PDB entry 4bs0
View 4bs0 on RCSB PDB site
Description: Crystal Structure of Kemp Eliminase HG3.17 E47N,N300D Complexed with Transition State Analog 6-Nitrobenzotriazole
Class: lyase/lyase inhibitor
Keywords: lyase-lyase inhibitor complex, computational protein design, proton transfer, kemp elimination, directed evolution, transition state tuning, bottom-up enzyme construction, elementary chemical step catalysis
Deposited on
2013-06-06, released
2013-10-16
The last revision prior to the SCOPe 2.08 freeze date was dated
2013-11-27, with a file datestamp of
2013-11-22.
Experiment type: XRAY
Resolution: 1.09 Å
R-factor: 0.1252
AEROSPACI score: 0.86
(click here for full SPACI score report)
Chains and heterogens:
- Chain 'A':
Compound: kemp eliminase hg3.17
Species: THERMOASCUS AURANTIACUS [TaxId:5087]
Database cross-references and differences (RAF-indexed):
- Uniprot P23360 (Start-304)
- engineered mutation (7)
- engineered mutation (38)
- engineered mutation (43)
- engineered mutation (45)
- engineered mutation (51)
- engineered mutation (82-85)
- engineered mutation (90-91)
- engineered mutation (106)
- engineered mutation (126)
- engineered mutation (131)
- engineered mutation (143)
- engineered mutation (173)
- engineered mutation (209)
- engineered mutation (235)
- engineered mutation (237-238)
- engineered mutation (268)
- engineered mutation (276-277)
- engineered mutation (280)
Domains in SCOPe 2.08: d4bs0a_ - Chain 'B':
Compound: kemp eliminase hg3.17
Species: THERMOASCUS AURANTIACUS [TaxId:5087]
Database cross-references and differences (RAF-indexed):
- Uniprot P23360 (Start-304)
- engineered mutation (7)
- engineered mutation (38)
- engineered mutation (43)
- engineered mutation (45)
- engineered mutation (51)
- engineered mutation (82-85)
- engineered mutation (90-91)
- engineered mutation (106)
- engineered mutation (126)
- engineered mutation (131)
- engineered mutation (143)
- engineered mutation (173)
- engineered mutation (209)
- engineered mutation (235)
- engineered mutation (237-238)
- engineered mutation (268)
- engineered mutation (276-277)
- engineered mutation (280)
Domains in SCOPe 2.08: d4bs0b_ - Heterogens: SO4, 6NT, HOH
PDB Chain Sequences:
- Chain 'A':
Sequence, based on SEQRES records: (download)
>4bs0A (A:)
maeaaqsidqlikargkvyfgvatdqnrlttgknaaiikadfgmvwpensmqwdatepsq
gnfnfagadylvnwaqqngkligagclvwhnflpswvssitdkntlinvmknhittlmtr
ykgkirtwdvvgeafnedgslrqnvflnvigedyipiafqtaraadpnaklyimdynlds
asypktqaivnrvkqwraagvpidgigsqmhlsagqgagvlqalpllasagtpevsilml
dvagasptdyvnvvnaclnvqscvgitvmgvadpdsafasstpllfdgnfnpkpaynaiv
qdlqqgsiegrghhhhhh
Sequence, based on observed residues (ATOM records): (download)
>4bs0A (A:)
qsidqlikargkvyfgvatdqnrlttgknaaiikadfgmvwpensmqwdatepsqgnfnf
agadylvnwaqqngkligagclvwhnflpswvssitdkntlinvmknhittlmtrykgki
rtwdvvgeafnedgslrqnvflnvigedyipiafqtaraadpnaklyimdynldsasypk
tqaivnrvkqwraagvpidgigsqmhlsagqgagvlqalpllasagtpevsilmldvaga
sptdyvnvvnaclnvqscvgitvmgvadpdsafasstpllfdgnfnpkpaynaivqdlqq
- Chain 'B':
Sequence, based on SEQRES records: (download)
>4bs0B (B:)
maeaaqsidqlikargkvyfgvatdqnrlttgknaaiikadfgmvwpensmqwdatepsq
gnfnfagadylvnwaqqngkligagclvwhnflpswvssitdkntlinvmknhittlmtr
ykgkirtwdvvgeafnedgslrqnvflnvigedyipiafqtaraadpnaklyimdynlds
asypktqaivnrvkqwraagvpidgigsqmhlsagqgagvlqalpllasagtpevsilml
dvagasptdyvnvvnaclnvqscvgitvmgvadpdsafasstpllfdgnfnpkpaynaiv
qdlqqgsiegrghhhhhh
Sequence, based on observed residues (ATOM records): (download)
>4bs0B (B:)
qsidqlikargkvyfgvatdqnrlttgknaaiikadfgmvwpensmqwdatepsqgnfnf
agadylvnwaqqngkligagclvwhnflpswvssitdkntlinvmknhittlmtrykgki
rtwdvvgeafnedgslrqnvflnvigedyipiafqtaraadpnaklyimdynldsasypk
tqaivnrvkqwraagvpidgigsqmhlsagqgagvlqalpllasagtpevsilmldvaga
sptdyvnvvnaclnvqscvgitvmgvadpdsafasstpllfdgnfnpkpaynaivqdlqq