l

View 4k1l on RCSB PDB site
Description: 4,4-Dioxo-5,6-dihydro-[1,4,3]oxathiazines, a novel class of 11 beta-HSD1 inhibitors for the treatment of diabetes
Class: oxidoreductase/oxidoreductase inhibitor
Keywords: 11-beta-hydroxysteroid dehydrogenase 1, 11-DH, 11-beta-HSD1, short chain dehydrogenase, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Deposited on 2013-04-05, released 2014-04-09
The last revision prior to the SCOPe 2.08 freeze date was dated 2014-04-09, with a file datestamp of 2014-04-04.
Experiment type: XRAY
Resolution: 1.96 Å
R-factor: 0.169
AEROSPACI score: 0.4 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Corticosteroid 11-beta-dehydrogenase isozyme 1
    Species: Homo sapiens [TaxId:9606]
    Gene: HSD11B1, HSD11, HSD11L
    Database cross-references and differences (RAF-indexed):
    • Uniprot P28845 (17-End)
      • expression tag (14-16)
      • engineered mutation (265)
    Domains in SCOPe 2.08: d4k1la1, d4k1la2
  • Chain 'B':
    Compound: Corticosteroid 11-beta-dehydrogenase isozyme 1
    Species: Homo sapiens [TaxId:9606]
    Gene: HSD11B1, HSD11, HSD11L
    Database cross-references and differences (RAF-indexed):
    • Uniprot P28845 (17-End)
      • expression tag (13-16)
      • engineered mutation (265)
    Domains in SCOPe 2.08: d4k1lb1, d4k1lb2
  • Chain 'C':
    Compound: Corticosteroid 11-beta-dehydrogenase isozyme 1
    Species: Homo sapiens [TaxId:9606]
    Gene: HSD11B1, HSD11, HSD11L
    Database cross-references and differences (RAF-indexed):
    • Uniprot P28845 (17-End)
      • expression tag (14-16)
      • engineered mutation (265)
    Domains in SCOPe 2.08: d4k1lc1, d4k1lc2
  • Chain 'D':
    Compound: Corticosteroid 11-beta-dehydrogenase isozyme 1
    Species: Homo sapiens [TaxId:9606]
    Gene: HSD11B1, HSD11, HSD11L
    Database cross-references and differences (RAF-indexed):
    • Uniprot P28845 (17-End)
      • expression tag (13-16)
      • engineered mutation (265)
    Domains in SCOPe 2.08: d4k1ld1, d4k1ld2
  • Heterogens: SFF, NDP, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >4k1lA (A:)
mkhqhqhqhqhqhqqplneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
kggalrqeevyydsslwttllirnpsrkileflystsynmdrfink

    Sequence, based on observed residues (ATOM records): (download) 
    >4k1lA (A:)
qplneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarsketlqkvvshcle
lgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlfhddihhvrksm
evnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfaldgffssirke
ysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikggalrqeevyyds
slwttllirnpsrkileflysts

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >4k1lB (B:)
mkhqhqhqhqhqhqqplneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
kggalrqeevyydsslwttllirnpsrkileflystsynmdrfink

    Sequence, based on observed residues (ATOM records): (download) 
    >4k1lB (B:)
qqplneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarsketlqkvvshcl
elgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlfhddihhvrks
mevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfaldgffssirk
eysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikggalrqeevyyd
sslwttllirnpsrkileflystsyn

  • Chain 'C':
    Sequence, based on SEQRES records: (download) 
    >4k1lC (C:)
mkhqhqhqhqhqhqqplneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
kggalrqeevyydsslwttllirnpsrkileflystsynmdrfink

    Sequence, based on observed residues (ATOM records): (download) 
    >4k1lC (C:)
qplneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarsketlqkvvshcle
lgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlfhddihhvrksm
evnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfaldgffssirke
ysvsrvnvsitlcvlglidtetamkavqaapkeecaleiikggalrqeevyydsslwttl
lirnpsrkileflystsynmdrf

  • Chain 'D':
    Sequence, based on SEQRES records: (download) 
    >4k1lD (D:)
mkhqhqhqhqhqhqqplneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtar
sketlqkvvshclelgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntsl
nlfhddihhvrksmevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysas
kfaldgffssirkeysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleii
kggalrqeevyydsslwttllirnpsrkileflystsynmdrfink

    Sequence, based on observed residues (ATOM records): (download) 
    >4k1lD (D:)
qqplneefrpemlqgkkvivtgaskgigremayhlakmgahvvvtarsketlqkvvshcl
elgaasahyiagtmedmtfaeqfvaqagklmggldmlilnhitntslnlfhddihhvrks
mevnflsyvvltvaalpmlkqsngsivvvsslagkvaypmvaaysaskfaldgffssirk
eysvsrvnvsitlcvlglidtetamkavsgivhmqaapkeecaleiikggalrqeevyyd
sslwttllirnpsrkileflysts