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: 51
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 5PA 0.531646 0.763158
6 PMH 0.531646 0.905405
7 PLG 0.526316 0.746667
8 PL8 0.517241 0.797468
9 2BK 0.5125 0.756757
10 TLP 0.5125 0.756757
11 2BO 0.5125 0.756757
12 PLS 0.5125 0.794521
13 PDA 0.506329 0.733333
14 P1T 0.506329 0.74026
15 PP3 0.506329 0.733333
16 PDD 0.506329 0.733333
17 PPD 0.506173 0.77027
18 C6P 0.506173 0.77027
19 PY5 0.5 0.730769
20 PXP 0.5 0.680556
21 33P 0.5 0.697368
22 PLA 0.5 0.730769
23 IK2 0.5 0.810811
24 LCS 0.5 0.932432
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 N5F 0.488372 0.74026
30 PSZ 0.488372 0.74359
31 7XF 0.488095 0.75
32 ILP 0.488095 0.714286
33 PGU 0.488095 0.75
34 PDG 0.488095 0.75
35 GT1 0.486111 0.618421
36 QLP 0.482353 0.779221
37 PMG 0.482353 0.7125
38 ORX 0.471264 0.74026
39 CBA 0.470588 0.821918
40 PE1 0.465909 0.74026
41 PL2 0.465116 0.666667
42 76U 0.45977 0.717949
43 HEY 0.45977 0.708861
44 PL4 0.455556 0.74026
45 PXG 0.455556 0.723684
46 EA5 0.454545 0.74359
47 3LM 0.454545 0.670732
48 KAM 0.430108 0.696203
49 AQ3 0.427083 0.776316
50 0LD 0.4 0.77907
51 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4lut.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4LUT; Ligand: DCS; Similar sites found: 23
This union binding pocket(no: 2) in the query (biounit: 4lut.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Z45 GAL 0.01414 0.41136 2.33766
2 1Q8A HCS 0.01976 0.40639 2.33766
3 1UNQ 4IP 0.007956 0.4279 2.4
4 1M5W DXP 0.02193 0.40164 2.46914
5 4WCX ALA 0.0009808 0.4644 2.5974
6 3GLC R5P 0.003934 0.42485 2.71186
7 1W8S FBP 0.01234 0.40157 3.04183
8 4NAE 1GP 0.004125 0.44467 3.11111
9 1FA2 DOM 0.01504 0.40556 3.37662
10 4QM9 CYS 0.005594 0.42915 4.04624
11 2IMP LAC 0.005088 0.43686 4.41558
12 3EXS 5RP 0.004204 0.42804 4.52489
13 3WQD PLP 999 0.00002438 0.50882 4.93506
14 4V15 PLP 0.0008467 0.42734 5.80475
15 3BOF HCS 0.01915 0.40713 5.97403
16 2F6U CIT 0.0179 0.40614 5.98291
17 1ME8 RVP 0.01387 0.41224 6.23377
18 5U98 1KX 0.03926 0.4055 7.07071
19 3ACT BGC 0.01829 0.40728 8.31169
20 2NNQ T4B 0.02189 0.40382 8.39695
21 2V4V XYP 0.002512 0.43022 10.8527
22 4NS0 PIO 0.004233 0.43633 21.0526
23 4YG6 GAL NAG 0.005097 0.42369 24.5399
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