|
|
eF-site ID
|
3nt1-AB |
|
PDB Code
|
3nt1 |
|
Chain
|
A, B |
|
click to enlarge
|
|
|
Title
|
High resolution structure of naproxen:COX-2 complex. |
|
Classification
|
OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR |
|
Compound
|
Prostaglandin-endoperoxide synthase 2 |
|
Source
|
(Q543K3_MOUSE) |
|
|
Sequence
|
A: |
ANPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTP
EFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSL
IMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRA
LPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDP
QGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLN
HIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQV
EMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHNR
VCDILKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQH
LSGYHFKLKFDPELLFNQQFQYQNRIASEFNTLYHWHPLL
PDTFNIEDQEYSFKQFLYNNSILLEHGLTQFVESFTRQIA
GRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFS
LKPYTSFEELTGEKEMAAELKALYSDIDVMELYPALLVEK
PRPDAIFGETMVELGAPFSLKGLMGNPICSPQYWKPSTFG
GEVGFKIINTASIQSLICNNVKGCPFTSFNVQ
|
| B: |
ANPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTP
EFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSL
IMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRA
LPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDP
QGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLN
HIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQV
EMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHNR
VCDILKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQH
LSGYHFKLKFDPELLFNQQFQYQNRIASEFNTLYHWHPLL
PDTFNIEDQEYSFKQFLYNNSILLEHGLTQFVESFTRQIA
GRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFS
LKPYTSFEELTGEKEMAAELKALYSDIDVMELYPALLVEK
PRPDAIFGETMVELGAPFSLKGLMGNPICSPQYWKPSTFG
GEVGFKIINTASIQSLICNNVKGCPFTSFNVQ
|
|
|
Description
|
|
Functional site
|
|
|
1)
|
chain |
A |
| residue |
203 |
| type |
catalytic |
| sequence |
Q
|
| description |
37
|
| source |
MCSA : MCSA1
|
|
|
2)
|
chain |
A |
| residue |
207 |
| type |
catalytic |
| sequence |
H
|
| description |
37
|
| source |
MCSA : MCSA1
|
|
|
3)
|
chain |
A |
| residue |
384 |
| type |
catalytic |
| sequence |
L
|
| description |
37
|
| source |
MCSA : MCSA1
|
|
|
4)
|
chain |
A |
| residue |
385 |
| type |
catalytic |
| sequence |
Y
|
| description |
37
|
| source |
MCSA : MCSA1
|
|
|
5)
|
chain |
A |
| residue |
388 |
| type |
catalytic |
| sequence |
H
|
| description |
37
|
| source |
MCSA : MCSA1
|
|
|
6)
|
chain |
A |
| residue |
526 |
| type |
catalytic |
| sequence |
G
|
| description |
37
|
| source |
MCSA : MCSA1
|
|
|
7)
|
chain |
A |
| residue |
530 |
| type |
catalytic |
| sequence |
S
|
| description |
37
|
| source |
MCSA : MCSA1
|
|
|
8)
|
chain |
B |
| residue |
203 |
| type |
catalytic |
| sequence |
Q
|
| description |
37
|
| source |
MCSA : MCSA2
|
|
|
9)
|
chain |
B |
| residue |
207 |
| type |
catalytic |
| sequence |
H
|
| description |
37
|
| source |
MCSA : MCSA2
|
|
|
10)
|
chain |
B |
| residue |
384 |
| type |
catalytic |
| sequence |
L
|
| description |
37
|
| source |
MCSA : MCSA2
|
|
|
11)
|
chain |
B |
| residue |
385 |
| type |
catalytic |
| sequence |
Y
|
| description |
37
|
| source |
MCSA : MCSA2
|
|
|
12)
|
chain |
B |
| residue |
388 |
| type |
catalytic |
| sequence |
H
|
| description |
37
|
| source |
MCSA : MCSA2
|
|
|
13)
|
chain |
B |
| residue |
526 |
| type |
catalytic |
| sequence |
G
|
| description |
37
|
| source |
MCSA : MCSA2
|
|
|
14)
|
chain |
B |
| residue |
530 |
| type |
catalytic |
| sequence |
S
|
| description |
37
|
| source |
MCSA : MCSA2
|
|
|
15)
|
chain |
A |
| residue |
144 |
| type |
CARBOHYD |
| sequence |
N
|
| description |
N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:10811226, ECO:0000269|PubMed:12925531, ECO:0000269|PubMed:20463020, ECO:0000269|PubMed:20810665, ECO:0000269|PubMed:21467029, ECO:0000269|PubMed:21489986, ECO:0000269|PubMed:8349699, ECO:0000269|PubMed:8967954, ECO:0007744|PDB:1CVU, ECO:0007744|PDB:1CX2, ECO:0007744|PDB:1DDX, ECO:0007744|PDB:1PXX, ECO:0007744|PDB:3HS5, ECO:0007744|PDB:3HS6, ECO:0007744|PDB:3HS7, ECO:0007744|PDB:3KRK, ECO:0007744|PDB:3LN0, ECO:0007744|PDB:3LN1, ECO:0007744|PDB:3MDL, ECO:0007744|PDB:3MQE, ECO:0007744|PDB:3NT1, ECO:0007744|PDB:3NTB, ECO:0007744|PDB:3NTG, ECO:0007744|PDB:3OLT, ECO:0007744|PDB:3OLU, ECO:0007744|PDB:3PGH, ECO:0007744|PDB:3QH0, ECO:0007744|PDB:3QMO, ECO:0007744|PDB:3TZI, ECO:0007744|PDB:4COX, ECO:0007744|PDB:4E1G, ECO:0007744|PDB:4FM5, ECO:0007744|PDB:4M10, ECO:0007744|PDB:4M11, ECO:0007744|PDB:4OTJ, ECO:0007744|PDB:4OTY, ECO:0007744|PDB:4PH9, ECO:0007744|PDB:4RRW, ECO:0007744|PDB:4RRX, ECO:0007744|PDB:4RRY, ECO:0007744|PDB:4RRZ, ECO:0007744|PDB:4RS0, ECO:0007744|PDB:4RUT, ECO:0007744|PDB:4Z0L, ECO:0007744|PDB:5COX, ECO:0007744|PDB:5FDQ, ECO:0007744|PDB:5JVY, ECO:0007744|PDB:5JVZ, ECO:0007744|PDB:5JW1, ECO:0007744|PDB:6COX
|
| source |
Swiss-Prot : SWS_FT_FI10
|
|
|
16)
|
chain |
B |
| residue |
144 |
| type |
CARBOHYD |
| sequence |
N
|
| description |
N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:10811226, ECO:0000269|PubMed:12925531, ECO:0000269|PubMed:20463020, ECO:0000269|PubMed:20810665, ECO:0000269|PubMed:21467029, ECO:0000269|PubMed:21489986, ECO:0000269|PubMed:8349699, ECO:0000269|PubMed:8967954, ECO:0007744|PDB:1CVU, ECO:0007744|PDB:1CX2, ECO:0007744|PDB:1DDX, ECO:0007744|PDB:1PXX, ECO:0007744|PDB:3HS5, ECO:0007744|PDB:3HS6, ECO:0007744|PDB:3HS7, ECO:0007744|PDB:3KRK, ECO:0007744|PDB:3LN0, ECO:0007744|PDB:3LN1, ECO:0007744|PDB:3MDL, ECO:0007744|PDB:3MQE, ECO:0007744|PDB:3NT1, ECO:0007744|PDB:3NTB, ECO:0007744|PDB:3NTG, ECO:0007744|PDB:3OLT, ECO:0007744|PDB:3OLU, ECO:0007744|PDB:3PGH, ECO:0007744|PDB:3QH0, ECO:0007744|PDB:3QMO, ECO:0007744|PDB:3TZI, ECO:0007744|PDB:4COX, ECO:0007744|PDB:4E1G, ECO:0007744|PDB:4FM5, ECO:0007744|PDB:4M10, ECO:0007744|PDB:4M11, ECO:0007744|PDB:4OTJ, ECO:0007744|PDB:4OTY, ECO:0007744|PDB:4PH9, ECO:0007744|PDB:4RRW, ECO:0007744|PDB:4RRX, ECO:0007744|PDB:4RRY, ECO:0007744|PDB:4RRZ, ECO:0007744|PDB:4RS0, ECO:0007744|PDB:4RUT, ECO:0007744|PDB:4Z0L, ECO:0007744|PDB:5COX, ECO:0007744|PDB:5FDQ, ECO:0007744|PDB:5JVY, ECO:0007744|PDB:5JVZ, ECO:0007744|PDB:5JW1, ECO:0007744|PDB:6COX
|
| source |
Swiss-Prot : SWS_FT_FI10
|
|
|
17)
|
chain |
A |
| residue |
410 |
| type |
CARBOHYD |
| sequence |
N
|
| description |
N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:10811226, ECO:0000269|PubMed:12925531, ECO:0000269|PubMed:20463020, ECO:0000269|PubMed:20810665, ECO:0000269|PubMed:21467029, ECO:0000269|PubMed:21489986, ECO:0000269|PubMed:8349699, ECO:0000269|PubMed:8967954, ECO:0007744|PDB:1CVU, ECO:0007744|PDB:1CX2, ECO:0007744|PDB:1DDX, ECO:0007744|PDB:1PXX, ECO:0007744|PDB:3HS5, ECO:0007744|PDB:3HS6, ECO:0007744|PDB:3HS7, ECO:0007744|PDB:3KRK, ECO:0007744|PDB:3LN0, ECO:0007744|PDB:3LN1, ECO:0007744|PDB:3MDL, ECO:0007744|PDB:3MQE, ECO:0007744|PDB:3NT1, ECO:0007744|PDB:3NTB, ECO:0007744|PDB:3NTG, ECO:0007744|PDB:3OLT, ECO:0007744|PDB:3OLU, ECO:0007744|PDB:3PGH, ECO:0007744|PDB:3QH0, ECO:0007744|PDB:3QMO, ECO:0007744|PDB:3TZI, ECO:0007744|PDB:4COX, ECO:0007744|PDB:4E1G, ECO:0007744|PDB:4M10, ECO:0007744|PDB:4M11, ECO:0007744|PDB:4OTJ, ECO:0007744|PDB:4OTY, ECO:0007744|PDB:4PH9, ECO:0007744|PDB:4RRW, ECO:0007744|PDB:4RRX, ECO:0007744|PDB:4RRY, ECO:0007744|PDB:4RRZ, ECO:0007744|PDB:4RS0, ECO:0007744|PDB:4RUT, ECO:0007744|PDB:4Z0L, ECO:0007744|PDB:5COX, ECO:0007744|PDB:5FDQ, ECO:0007744|PDB:5JVY, ECO:0007744|PDB:5JVZ, ECO:0007744|PDB:5JW1, ECO:0007744|PDB:6COX
|
| source |
Swiss-Prot : SWS_FT_FI11
|
|
|
18)
|
chain |
B |
| residue |
410 |
| type |
CARBOHYD |
| sequence |
N
|
| description |
N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:10811226, ECO:0000269|PubMed:12925531, ECO:0000269|PubMed:20463020, ECO:0000269|PubMed:20810665, ECO:0000269|PubMed:21467029, ECO:0000269|PubMed:21489986, ECO:0000269|PubMed:8349699, ECO:0000269|PubMed:8967954, ECO:0007744|PDB:1CVU, ECO:0007744|PDB:1CX2, ECO:0007744|PDB:1DDX, ECO:0007744|PDB:1PXX, ECO:0007744|PDB:3HS5, ECO:0007744|PDB:3HS6, ECO:0007744|PDB:3HS7, ECO:0007744|PDB:3KRK, ECO:0007744|PDB:3LN0, ECO:0007744|PDB:3LN1, ECO:0007744|PDB:3MDL, ECO:0007744|PDB:3MQE, ECO:0007744|PDB:3NT1, ECO:0007744|PDB:3NTB, ECO:0007744|PDB:3NTG, ECO:0007744|PDB:3OLT, ECO:0007744|PDB:3OLU, ECO:0007744|PDB:3PGH, ECO:0007744|PDB:3QH0, ECO:0007744|PDB:3QMO, ECO:0007744|PDB:3TZI, ECO:0007744|PDB:4COX, ECO:0007744|PDB:4E1G, ECO:0007744|PDB:4M10, ECO:0007744|PDB:4M11, ECO:0007744|PDB:4OTJ, ECO:0007744|PDB:4OTY, ECO:0007744|PDB:4PH9, ECO:0007744|PDB:4RRW, ECO:0007744|PDB:4RRX, ECO:0007744|PDB:4RRY, ECO:0007744|PDB:4RRZ, ECO:0007744|PDB:4RS0, ECO:0007744|PDB:4RUT, ECO:0007744|PDB:4Z0L, ECO:0007744|PDB:5COX, ECO:0007744|PDB:5FDQ, ECO:0007744|PDB:5JVY, ECO:0007744|PDB:5JVZ, ECO:0007744|PDB:5JW1, ECO:0007744|PDB:6COX
|
| source |
Swiss-Prot : SWS_FT_FI11
|
|
|
19)
|
chain |
A |
| residue |
540 |
| type |
MOD_RES |
| sequence |
C
|
| description |
S-nitrosocysteine => ECO:0000250|UniProtKB:P35354
|
| source |
Swiss-Prot : SWS_FT_FI7
|
|
|
20)
|
chain |
B |
| residue |
540 |
| type |
MOD_RES |
| sequence |
C
|
| description |
S-nitrosocysteine => ECO:0000250|UniProtKB:P35354
|
| source |
Swiss-Prot : SWS_FT_FI7
|
|
|
21)
|
chain |
A |
| residue |
579 |
| type |
MOD_RES |
| sequence |
S
|
| description |
O-acetylserine; by SPHK1 => ECO:0000269|PubMed:29662056
|
| source |
Swiss-Prot : SWS_FT_FI8
|
|
|
22)
|
chain |
B |
| residue |
579 |
| type |
MOD_RES |
| sequence |
S
|
| description |
O-acetylserine; by SPHK1 => ECO:0000269|PubMed:29662056
|
| source |
Swiss-Prot : SWS_FT_FI8
|
|
|
23)
|
chain |
A |
| residue |
68 |
| type |
CARBOHYD |
| sequence |
N
|
| description |
N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:10811226, ECO:0000269|PubMed:12925531, ECO:0000269|PubMed:20463020, ECO:0000269|PubMed:20810665, ECO:0000269|PubMed:21467029, ECO:0000269|PubMed:21489986, ECO:0000269|PubMed:8349699, ECO:0000269|PubMed:8967954, ECO:0007744|PDB:1CVU, ECO:0007744|PDB:1CX2, ECO:0007744|PDB:1DDX, ECO:0007744|PDB:1PXX, ECO:0007744|PDB:3HS5, ECO:0007744|PDB:3HS6, ECO:0007744|PDB:3HS7, ECO:0007744|PDB:3KRK, ECO:0007744|PDB:3LN0, ECO:0007744|PDB:3LN1, ECO:0007744|PDB:3MDL, ECO:0007744|PDB:3MQE, ECO:0007744|PDB:3NT1, ECO:0007744|PDB:3NTB, ECO:0007744|PDB:3PGH, ECO:0007744|PDB:3QH0, ECO:0007744|PDB:3QMO, ECO:0007744|PDB:3TZI, ECO:0007744|PDB:4COX, ECO:0007744|PDB:4E1G, ECO:0007744|PDB:4M10, ECO:0007744|PDB:4M11, ECO:0007744|PDB:4OTJ, ECO:0007744|PDB:4OTY, ECO:0007744|PDB:4PH9, ECO:0007744|PDB:4RRW, ECO:0007744|PDB:4RRX, ECO:0007744|PDB:4RRY, ECO:0007744|PDB:4RRZ, ECO:0007744|PDB:4RS0, ECO:0007744|PDB:4RUT, ECO:0007744|PDB:4Z0L, ECO:0007744|PDB:5COX, ECO:0007744|PDB:5FDQ, ECO:0007744|PDB:5JVY, ECO:0007744|PDB:5JVZ, ECO:0007744|PDB:5JW1, ECO:0007744|PDB:6COX
|
| source |
Swiss-Prot : SWS_FT_FI9
|
|
|
24)
|
chain |
B |
| residue |
68 |
| type |
CARBOHYD |
| sequence |
N
|
| description |
N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:10811226, ECO:0000269|PubMed:12925531, ECO:0000269|PubMed:20463020, ECO:0000269|PubMed:20810665, ECO:0000269|PubMed:21467029, ECO:0000269|PubMed:21489986, ECO:0000269|PubMed:8349699, ECO:0000269|PubMed:8967954, ECO:0007744|PDB:1CVU, ECO:0007744|PDB:1CX2, ECO:0007744|PDB:1DDX, ECO:0007744|PDB:1PXX, ECO:0007744|PDB:3HS5, ECO:0007744|PDB:3HS6, ECO:0007744|PDB:3HS7, ECO:0007744|PDB:3KRK, ECO:0007744|PDB:3LN0, ECO:0007744|PDB:3LN1, ECO:0007744|PDB:3MDL, ECO:0007744|PDB:3MQE, ECO:0007744|PDB:3NT1, ECO:0007744|PDB:3NTB, ECO:0007744|PDB:3PGH, ECO:0007744|PDB:3QH0, ECO:0007744|PDB:3QMO, ECO:0007744|PDB:3TZI, ECO:0007744|PDB:4COX, ECO:0007744|PDB:4E1G, ECO:0007744|PDB:4M10, ECO:0007744|PDB:4M11, ECO:0007744|PDB:4OTJ, ECO:0007744|PDB:4OTY, ECO:0007744|PDB:4PH9, ECO:0007744|PDB:4RRW, ECO:0007744|PDB:4RRX, ECO:0007744|PDB:4RRY, ECO:0007744|PDB:4RRZ, ECO:0007744|PDB:4RS0, ECO:0007744|PDB:4RUT, ECO:0007744|PDB:4Z0L, ECO:0007744|PDB:5COX, ECO:0007744|PDB:5FDQ, ECO:0007744|PDB:5JVY, ECO:0007744|PDB:5JVZ, ECO:0007744|PDB:5JW1, ECO:0007744|PDB:6COX
|
| source |
Swiss-Prot : SWS_FT_FI9
|
|
|
25)
|
chain |
A |
| residue |
530 |
| type |
SITE |
| sequence |
S
|
| description |
Aspirin-acetylated serine
|
| source |
Swiss-Prot : SWS_FT_FI5
|
|
|
26)
|
chain |
B |
| residue |
530 |
| type |
SITE |
| sequence |
S
|
| description |
Aspirin-acetylated serine
|
| source |
Swiss-Prot : SWS_FT_FI5
|
|
|
27)
|
chain |
A |
| residue |
207 |
| type |
ACT_SITE |
| sequence |
H
|
| description |
Proton acceptor => ECO:0000255|PROSITE-ProRule:PRU00298, ECO:0000269|PubMed:20463020
|
| source |
Swiss-Prot : SWS_FT_FI1
|
|
|
28)
|
chain |
B |
| residue |
207 |
| type |
ACT_SITE |
| sequence |
H
|
| description |
Proton acceptor => ECO:0000255|PROSITE-ProRule:PRU00298, ECO:0000269|PubMed:20463020
|
| source |
Swiss-Prot : SWS_FT_FI1
|
|
|
29)
|
chain |
A |
| residue |
385 |
| type |
ACT_SITE |
| sequence |
Y
|
| description |
For cyclooxygenase activity => ECO:0000269|PubMed:20463020
|
| source |
Swiss-Prot : SWS_FT_FI2
|
|
|
30)
|
chain |
B |
| residue |
385 |
| type |
ACT_SITE |
| sequence |
Y
|
| description |
For cyclooxygenase activity => ECO:0000269|PubMed:20463020
|
| source |
Swiss-Prot : SWS_FT_FI2
|
|
|
31)
|
chain |
A |
| residue |
120 |
| type |
BINDING |
| sequence |
R
|
| description |
BINDING => ECO:0000269|PubMed:20463020, ECO:0007744|PDB:3KRK
|
| source |
Swiss-Prot : SWS_FT_FI3
|
|
|
32)
|
chain |
A |
| residue |
355 |
| type |
BINDING |
| sequence |
Y
|
| description |
BINDING => ECO:0000269|PubMed:20463020, ECO:0007744|PDB:3KRK
|
| source |
Swiss-Prot : SWS_FT_FI3
|
|
|
33)
|
chain |
B |
| residue |
120 |
| type |
BINDING |
| sequence |
R
|
| description |
BINDING => ECO:0000269|PubMed:20463020, ECO:0007744|PDB:3KRK
|
| source |
Swiss-Prot : SWS_FT_FI3
|
|
|
34)
|
chain |
B |
| residue |
355 |
| type |
BINDING |
| sequence |
Y
|
| description |
BINDING => ECO:0000269|PubMed:20463020, ECO:0007744|PDB:3KRK
|
| source |
Swiss-Prot : SWS_FT_FI3
|
|
|
35)
|
chain |
A |
| residue |
388 |
| type |
BINDING |
| sequence |
H
|
| description |
axial binding residue => ECO:0000269|PubMed:12925531, ECO:0000269|PubMed:20463020, ECO:0000269|PubMed:20810665, ECO:0000269|PubMed:21489986, ECO:0000269|PubMed:8967954, ECO:0007744|PDB:1CX2, ECO:0007744|PDB:1PXX, ECO:0007744|PDB:3LN0, ECO:0007744|PDB:3LN1, ECO:0007744|PDB:3MQE, ECO:0007744|PDB:3NTB, ECO:0007744|PDB:3NTG, ECO:0007744|PDB:3PGH, ECO:0007744|PDB:4COX, ECO:0007744|PDB:4FM5, ECO:0007744|PDB:4M10, ECO:0007744|PDB:4M11, ECO:0007744|PDB:4PH9, ECO:0007744|PDB:5COX, ECO:0007744|PDB:6COX
|
| source |
Swiss-Prot : SWS_FT_FI4
|
|
|
36)
|
chain |
B |
| residue |
388 |
| type |
BINDING |
| sequence |
H
|
| description |
axial binding residue => ECO:0000269|PubMed:12925531, ECO:0000269|PubMed:20463020, ECO:0000269|PubMed:20810665, ECO:0000269|PubMed:21489986, ECO:0000269|PubMed:8967954, ECO:0007744|PDB:1CX2, ECO:0007744|PDB:1PXX, ECO:0007744|PDB:3LN0, ECO:0007744|PDB:3LN1, ECO:0007744|PDB:3MQE, ECO:0007744|PDB:3NTB, ECO:0007744|PDB:3NTG, ECO:0007744|PDB:3PGH, ECO:0007744|PDB:4COX, ECO:0007744|PDB:4FM5, ECO:0007744|PDB:4M10, ECO:0007744|PDB:4M11, ECO:0007744|PDB:4PH9, ECO:0007744|PDB:5COX, ECO:0007744|PDB:6COX
|
| source |
Swiss-Prot : SWS_FT_FI4
|
|
|
|