PDB entry 3u4h

View 3u4h on RCSB PDB site
Description: CD38 structure-based inhibitor design using the N1-cyclic inosine 5'-diphosphate ribose template
Class: hydrolase/hydrolase inhibitor
Keywords: non-hydrolyzable inhibitor, two domains, cADPR cyclization, hydrolysis, 8-amino-N1-cIDPR, HYDROLASE-HYDROLASE INHIBITOR complex
Deposited on 2011-10-08, released 2012-10-10
The last revision prior to the SCOPe 2.07 freeze date was dated 2013-07-24, with a file datestamp of 2013-07-19.
Experiment type: XRAY
Resolution: 1.88 Å
R-factor: 0.189
AEROSPACI score: 0.47 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: ADP-ribosyl cyclase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: CD38
    Database cross-references and differences (RAF-indexed):
    • Uniprot P28907
      • engineered mutation (10)
      • engineered mutation (61)
      • engineered mutation (125)
      • engineered mutation (170)
      • engineered mutation (180)
    Domains in SCOPe 2.07: d3u4ha_
  • Chain 'B':
    Compound: ADP-ribosyl cyclase 1
    Species: Homo sapiens [TaxId:9606]
    Gene: CD38
    Database cross-references and differences (RAF-indexed):
    • Uniprot P28907 (6-End)
      • engineered mutation (10)
      • engineered mutation (61)
      • engineered mutation (125)
      • engineered mutation (170)
      • engineered mutation (180)
    Domains in SCOPe 2.07: d3u4hb_
  • Heterogens: C8R, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >3u4hA (A:)
kreaearwrqtwsgpgttkrfpetvlarcvkyteihpemrhvdcqsvwdafkgafiskhp
cditeedyqplmklgtqtvpcnkillwsrikdlahqftqvqrdmftledtllgyladdlt
wcgefdtskinyqscpdwrkdcsnnpvsvfwktvsrrfaeaacdvvhvmldgsrskifdk
dstfgsvevhnlqpekvqtleawvihggredsrdlcqdptikelesiiskrniqfsckni
yrpdkflqcvknpedssctsei

    Sequence, based on observed residues (ATOM records): (download) 
    >3u4hA (A:)
qtwsgpgttkrfpetvlarcvkyteihpemrhvdcqsvwdafkgafiskhpcditeedyq
plmklgtqtvpcnkillwsrikdlahqftqvqrdmftledtllgyladdltwcgefdtsk
inyqscpdwrkdcsnnpvsvfwktvsrrfaeaacdvvhvmldgsrskifdkdstfgsvev
hnlqpekvqtleawvihgsrdlcqdptikelesiiskrniqfsckniyrpdkflqcvknp
edssc

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >3u4hB (B:)
kreaearwrqtwsgpgttkrfpetvlarcvkyteihpemrhvdcqsvwdafkgafiskhp
cditeedyqplmklgtqtvpcnkillwsrikdlahqftqvqrdmftledtllgyladdlt
wcgefdtskinyqscpdwrkdcsnnpvsvfwktvsrrfaeaacdvvhvmldgsrskifdk
dstfgsvevhnlqpekvqtleawvihggredsrdlcqdptikelesiiskrniqfsckni
yrpdkflqcvknpedssctsei

    Sequence, based on observed residues (ATOM records): (download) 
    >3u4hB (B:)
rwrqtwsgpgttkrfpetvlarcvkyteihpemrhvdcqsvwdafkgafiskhpcditee
dyqplmklgtqtvpcnkillwsrikdlahqftqvqrdmftledtllgyladdltwcgefd
tskinyqscpdwrkdcsnnpvsvfwktvsrrfaeaacdvvhvmldgsrskifdkdstfgs
vevhnlqpekvqtleawvihggredsrdlcqdptikelesiiskrniqfsckniyrpdkf
lqcvknpedssc