eF-site ID 6xbi-A
PDB Code 6xbi
Chain A

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Title Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAW248
Classification HYDROLASE/HYDROLASE INHIBITOR
Compound 3C-like proteinase
Source (6XBI)
Sequence A:  MSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCP
RHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIG
HSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYN
GSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSF
CYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTT
ITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNY
EPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGR
TILGSALLEDEFTPFDVVRQCSGVTFQ
Description


Functional site

1) chain A
residue 228
type
sequence N
description binding site for residue GOL A 501
source : AC1

2) chain A
residue 231
type
sequence N
description binding site for residue GOL A 501
source : AC1

3) chain A
residue 232
type
sequence L
description binding site for residue GOL A 501
source : AC1

4) chain A
residue 103
type
sequence F
description binding site for residue GOL A 502
source : AC2

5) chain A
residue 178
type
sequence E
description binding site for residue GOL A 502
source : AC2

6) chain A
residue 226
type
sequence T
description binding site for residue NA A 503
source : AC3

7) chain A
residue 227
type
sequence L
description binding site for residue NA A 503
source : AC3

8) chain A
residue 123
type
sequence S
description binding site for residue DMS B 501
source : AC4

9) chain A
residue 41
type ACT_SITE
sequence H
description For 3CL-PRO activity => ECO:0000255|PROSITE-ProRule:PRU00772, ECO:0000305|PubMed:32198291
source Swiss-Prot : SWS_FT_FI1

10) chain A
residue 145
type ACT_SITE
sequence C
description Nucleophile; for 3CL-PRO activity => ECO:0000255|PROSITE-ProRule:PRU00772, ECO:0000269|PubMed:32198291
source Swiss-Prot : SWS_FT_FI2

11) chain A
residue 306
type SITE
sequence Q
description Cleavage; by 3CL-PRO => ECO:0000250|UniProtKB:P0C6V3
source Swiss-Prot : SWS_FT_FI3


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