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Receptor
PDB id Resolution Class Description Source Keywords
4LUT 2.26 Å EC: 5.1.1.1 ALANINE RACEMASE [CLOSTRIDIUM DIFFICILE 630] COMPLEX WITH CY CLOSTRIDIUM DIFFICILE ISOMERASE-ISOMERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL AND BIOCHEMICAL ANALYSES OF ALANINE RACE THE MULTIDRUG-RESISTANT CLOSTRIDIUM DIFFICILE STRAI ACTA CRYSTALLOGR.,SECT.D V. 70 1922 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCS B:401;
A:401;
Valid;
Valid;
none;
none;
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333.234 C11 H16 N3 O7 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LUT 2.26 Å EC: 5.1.1.1 ALANINE RACEMASE [CLOSTRIDIUM DIFFICILE 630] COMPLEX WITH CY CLOSTRIDIUM DIFFICILE ISOMERASE-ISOMERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL AND BIOCHEMICAL ANALYSES OF ALANINE RACE THE MULTIDRUG-RESISTANT CLOSTRIDIUM DIFFICILE STRAI ACTA CRYSTALLOGR.,SECT.D V. 70 1922 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4LUT - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4LUT - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4LUT - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCS; Similar ligands found: 54
No: Ligand ECFP6 Tc MDL keys Tc
1 DCS 1 1
2 7TS 0.5625 0.933333
3 IN5 0.546667 0.72973
4 9YM 0.535714 0.797297
5 PMH 0.531646 0.905405
6 5PA 0.531646 0.763158
7 PLG 0.526316 0.746667
8 PL8 0.517241 0.797468
9 PLS 0.5125 0.794521
10 2BK 0.5125 0.756757
11 2BO 0.5125 0.756757
12 TLP 0.5125 0.756757
13 PDA 0.506329 0.733333
14 PP3 0.506329 0.733333
15 P1T 0.506329 0.74026
16 PDD 0.506329 0.733333
17 C6P 0.506173 0.77027
18 PPD 0.506173 0.77027
19 LCS 0.5 0.932432
20 PLA 0.5 0.730769
21 33P 0.5 0.697368
22 PXP 0.5 0.680556
23 PY5 0.5 0.730769
24 IK2 0.5 0.810811
25 PY6 0.494118 0.7125
26 PMP 0.492958 0.712329
27 7B9 0.488889 0.759494
28 RW2 0.488636 0.74359
29 PSZ 0.488372 0.74359
30 N5F 0.488372 0.74026
31 PDG 0.488095 0.75
32 ILP 0.488095 0.714286
33 7XF 0.488095 0.75
34 PGU 0.488095 0.75
35 GT1 0.486111 0.618421
36 PMG 0.482353 0.7125
37 LPI 0.482353 0.703704
38 QLP 0.482353 0.779221
39 ORX 0.471264 0.74026
40 CBA 0.470588 0.821918
41 PE1 0.465909 0.74026
42 PL2 0.465116 0.666667
43 HEY 0.45977 0.708861
44 76U 0.45977 0.717949
45 PXG 0.455556 0.723684
46 PL4 0.455556 0.74026
47 EA5 0.454545 0.74359
48 3LM 0.454545 0.670732
49 DOW 0.433962 0.792208
50 KAM 0.430108 0.696203
51 AQ3 0.427083 0.776316
52 0LD 0.4 0.77907
53 RMT 0.4 0.692308
54 PZP 0.4 0.621622
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LUT; Ligand: DCS; Similar sites found with APoc: 95
This union binding pocket(no: 1) in the query (biounit: 4lut.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4Q4K FMN 1.12045
2 2YIP YIO 1.44928
3 4L9Z OXL 1.76991
4 4RVU NDP 1.80723
5 3NJ4 AFX 1.81818
6 3NJ4 NAD 1.81818
7 1GQG DCD 2
8 5YJS SAL 2.07792
9 4QYS PLP SEP 2.07792
10 2PLK P3D 2.07792
11 4BFM ANP 2.09581
12 1Z45 GAL 2.33766
13 1M5W DXP 2.46914
14 1ADO 13P 2.47934
15 2ZB3 NDP 2.54958
16 4HKP TKW 2.5641
17 4HKP 16B 2.5641
18 4WCX ALA 2.5974
19 3IGO ANP 2.5974
20 5TCI MLI 2.5974
21 1V8B ADN 2.5974
22 5CSS G3P 2.65487
23 3FC2 IBI 2.68657
24 3GLC R5P 2.71186
25 4S28 AIR 2.85714
26 4S28 SAH 2.85714
27 3MI2 PFU 2.86738
28 4EWH T77 2.90909
29 1FDJ 13P 3.0303
30 1W8S FBP 3.04183
31 2QCD U5P 3.07692
32 4NAE 1GP 3.11111
33 5A0U CHT 3.11688
34 4C5N ACP 3.26087
35 4JEJ 1GP 3.27869
36 2DM6 IMN 3.3033
37 2DM6 NAP 3.3033
38 5CAD PCA 3.37662
39 1JCM 137 3.4749
40 4NJH 2K8 3.47826
41 4NJH SAM 3.47826
42 2C6Q NDP 3.7037
43 5DRB 5FJ 3.78007
44 1SO0 GAL 4.06977
45 1Q19 SSC 4.15584
46 6E1Q CFA 4.15584
47 2HSA FMN 4.41558
48 1OPK P16 4.41558
49 3EXS 5RP 4.52489
50 2WQP WQP 4.58453
51 2Z6D FMN 4.61538
52 6BYF CIT 4.70588
53 3WQD PLP 999 4.93506
54 6GNF GLC 4.93506
55 2NVA PL2 5.10753
56 5A5W GUO 5.5336
57 1Q6O LG6 5.55556
58 4B7X NAP 5.65476
59 4V15 PLP 5.80475
60 2ZB4 5OP 5.88235
61 2ZB4 NAP 5.88235
62 2F6U CIT 5.98291
63 1ME8 RVP 6.23377
64 1DQX BMP 6.36704
65 1PVN MZP 6.38298
66 2OO0 PLP 6.49351
67 4IGQ THR M3L GLN 7.22222
68 3NZ1 3NY 7.27969
69 1LBF 137 7.69231
70 2Q8Z NUP 8.18713
71 5J5R IMP 8.31169
72 5J5R 6G1 8.31169
73 1VA6 P2S 8.31169
74 1VA6 ADP 8.31169
75 3D72 FAD 8.72483
76 1H7F C5P 8.97959
77 1TUF AZ1 9.09091
78 1DBT U5P 9.20502
79 1EIX BMQ 9.38776
80 4ONA UW1 9.61039
81 2FKA BEF 10.0775
82 1X1Z BMP 10.3175
83 4RGA 3PV 10.3896
84 3OVR 5SP 10.5263
85 2TPS TPS 10.5727
86 2V4V XYP 10.8527
87 3EWP APR 11.2994
88 3QH2 3NM 12.2172
89 1LOR BMP 14.0351
90 3L9R L9R 14.2857
91 3L9R L9Q 14.2857
92 1NJJ ORX 16.1039
93 2FLI DX5 16.8182
94 5GT9 NAP 20.5323
95 4YG6 GAL NAG 24.5399
Pocket No.: 2; Query (leader) PDB : 4LUT; Ligand: DCS; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 4lut.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1ONI BEZ 1.44928
2 1N7G GDR 2.09974
3 1Q8A HCS 2.33766
4 1VRP IOM 2.3622
5 1UNQ 4IP 2.4
6 5W4W 9WG 2.41692
7 5KOD IAC 2.85714
8 1FDJ 2FP 3.0303
9 4QM9 CYS 4.04624
10 2IMP LAC 4.41558
11 3QP8 HL0 5.43478
12 3BOF HCS 5.97403
13 3WQQ NDP 5.97403
14 3WQQ IB3 5.97403
15 5U98 1KX 7.07071
16 3ACT BGC 8.31169
17 2NNQ T4B 8.39695
18 2F7A BEZ 9.48276
19 3GM5 CIT 11.3208
20 4NS0 PIO 21.0526
21 4XCP PLM 22.3529
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