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Receptor
PDB id Resolution Class Description Source Keywords
1TUF 2.4 Å EC: 4.1.1.20 CRYSTAL STRUCTURE OF DIAMINOPIMELATE DECARBOXYLASE FROM M. JANNASCHI METHANOCALDOCOCCUS JANNASCHII ANTIBIOTIC RESISTANCE DIAMNOPIMILATE DECARBOXYLASE LYSINE BIOSYNTHESIS STRUCTURAL GENOMICS NYSGXRC T135 PSI PROTEIN STRUCTURE INITIATIVE NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENOMICS LYASE
Ref.: COCRYSTAL STRUCTURES OF DIAMINOPIMELATE DECARBOXYLASE: MECHANISM, EVOLUTION, AND INHIBITION OF AN ANTIBIOTIC RESISTANCE ACCESSORY FACTOR STRUCTURE V. 10 1499 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AZ1 A:502;
B:503;
Valid;
Valid;
none;
none;
Ki = 89 uM
188.221 C9 H16 O4 C(CCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TUF 2.4 Å EC: 4.1.1.20 CRYSTAL STRUCTURE OF DIAMINOPIMELATE DECARBOXYLASE FROM M. JANNASCHI METHANOCALDOCOCCUS JANNASCHII ANTIBIOTIC RESISTANCE DIAMNOPIMILATE DECARBOXYLASE LYSINE BIOSYNTHESIS STRUCTURAL GENOMICS NYSGXRC T135 PSI PROTEIN STRUCTURE INITIATIVE NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENOMICS LYASE
Ref.: COCRYSTAL STRUCTURES OF DIAMINOPIMELATE DECARBOXYLASE: MECHANISM, EVOLUTION, AND INHIBITION OF AN ANTIBIOTIC RESISTANCE ACCESSORY FACTOR STRUCTURE V. 10 1499 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TUF Ki = 89 uM AZ1 C9 H16 O4 C(CCCC(=O)....
2 1TWI - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TUF Ki = 89 uM AZ1 C9 H16 O4 C(CCCC(=O)....
2 1TWI - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TUF Ki = 89 uM AZ1 C9 H16 O4 C(CCCC(=O)....
2 1TWI - PLP C8 H10 N O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AZ1; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 AZ1 1 1
2 PML 0.833333 0.95
3 DCR 0.73913 0.64
4 F15 0.73913 0.64
5 PLM 0.73913 0.64
6 EW8 0.73913 0.64
7 X90 0.73913 0.64
8 12H 0.73913 0.782609
9 DAO 0.73913 0.64
10 KNA 0.73913 0.64
11 STE 0.73913 0.64
12 TDA 0.73913 0.64
13 MYR 0.73913 0.64
14 DKA 0.73913 0.64
15 F23 0.73913 0.64
16 11A 0.73913 0.64
17 0L1 0.722222 0.9
18 8AC 0.708333 0.607143
19 BRC 0.708333 0.695652
20 OCA 0.695652 0.64
21 011 0.666667 0.607143
22 SHV 0.652174 0.6
23 M12 0.607143 0.615385
24 KTC 0.586207 0.692308
25 SHO 0.565217 0.695652
26 GUA 0.55 0.85
27 BMJ 0.548387 0.615385
28 D0G 0.548387 0.615385
29 BNV 0.548387 0.615385
30 MYZ 0.548387 0.64
31 PAM 0.53125 0.615385
32 VCA 0.53125 0.615385
33 NER 0.53125 0.615385
34 ELA 0.53125 0.615385
35 OLA 0.53125 0.615385
36 ODD 0.485714 0.653846
37 KAP 0.483871 0.6
38 9J6 0.482759 0.692308
39 SIN 0.473684 0.75
40 EIC 0.459459 0.653846
41 16E 0.447368 0.666667
42 ODT 0.447368 0.73913
43 LNL 0.435897 0.708333
44 3LA 0.424242 0.62963
45 NPI 0.419355 0.642857
46 OOG 0.407407 0.772727
47 IKT 0.405405 0.678571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TUF; Ligand: AZ1; Similar sites found with APoc: 87
This union binding pocket(no: 1) in the query (biounit: 1tuf.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2X5D PLP 1.69903
2 1FDJ 13P 1.92837
3 1ADO 13P 1.92837
4 1FDJ 2FP 1.92837
5 1SW0 PGA 2.01613
6 3WQD PLP 999 2.05128
7 4BI7 PGA 2.33463
8 2VD9 EPC 2.55754
9 2VD9 IN5 2.55754
10 5CSS G3P 2.65487
11 3GD8 GOL 2.69058
12 5AHN IMP 2.76498
13 4JEJ 1GP 2.86885
14 3GLC R5P 3.05085
15 1NIU DCS 3.35052
16 3TAO PGH 3.37079
17 1W8S FBP 3.42205
18 1GVF PGH 3.4965
19 2YPI PGA 3.64372
20 3KV5 OGA 3.68852
21 4V15 PLP 3.69393
22 3B0P FMN 3.71429
23 1DBT U5P 3.76569
24 6F5W KG1 3.79404
25 1RJW ETF 4.12979
26 5TV6 PML 4.16667
27 4HKP TKW 4.16667
28 3L6R MLI 4.33526
29 2BTM PGA 4.36508
30 5FAG PPI 4.39024
31 1EIX BMQ 4.4898
32 1PVN MZP 4.52128
33 3EXS 5RP 4.52489
34 4PQG NAG 4.60829
35 5YJS SAL 4.61538
36 1Q6O LG6 4.62963
37 5EYW PGA 4.81928
38 1ON3 DXX 4.83871
39 3N9O OGA 4.83871
40 3N9Q OGA 4.83871
41 3N9P OGA 4.83871
42 6FLZ MMA 4.86111
43 1VFS DCS 4.92228
44 2F6U CIT 5.12821
45 1ONX ASP 5.12821
46 3N9R TD3 5.21173
47 1C1X HFA 5.35211
48 2CUN 3PG 5.36585
49 1OF8 PEP 5.40541
50 1YFS ALA 5.52995
51 4FL0 PLP 5.52995
52 3D91 REM 5.57185
53 2WW2 SWA 5.76037
54 6BVE PGA 6.53061
55 1QDS PGA 6.77291
56 4YMZ 13P 6.77291
57 1RYD GLC 6.91244
58 1M5W DXP 6.99588
59 5YRF GLC GLC 7.04225
60 1X1Z BMP 7.14286
61 1P6O HPY 7.45342
62 3OVR 5SP 7.89474
63 5A5W GUO 7.90514
64 1LOR BMP 8.33333
65 2AWN ADP 8.39895
66 1LYX PGA 8.46774
67 5TCI MLI 8.78049
68 2Y88 2ER 9.01639
69 4LUT DCS 9.09091
70 4QAG F95 9.77444
71 2FLI DX5 10.4545
72 1VBO MAN MAN MAN 11.4094
73 4NAE 1GP 11.5556
74 1DQX BMP 12.3596
75 2QCD U5P 13.4615
76 2NU5 NAG 13.9344
77 2GUC MAN 13.9344
78 1NC2 DOE 14.0271
79 2RJH DCS 14.5119
80 3N2O AG2 23.7327
81 2NVA PL2 34.4086
82 1NJJ ORX 35.2941
83 2OO0 PLP 35.7143
84 2OO0 XAP 35.7143
85 2PLK P3D 37.7088
86 3N29 NSD 39.4737
87 5GJO PLP 45.1777
Pocket No.: 2; Query (leader) PDB : 1TUF; Ligand: AZ1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1tuf.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1TUF; Ligand: AZ1; Similar sites found with APoc: 31
This union binding pocket(no: 3) in the query (biounit: 1tuf.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5C2N NAG None
2 4M3P HCS 1.97044
3 1D8C GLV 2.07373
4 5B19 TLA 2.58621
5 5J5R IMP 2.82776
6 5J5R 6G1 2.82776
7 1VRP ADP 2.88714
8 4NFE BEN 2.95359
9 1WB4 SXX 3.0303
10 1TRD PGH 3.2
11 1UZ4 IFL 3.45622
12 1ME8 RVP 3.91705
13 3QIN P1Y 4.66667
14 1WS5 MMA 5.26316
15 1WS4 AMG 5.26316
16 1WS4 GYP 5.26316
17 1UGY GLA BGC 5.26316
18 1TOQ AMG 5.26316
19 4AKB GAL 5.26316
20 1BXG HCI 5.33708
21 1ZGS XMM 5.52995
22 5LPB ADP 5.74324
23 4ZNO SUC 5.97015
24 4OSP 2V4 6.08365
25 2HK9 SKM 6.54545
26 5CIC 51R 7.40741
27 3LLZ GAL NGA 8.27068
28 3FXU TSU 8.52459
29 5TQZ GLC 12.6667
30 5Y4R C2E 13.7931
31 2GUD BMA 13.9344
Pocket No.: 4; Query (leader) PDB : 1TUF; Ligand: AZ1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1tuf.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1TUF; Ligand: AZ1; Similar sites found with APoc: 5
This union binding pocket(no: 5) in the query (biounit: 1tuf.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5ZI7 GLU 4.60829
2 1C1D PHE 5.35211
3 5YRI GLC GLC 7.04225
4 3CF6 SP1 7.8341
5 2HYR BGC GLC 13.9344
Pocket No.: 6; Query (leader) PDB : 1TUF; Ligand: AZ1; Similar sites found with APoc: 3
This union binding pocket(no: 6) in the query (biounit: 1tuf.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1UA4 GLC 2.07373
2 1UA4 BGC 2.07373
3 1UYY BGC BGC 10.687
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