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Receptor
PDB id Resolution Class Description Source Keywords
3UXL 2.2 Å EC: 5.1.2.2 P. PUTIDA MANDELATE RACEMASE CO-CRYSTALLIZED WITH THE INTERM ANALOGUE CUPFERRON PSEUDOMONAS PUTIDA ENOLASE SUPERFAMILY ENZYME ISOMERASE
Ref.: STRUCTURE OF MANDELATE RACEMASE WITH BOUND INTERMED ANALOGUES BENZOHYDROXAMATE AND CUPFERRON. BIOCHEMISTRY V. 51 1160 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CFI A:361;
B:361;
C:361;
D:361;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 2.7 uM
138.124 C6 H6 N2 O2 c1ccc...
MG A:360;
B:360;
C:360;
D:360;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UXL 2.2 Å EC: 5.1.2.2 P. PUTIDA MANDELATE RACEMASE CO-CRYSTALLIZED WITH THE INTERM ANALOGUE CUPFERRON PSEUDOMONAS PUTIDA ENOLASE SUPERFAMILY ENZYME ISOMERASE
Ref.: STRUCTURE OF MANDELATE RACEMASE WITH BOUND INTERMED ANALOGUES BENZOHYDROXAMATE AND CUPFERRON. BIOCHEMISTRY V. 51 1160 2012
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1MRA - APG C9 H10 O3 C[C@](c1cc....
2 3UXL Ki = 2.7 uM CFI C6 H6 N2 O2 c1ccc(cc1)....
3 1DTN - APG C9 H10 O3 C[C@](c1cc....
4 4FP1 Ki = 0.027 mM BFM C4 H2 F6 O3 C(=O)(C(C(....
5 4HNC Ki = 0.67 mM 0UT C14 H12 O3 c1ccc(cc1)....
6 1MDL - RMN C8 H8 O3 c1ccc(cc1)....
7 1MDR - APG C9 H10 O3 C[C@](c1cc....
8 3UXK Ki = 9.3 uM BHO C7 H7 N O2 c1ccc(cc1)....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1MRA - APG C9 H10 O3 C[C@](c1cc....
2 3UXL Ki = 2.7 uM CFI C6 H6 N2 O2 c1ccc(cc1)....
3 1DTN - APG C9 H10 O3 C[C@](c1cc....
4 4FP1 Ki = 0.027 mM BFM C4 H2 F6 O3 C(=O)(C(C(....
5 4HNC Ki = 0.67 mM 0UT C14 H12 O3 c1ccc(cc1)....
6 1MDL - RMN C8 H8 O3 c1ccc(cc1)....
7 1MDR - APG C9 H10 O3 C[C@](c1cc....
8 3UXK Ki = 9.3 uM BHO C7 H7 N O2 c1ccc(cc1)....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1MRA - APG C9 H10 O3 C[C@](c1cc....
2 3UXL Ki = 2.7 uM CFI C6 H6 N2 O2 c1ccc(cc1)....
3 1DTN - APG C9 H10 O3 C[C@](c1cc....
4 4FP1 Ki = 0.027 mM BFM C4 H2 F6 O3 C(=O)(C(C(....
5 4HNC Ki = 0.67 mM 0UT C14 H12 O3 c1ccc(cc1)....
6 1MDL - RMN C8 H8 O3 c1ccc(cc1)....
7 1MDR - APG C9 H10 O3 C[C@](c1cc....
8 3UXK Ki = 9.3 uM BHO C7 H7 N O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CFI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CFI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UXL; Ligand: CFI; Similar sites found with APoc: 74
This union binding pocket(no: 1) in the query (biounit: 3uxl.bio1) has 77 residues
No: Leader PDB Ligand Sequence Similarity
1 3SAO DBH None
2 1IGW PYR 1.30548
3 3OQJ 3CX 1.55642
4 3CV2 OXL 1.56658
5 1P7T PYR 1.82768
6 5T9C G3P 1.86567
7 2Y7G AAE 2.12766
8 1R6W 164 2.17391
9 2P7Q GG6 2.25564
10 3MPB FRU 2.43902
11 3JQ3 ADP 2.45902
12 3T7V MD0 2.57143
13 3ANY 2A3 2.6616
14 5G48 1FL 2.6738
15 5VLC HSO 2.87206
16 3SZB I1E 2.87206
17 2ZQ0 ACR 2.87206
18 4WOE ADP 3.13316
19 1Q6O LG6 3.24074
20 4WX0 HXD 3.42205
21 4D52 GIV 3.49206
22 1FH8 XYP XIF 3.52564
23 1I7L ATP 3.55987
24 1H8S AIC 3.57143
25 2WL9 MBD 3.60656
26 5L7V GNL 3.65535
27 5KJW 53C 3.91645
28 6AYH C3G 3.9801
29 1VBR XYS XYP 4.26829
30 4JN6 OXL 4.33526
31 3BMN AX3 4.51389
32 5H9O GLC 4.54545
33 2QLX RM4 4.62963
34 1C5C TK4 4.65116
35 2AL2 PEP 4.69974
36 2ZSC BTN 4.96454
37 2D6M LBT 5.03145
38 4LED XXR 5.22388
39 1LNM DTX 5.43478
40 3MA0 XYP 5.7508
41 2G50 PYR 6.52742
42 4REI 3MV 6.62252
43 3A6T 8OG 6.97674
44 1F52 ADP 7.04961
45 5VZ0 ADP 7.31071
46 2P9H IPT 7.80669
47 1CEB AMH 7.95455
48 1Y7P RIP 8.094
49 1KKR 2AS 9.13838
50 5TKL G3H 9.36639
51 4CNO 9PY 9.52381
52 3NZ1 3NY 9.96169
53 1U6R ADP 10.2632
54 1F1V DHY 10.8359
55 1HBK COA 11.236
56 3B6R ADP 11.2861
57 1VRP ADP 11.811
58 2HXT EHM 19.5822
59 2GGH NLQ 25.6
60 2QJN KDG 28.1984
61 3CXO 3LR 28.7206
62 3CXO 1N5 28.7206
63 1EC9 XYH 28.7206
64 2DW7 SRT 31.0705
65 3DG6 MUC 34.0599
66 2PP3 LGT 34.2037
67 3DGB MUC 36.1257
68 2P8B NSK 37.1274
69 3R1Z ALA DGL 37.467
70 3R1Z ALA GLU 37.467
71 3DER ALA LYS 38.8406
72 3HPF GAE 40.2089
73 1SJD NPG 40.4891
74 1TKK ALA GLU 43.7158
Pocket No.: 2; Query (leader) PDB : 3UXL; Ligand: CFI; 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: 3uxl.bio1) has 77 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3UXL; Ligand: CFI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3uxl.bio1) has 77 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3UXL; Ligand: CFI; 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: 3uxl.bio1) has 77 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3UXL; Ligand: CFI; Similar sites found with APoc: 6
This union binding pocket(no: 5) in the query (biounit: 3uxl.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
1 1O68 KIV 2.90909
2 2XSB GDL 3.39426
3 1V1A KDG 3.55987
4 2W92 NGT 3.91645
5 2VAR KDF 6.70927
6 5L2R MLA 8.094
Pocket No.: 6; Query (leader) PDB : 3UXL; Ligand: CFI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3uxl.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3UXL; Ligand: CFI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3uxl.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3UXL; Ligand: CFI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3uxl.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3UXL; Ligand: CFI; Similar sites found with APoc: 63
This union binding pocket(no: 9) in the query (biounit: 3uxl.bio2) has 59 residues
No: Leader PDB Ligand Sequence Similarity
1 3DX5 DHB 1.04895
2 4MNS 2AX 1.25786
3 6C4A PYR 1.30548
4 2NX1 PEP 1.49813
5 2NX1 RP5 1.49813
6 4IPM TCB 1.56658
7 4HAP CBI 1.56658
8 2WZE XYP XYP XYP 1.56658
9 2W5F XYP XYP XYP 1.56658
10 2C91 TLA 1.77515
11 3N9P OGA 2.08877
12 3EXS 5RP 2.26244
13 2CHN NGT 2.34987
14 1UZ4 IFL 2.61097
15 1S5O 152 2.61097
16 5EOB 5QQ 2.82132
17 5ZMY TAR 3.18471
18 2NSX IFM 3.39426
19 5DGR GCS 3.39426
20 2VCN ISZ 3.44828
21 4D52 GXL 3.49206
22 2IOY RIP 3.53357
23 4IGH 1EA 4.03226
24 4IGH FMN 4.03226
25 4IGH ORO 4.03226
26 2B4B B33 4.09357
27 3MI3 LYS 4.17755
28 1OFZ FUL 4.48718
29 4YEF 4CQ 4.49438
30 4RW3 IPD 4.63576
31 1YKD CMP 4.69974
32 1SR9 KIV 4.69974
33 1US2 XYP XYP XYP XYP 4.69974
34 4ZXA H8N 4.7619
35 5EEH P9P 4.78723
36 2TPS TPS 4.84582
37 6ESN BWE 4.86891
38 1QIN GIP 4.91803
39 3FXU TSU 4.91803
40 1O5Q PYR 4.91803
41 5LXT ACP 4.96084
42 2Q6B HR2 4.98866
43 3U6W KIV 5.22193
44 6FOF LAT 5.61225
45 6GNO XDI 5.92593
46 2NNQ T4B 6.10687
47 1KAE HSO 7.04961
48 4RQL SNE 7.31071
49 1REQ DCA 7.31071
50 1OUK 084 7.37705
51 1ZB6 GST 7.81759
52 1ZB6 DIN 7.81759
53 1M3U KPL 7.95455
54 3ITJ FAD 8.57988
55 4KCT PYR 8.61619
56 2ET1 GLV 8.95522
57 4YHQ G10 9.09091
58 5C9J DAO 9.09091
59 2ABS ACP 9.66057
60 5A5W GUO 12.6482
61 4B1M FRU FRU 12.973
62 4GGZ BTN 13.0435
63 6C8X BVR 19.1919
Pocket No.: 10; Query (leader) PDB : 3UXL; Ligand: CFI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3uxl.bio2) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3UXL; Ligand: CFI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3uxl.bio2) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3UXL; Ligand: CFI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3uxl.bio2) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 3UXL; Ligand: CFI; Similar sites found with APoc: 49
This union binding pocket(no: 13) in the query (biounit: 3uxl.bio2) has 56 residues
No: Leader PDB Ligand Sequence Similarity
1 1X39 IDE 1.82768
2 6BQC LOP 2.34987
3 1YMT DR9 2.43902
4 3B1Q NOS 2.45399
5 1QD1 FON 2.76923
6 5Z9S BGC 2.87206
7 4IP7 FLC 2.87206
8 5KBZ 3B2 2.91777
9 5BRP PNG 3.13316
10 3KRB NAP 3.29341
11 3CV7 C2U 4
12 3CV7 NAP 4
13 1X0P FAD 4.1958
14 1J0D 5PA 4.39883
15 1ADO 13P 4.40771
16 1QFT HSM 4.57143
17 3CV6 NAP 4.64396
18 3CV6 HXS 4.64396
19 2BGS NDP 4.65116
20 5K7H IVC 4.7619
21 3VHH VHH 4.87805
22 4V24 GYR 5.39084
23 5EO8 TFU 5.46624
24 4K38 SAM 5.67568
25 4K39 SAM 5.67568
26 2BYC FMN 5.83942
27 3WW2 SF6 5.85938
28 4MPO AMP 5.88235
29 2HFN FMN 5.88235
30 1OS7 AKG 6.00707
31 5IXH OTP 6.21118
32 2WQP WQP 6.30372
33 1ZDT PEF 6.639
34 3ZXR IQ1 6.78851
35 3ZXR P3S 6.78851
36 1AJ0 SAN 7.0922
37 1AJ0 PH2 7.0922
38 3NTY NAP 7.43034
39 3NTY 5P3 7.43034
40 4C1W SLT 8.51064
41 5K8P 6R8 9.13838
42 2J62 GSZ 9.92167
43 1SWG BTN 11.7188
44 2F01 BTQ 11.811
45 2F01 BTN 11.811
46 4JKV 1KS 12.5326
47 1DZK PRZ 13.3758
48 3RMK BML 15.6627
49 5GP0 GPP 19.4631
Pocket No.: 14; Query (leader) PDB : 3UXL; Ligand: CFI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 3uxl.bio2) has 56 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 3UXL; Ligand: CFI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 3uxl.bio2) has 56 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 3UXL; Ligand: CFI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 3uxl.bio2) has 56 residues
No: Leader PDB Ligand Sequence Similarity
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