Receptor
PDB id Resolution Class Description Source Keywords
4CNO 1.5 Å EC: 4.2.1.10 STRUCTURE OF THE SALMONELLA TYPHI TYPE I DEHYDROQUINASE INHIBITED BY A 3-DEHYDROQUINIC ACID DERIVATIVE SALMONELLA ENTERICA SUBSP. ENTERICA SE TYPHI LYASE INHIBITOR PROTEIN BINDING SHIKIMIS ACID PATHWAY SUSPECIFICITY
Ref.: INSIGHTS INTO SUBSTRATE BINDING AND CATALYSIS IN BA TYPE I DEHYDROQUINASE. BIOCHEM.J. V. 462 415 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9PY B:301;
A:301;
C:301;
D:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
204.177 C8 H12 O6 C[C@H...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CNO 1.5 Å EC: 4.2.1.10 STRUCTURE OF THE SALMONELLA TYPHI TYPE I DEHYDROQUINASE INHIBITED BY A 3-DEHYDROQUINIC ACID DERIVATIVE SALMONELLA ENTERICA SUBSP. ENTERICA SE TYPHI LYASE INHIBITOR PROTEIN BINDING SHIKIMIS ACID PATHWAY SUSPECIFICITY
Ref.: INSIGHTS INTO SUBSTRATE BINDING AND CATALYSIS IN BA TYPE I DEHYDROQUINASE. BIOCHEM.J. V. 462 415 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1L9W - DHS C7 H10 N O4 C1[C@H]([C....
2 4CNO - 9PY C8 H12 O6 C[C@H]1C(=....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1L9W - DHS C7 H10 N O4 C1[C@H]([C....
2 4CNO - 9PY C8 H12 O6 C[C@H]1C(=....
3 4IUO - QIC C7 H12 O6 C1[C@H](C(....
4 3NNT - DQA C7 H10 O6 C1[C@H]([C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1L9W - DHS C7 H10 N O4 C1[C@H]([C....
2 4CNO - 9PY C8 H12 O6 C[C@H]1C(=....
3 4IUO - QIC C7 H12 O6 C1[C@H](C(....
4 3NNT - DQA C7 H10 O6 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9PY; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 9PY 1 1
2 9ZT 0.409836 0.72973
3 3DQ 0.409836 0.72973
4 XNW 0.409836 0.72973
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 4cno.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4P7X AKG 0.02237 0.40121 None
2 4P7X YCP 0.02237 0.40121 None
3 1HG4 LPP 0.03347 0.40441 1.43369
4 3FSM 2NC 0.04507 0.4054 1.47783
5 2BNJ XYP XYP AHR FER 0.02231 0.41242 1.5873
6 3FW4 CAQ 0.01377 0.42346 1.68539
7 3IS2 FAD 0.03087 0.40756 1.94805
8 4CPH LH4 0.01447 0.40681 2.3622
9 1UMP SQA 0.02405 0.4107 2.38095
10 4OCX MT1 0.01429 0.40258 2.77778
11 2FB3 GTP 0.03567 0.40542 3.1746
12 2TPS TPS 0.01181 0.42696 3.52423
13 4FFG LBS 0.0021 0.44397 3.57143
14 2I8T GDD 0.02466 0.41012 3.59281
15 4XT2 43L 0.02918 0.40195 4.2735
16 1COY AND 0.03376 0.42925 4.7619
17 5FI4 5XV 0.02633 0.40579 4.7619
18 5OO5 UUA 0.01624 0.40634 4.83871
19 1ZHX HC3 0.02488 0.40991 5.55556
20 5T0B SIA GAL NAG 0.01658 0.41145 6.11111
21 1SIV PSI 0.03789 0.40742 7.07071
22 4QJP V1F 0.02725 0.40644 7.14286
23 4IMO PWZ 0.0035 0.40779 7.95455
24 5T2Z 017 0.01261 0.42953 8.08081
25 3MWS 017 0.04794 0.40076 9.09091
26 5ETR APC 0.03502 0.41036 9.31677
27 5ETR 5RW 0.03502 0.41036 9.31677
28 2Z6C FMN 0.0223 0.40309 10.0775
29 5BV6 35G 0.02434 0.40114 12.5
30 2GPT TLA 0.000002071 0.56663 42.8571
Pocket No.: 2; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4cno.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found: 24
This union binding pocket(no: 3) in the query (biounit: 4cno.bio4) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4H6Q TFB 0.02628 0.41147 1.98413
2 1NKI PPF 0.00368 0.42857 2.22222
3 5IXG OTP 0.02909 0.42434 2.95858
4 4BJ8 BTN 0.006423 0.42779 3.1746
5 1OLM VTQ 0.02639 0.41279 3.1746
6 4YZC STU 0.03984 0.41103 3.57143
7 1KGI T4A 0.0143 0.42015 3.93701
8 1OJK GLC BGC 0.01013 0.40874 3.96825
9 1OJJ GLC GAL 0.01014 0.40871 3.96825
10 3TY5 ADP 0.01744 0.40506 4.36508
11 5BU3 4W9 0.03086 0.40103 4.8913
12 5IXH OTP 0.02379 0.42821 4.96894
13 5AWQ GLC GLC 0.008802 0.42274 5.15873
14 4D06 NAR 0.01656 0.41591 5.15873
15 3CR3 ADP 0.02396 0.40224 6.61157
16 1GQG DCD 0.009498 0.42799 6.74603
17 2IGA XX3 0.01466 0.41196 7.53968
18 2F2L MLD 0.03955 0.40559 7.78443
19 5SVV FMN 0.0238 0.40489 8.0292
20 2P7Q GG6 0.01554 0.40052 9.02256
21 2Z77 HE7 0.01879 0.41019 10.0719
22 1OX5 1PR 0.01109 0.43159 10.7143
23 3DNT ATP 0.0287 0.40536 11.1111
24 2NNQ T4B 0.008439 0.44958 17.5573
Pocket No.: 4; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4cno.bio4) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found: 5
This union binding pocket(no: 5) in the query (biounit: 4cno.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1D6H COA 0.02899 0.45049 1.5873
2 2GOU FMN 0.03934 0.40852 2.38095
3 4A6D SAM 0.01086 0.42198 3.1746
4 5XDT MB3 0.03807 0.40957 4.87013
5 2ZSC BTN 0.011 0.41317 7.0922
Pocket No.: 6; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4cno.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found: 5
This union binding pocket(no: 7) in the query (biounit: 4cno.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3DG6 MUC 0.008395 0.41867 3.96825
2 4QDF 30Q 0.01266 0.4118 5.55556
3 1UJ2 ADP 0.02153 0.41323 7.93651
4 1UJ2 C5P 0.02662 0.40837 7.93651
5 3UXL CFI 0.0458 0.41061 9.52381
Pocket No.: 8; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4cno.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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