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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 INHI 3-DEHYDROQUINIC ACID DERIVATIVE SALMONELLA ENTERICA SUBSP. ENTERICA SETYPHI 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 INHI 3-DEHYDROQUINIC ACID DERIVATIVE SALMONELLA ENTERICA SUBSP. ENTERICA SETYPHI 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 3 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 XNW 0.409836 0.72973
3 3DQ 0.409836 0.72973
4 9ZT 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 with APoc: 52
This union binding pocket(no: 1) in the query (biounit: 4cno.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1QIN GIP None
2 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
3 4P7X YCP None
4 4P7X AKG None
5 4RYV ZEA 1.29032
6 1HG4 LPP 1.43369
7 3FSM 2NC 1.47783
8 3FW4 CAQ 1.68539
9 3IS2 FAD 1.94805
10 3D72 FAD 2.01342
11 4CPH LH4 2.3622
12 1UMP SQA 2.38095
13 4OCX MT1 2.77778
14 5L6G XYP 2.77778
15 2FB3 GTP 3.1746
16 2TPS TPS 3.52423
17 4FFG LBS 3.57143
18 2I8T GDD 3.59281
19 4H03 ATP 3.96825
20 4H03 LAR 3.96825
21 3DG6 MUC 3.96825
22 5TBM 79A 4.34783
23 6F6J SIN 4.7619
24 6F6J CUW 4.7619
25 1COY AND 4.7619
26 6F9G PUT 4.7619
27 5FI4 5XV 4.7619
28 4NJH SAM 4.78261
29 4NJH 2K8 4.78261
30 5OO5 UUA 4.83871
31 1OS7 AKG 5.55556
32 4QDF 30Q 5.55556
33 1ZHX HC3 5.55556
34 2FCU AKG 6.34921
35 1SIV PSI 7.07071
36 5E2N V14 7.14286
37 6BYM HC3 7.38916
38 1NX4 AKG 7.53968
39 4OJ8 AKG 7.93651
40 1UJ2 ADP 7.93651
41 1UJ2 C5P 7.93651
42 4IMO PWZ 7.95455
43 5T2Z 017 8.08081
44 3B1Q NOS 8.33333
45 3MWS 017 9.09091
46 5ETR APC 9.31677
47 5ETR 5RW 9.31677
48 3UXL CFI 9.52381
49 2Z6C FMN 10.0775
50 5BV6 35G 12.5
51 5WS9 OXL 17.0635
52 2GPT TLA 42.8571
Pocket No.: 2; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found with APoc: 85
This union binding pocket(no: 2) in the query (biounit: 4cno.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1MDC PLM None
2 1G7V PAI None
3 1EWJ BLM None
4 4JH6 FCN None
5 1SWG BTN None
6 3OJI PYV 1.0582
7 5W7R SAH 1.19048
8 5NW7 9C2 1.5873
9 4XXH T6P 1.5873
10 1JIF CU BLM 1.63934
11 5V3D FCN 2.06897
12 6GNO XDI 2.22222
13 1NKI PPF 2.22222
14 5KD6 6C7 2.38095
15 3PG7 PTY 2.38095
16 5KD6 LBU 2.38095
17 3JRS A8S 2.40385
18 4GCZ FMN 2.77778
19 3WDX BGC BGC GLC 2.77778
20 5K21 6QF 2.83688
21 5UWA 8ND 2.95567
22 5IXG OTP 2.95858
23 4A6D SAM 3.1746
24 4BJ8 BTN 3.1746
25 3LST SAH 3.1746
26 3GWZ SAH 3.1746
27 1LNM DTX 3.26087
28 3GQT UFO 3.57143
29 2PR5 FMN 3.78788
30 2Z6D FMN 3.84615
31 1KGI T4A 3.93701
32 1ZB6 GST 3.96825
33 5NBP BGC BGC BGC 3.96825
34 1Y7P RIP 4.03587
35 2YG2 S1P 4.06977
36 4GGZ BTN 4.34783
37 3R1Z ALA DGL 4.36508
38 1TMM HHR 4.43038
39 1TMM APC 4.43038
40 4QCK ASD 4.7619
41 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 4.7619
42 1GTE FMN 4.7619
43 1GTE IUR 4.7619
44 5IXH OTP 4.96894
45 2WPU KYT 5.03145
46 4XCB HY0 5.15873
47 2JEN GLC GLC BGC XYS BGC XYS 5.15873
48 4D06 NAR 5.15873
49 5FAG PPI 5.15873
50 2ZYJ PGU 5.55556
51 5YBN AKG 5.55556
52 1LN1 DLP 5.60748
53 4K3H 1OM 5.9322
54 4I9A NCN 5.95238
55 2G50 PYR 5.95238
56 5WRJ A3P 5.95238
57 5ML3 DL3 6.04027
58 5NWI TYR PHE SER SEP ASN 6.34921
59 1M5W DXP 6.58436
60 3CR3 ADP 6.61157
61 1GQG DCD 6.74603
62 4PU5 ANP 6.74603
63 1XPK HMG 7.14286
64 2IGA XX3 7.53968
65 3TKY SAH 7.53968
66 5TIV A3P 7.93651
67 3CV7 C2U 7.93651
68 3KDJ A8S 7.93651
69 4R3U 3KK 8.86076
70 4R3U 3HC 8.86076
71 2P7Q GG6 9.02256
72 5HA0 LTD 9.61539
73 5ZCM NDP DTT 10.7143
74 1OX5 1PR 10.7143
75 3DNT ATP 11.1111
76 2YIC TPP 11.1111
77 1MK1 APR 11.5942
78 5JNN 6LM 12.1053
79 1NFS DED 13.1148
80 4B0T ADP 15.4762
81 1WBI BTN 16.2791
82 1ZK4 NAP 16.3347
83 1ZK4 AC0 16.3347
84 3S43 478 22.2222
85 4C2V YJA 36.3636
Pocket No.: 3; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found with APoc: 20
This union binding pocket(no: 3) in the query (biounit: 4cno.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 6G0X RAM GLC GLA NAG NDG NAG 1.98413
2 4H6Q TFB 1.98413
3 1OLM VTQ 3.1746
4 4YZC STU 3.57143
5 6ALW BNV 3.57143
6 6ALW BMJ 3.57143
7 1OJK GLC BGC 3.96825
8 1OJJ GLC GAL 3.96825
9 4S00 AKR 3.96825
10 3TY5 ADP 4.36508
11 5BU3 4W9 4.8913
12 5AWQ GLC GLC 5.15873
13 5Z46 8XL 6.74603
14 2ZSC BTN 7.0922
15 2WA4 069 7.53968
16 1Y0G 8PP 7.8534
17 5SVV FMN 8.0292
18 3FP0 FP0 8.73016
19 2Z77 HE7 10.0719
20 2NNQ T4B 17.5573
Pocket No.: 4; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found with APoc: 36
This union binding pocket(no: 4) in the query (biounit: 4cno.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5HZ9 5M8 None
2 5W7R 9Z7 1.19048
3 4G31 0WH 1.5873
4 2ZKJ ADP 1.98413
5 2GOU FMN 2.38095
6 5DQ8 FLF 2.5
7 3RGA LSB 2.77778
8 3WDX BGC BGC BGC 2.77778
9 3I53 SAH 2.77778
10 3T50 FMN 3.125
11 5Y72 DST 3.1746
12 1WUB OTP 3.93258
13 5XVG 8FX 4.36508
14 4QDC ASD 4.36508
15 5XDT MB3 4.87013
16 2WKQ FMN 5.95238
17 1FDQ HXA 6.10687
18 3L9R L9R 6.12245
19 3A4X NAG NAG NAG NDG 6.34921
20 3RYC GTP 7.14286
21 1C5C TK4 7.47664
22 1QZZ SAM 7.53968
23 2CM4 RCL 8
24 5HJO XD3 9.12698
25 5H9O GLC 9.12698
26 3R1V AZB 9.44882
27 2V0U FMN 10.274
28 3T1A 5MA 10.7143
29 1FQJ GDP 10.8844
30 5D48 L96 11.1842
31 5DEP UD1 11.9048
32 3CH6 311 12.6984
33 3CH6 NAP 12.6984
34 1N9L FMN 12.844
35 3RUG DB6 16.1765
36 5BVS EIC 23.4848
Pocket No.: 5; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found with APoc: 2
This union binding pocket(no: 5) in the query (biounit: 4cno.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2Q8Z NUP 1.19048
2 4ORR PE3 7.36842
Pocket No.: 6; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found with APoc: 2
This union binding pocket(no: 6) in the query (biounit: 4cno.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2C49 ADN 1.98413
2 3MPB FRU 8.53659
Pocket No.: 7; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found with APoc: 1
This union binding pocket(no: 7) in the query (biounit: 4cno.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4WW8 VD9 7.93651
Pocket No.: 8; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found with APoc: 5
This union binding pocket(no: 8) in the query (biounit: 4cno.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4S3F 43W 3.57143
2 4H6B 10Y 3.58974
3 5Z46 GST 6.74603
4 3STD MQ0 10.9091
5 3STK PLM 28.7879
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