PDB entry 3u4i
View 3u4i 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, cADPcR, 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: 2.12 Å
R-factor: 0.181
AEROSPACI score: 0.43
(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 (6-End)
- engineered mutation (10)
- engineered mutation (61)
- engineered mutation (125)
- engineered mutation (170)
- engineered mutation (180)
Domains in SCOPe 2.07: d3u4ia_ - 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: d3u4ib_ - Heterogens: CVR, HOH
PDB Chain Sequences:
- Chain 'A':
Sequence, based on SEQRES records: (download)
>3u4iA (A:)
kreaearwrqtwsgpgttkrfpetvlarcvkyteihpemrhvdcqsvwdafkgafiskhp
cditeedyqplmklgtqtvpcnkillwsrikdlahqftqvqrdmftledtllgyladdlt
wcgefdtskinyqscpdwrkdcsnnpvsvfwktvsrrfaeaacdvvhvmldgsrskifdk
dstfgsvevhnlqpekvqtleawvihggredsrdlcqdptikelesiiskrniqfsckni
yrpdkflqcvknpedssctsei
Sequence, based on observed residues (ATOM records): (download)
>3u4iA (A:)
rwrqtwsgpgttkrfpetvlarcvkyteihpemrhvdcqsvwdafkgafiskhpcditee
dyqplmklgtqtvpcnkillwsrikdlahqftqvqrdmftledtllgyladdltwcgefd
tskinyqscpdwrkdcsnnpvsvfwktvsrrfaeaacdvvhvmldgsrskifdkdstfgs
vevhnlqpekvqtleawvihsrdlcqdptikelesiiskrniqfsckniyrpdkflqcvk
npedssc
- Chain 'B':
Sequence, based on SEQRES records: (download)
>3u4iB (B:)
kreaearwrqtwsgpgttkrfpetvlarcvkyteihpemrhvdcqsvwdafkgafiskhp
cditeedyqplmklgtqtvpcnkillwsrikdlahqftqvqrdmftledtllgyladdlt
wcgefdtskinyqscpdwrkdcsnnpvsvfwktvsrrfaeaacdvvhvmldgsrskifdk
dstfgsvevhnlqpekvqtleawvihggredsrdlcqdptikelesiiskrniqfsckni
yrpdkflqcvknpedssctsei
Sequence, based on observed residues (ATOM records): (download)
>3u4iB (B:)
rwrqtwsgpgttkrfpetvlarcvkyteihpemrhvdcqsvwdafkgafiskhpcditee
dyqplmklgtqtvpcnkillwsrikdlahqftqvqrdmftledtllgyladdltwcgefd
tskinyqscpdwrkdcsnnpvsvfwktvsrrfaeaacdvvhvmldgsrskifdkdstfgs
vevhnlqpekvqtleawvihsrdlcqdptikelesiiskrniqfsckniyrpdkflqcvk