|
|
eF-site ID
|
2xni-B |
|
PDB Code
|
2xni |
|
Chain
|
B |
|
click to enlarge
|
|
|
Title
|
Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates |
|
Classification
|
HYDROLASE/HYDROLASE REGULATOR |
|
Compound
|
NS3 PROTEASE |
|
Source
|
Hepatitis C virus (C9WU77_9HEPC) |
|
|
Sequence
|
B: |
QVEGEVQIVSTATQTFLATCINGVCWTVYHGAGTRTIASP
KGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCGSSDLYLV
TRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPA
GHAVGLFRAAVCTRGVAKAVDFIPVENLETTMR
|
|
|
Description
|
(1) |
NS3 PROTEASE, NS4A COFACTOR
|
|
Functional site
|
|
|
1)
|
chain |
B |
| residue |
97 |
| type |
|
| sequence |
C
|
| description |
BINDING SITE FOR RESIDUE ZN B 1181
|
| source |
: AC3
|
|
|
2)
|
chain |
B |
| residue |
98 |
| type |
|
| sequence |
T
|
| description |
BINDING SITE FOR RESIDUE ZN B 1181
|
| source |
: AC3
|
|
|
3)
|
chain |
B |
| residue |
99 |
| type |
|
| sequence |
C
|
| description |
BINDING SITE FOR RESIDUE ZN B 1181
|
| source |
: AC3
|
|
|
4)
|
chain |
B |
| residue |
145 |
| type |
|
| sequence |
C
|
| description |
BINDING SITE FOR RESIDUE ZN B 1181
|
| source |
: AC3
|
|
|
5)
|
chain |
B |
| residue |
57 |
| type |
catalytic |
| sequence |
H
|
| description |
776
|
| source |
MCSA : MCSA2
|
|
|
6)
|
chain |
B |
| residue |
81 |
| type |
catalytic |
| sequence |
D
|
| description |
776
|
| source |
MCSA : MCSA2
|
|
|
7)
|
chain |
B |
| residue |
137 |
| type |
catalytic |
| sequence |
G
|
| description |
776
|
| source |
MCSA : MCSA2
|
|
|
8)
|
chain |
B |
| residue |
139 |
| type |
catalytic |
| sequence |
S
|
| description |
776
|
| source |
MCSA : MCSA2
|
|
|
9)
|
chain |
B |
| residue |
97 |
| type |
BINDING |
| sequence |
C
|
| description |
BINDING => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:21507982, ECO:0007744|PDB:1A1R, ECO:0007744|PDB:1N1L, ECO:0007744|PDB:1RGQ, ECO:0007744|PDB:2A4R, ECO:0007744|PDB:2F9V, ECO:0007744|PDB:2O8M, ECO:0007744|PDB:2OBQ, ECO:0007744|PDB:2OC0, ECO:0007744|PDB:2OC1, ECO:0007744|PDB:2OC7, ECO:0007744|PDB:2OC8, ECO:0007744|PDB:2OIN, ECO:0007744|PDB:2XNI
|
| source |
Swiss-Prot : SWS_FT_FI4
|
|
|
10)
|
chain |
B |
| residue |
99 |
| type |
BINDING |
| sequence |
C
|
| description |
BINDING => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:21507982, ECO:0007744|PDB:1A1R, ECO:0007744|PDB:1N1L, ECO:0007744|PDB:1RGQ, ECO:0007744|PDB:2A4R, ECO:0007744|PDB:2F9V, ECO:0007744|PDB:2O8M, ECO:0007744|PDB:2OBQ, ECO:0007744|PDB:2OC0, ECO:0007744|PDB:2OC1, ECO:0007744|PDB:2OC7, ECO:0007744|PDB:2OC8, ECO:0007744|PDB:2OIN, ECO:0007744|PDB:2XNI
|
| source |
Swiss-Prot : SWS_FT_FI4
|
|
|
11)
|
chain |
B |
| residue |
145 |
| type |
BINDING |
| sequence |
C
|
| description |
BINDING => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:21507982, ECO:0007744|PDB:1N1L, ECO:0007744|PDB:1RGQ, ECO:0007744|PDB:2A4R, ECO:0007744|PDB:2F9V, ECO:0007744|PDB:2O8M, ECO:0007744|PDB:2OBQ, ECO:0007744|PDB:2OC0, ECO:0007744|PDB:2OC1, ECO:0007744|PDB:2OC7, ECO:0007744|PDB:2OC8, ECO:0007744|PDB:2OIN, ECO:0007744|PDB:2XNI
|
| source |
Swiss-Prot : SWS_FT_FI5
|
|
|
12)
|
chain |
B |
| residue |
149 |
| type |
BINDING |
| sequence |
H
|
| description |
BINDING => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:21507982
|
| source |
Swiss-Prot : SWS_FT_FI6
|
|
|
13)
|
chain |
B |
| residue |
57 |
| type |
ACT_SITE |
| sequence |
H
|
| description |
Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:8386278, ECO:0000305|PubMed:8861917
|
| source |
Swiss-Prot : SWS_FT_FI1
|
|
|
14)
|
chain |
B |
| residue |
81 |
| type |
ACT_SITE |
| sequence |
D
|
| description |
Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000305|PubMed:8861917
|
| source |
Swiss-Prot : SWS_FT_FI2
|
|
|
15)
|
chain |
B |
| residue |
139 |
| type |
ACT_SITE |
| sequence |
S
|
| description |
Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:8248148, ECO:0000269|PubMed:8386278, ECO:0000305|PubMed:8861917
|
| source |
Swiss-Prot : SWS_FT_FI3
|
|
|
|