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Receptor
PDB id Resolution Class Description Source Keywords
1VFS 1.9 Å EC: 5.1.1.1 CRYSTAL STRUCTURE OF D-CYCLOSERINE-BOUND FORM OF ALANINE RACEMASE FROM D-CYCLOSERINE-PRODUCING STREPTOMYCES L AVENDULAE STREPTOMYCES LAVENDULAE TIM-BARREL GREEK-KEY MOTIEF ISOMERASE
Ref.: STRUCTURAL EVIDENCE THAT ALANINE RACEMASE FROM A D-CYCLOSERINE-PRODUCING MICROORGANISM EXHIBITS RESISTANCE TO ITS OWN PRODUCT. J.BIOL.CHEM. V. 279 46153 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:656;
Invalid;
none;
submit data
35.453 Cl [Cl-]
DCS A:401;
B:1401;
Valid;
Valid;
none;
none;
submit data
333.234 C11 H16 N3 O7 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VFS 1.9 Å EC: 5.1.1.1 CRYSTAL STRUCTURE OF D-CYCLOSERINE-BOUND FORM OF ALANINE RACEMASE FROM D-CYCLOSERINE-PRODUCING STREPTOMYCES L AVENDULAE STREPTOMYCES LAVENDULAE TIM-BARREL GREEK-KEY MOTIEF ISOMERASE
Ref.: STRUCTURAL EVIDENCE THAT ALANINE RACEMASE FROM A D-CYCLOSERINE-PRODUCING MICROORGANISM EXHIBITS RESISTANCE TO ITS OWN PRODUCT. J.BIOL.CHEM. V. 279 46153 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1VFS - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
2 1VFT - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1VFS - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
2 1VFT - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
3 5FAJ - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
4 5FAG - PPI C3 H6 O2 CCC(=O)O
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1VFS - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
2 1VFT - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
3 5FAJ - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
4 5FAG - PPI C3 H6 O2 CCC(=O)O
5 2RJH - 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 : 1VFS; Ligand: DCS; Similar sites found with APoc: 59
This union binding pocket(no: 1) in the query (biounit: 1vfs.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2C6Q NDP 0.854701
2 4RF7 ARG 1.29534
3 2OO0 PLP 1.29534
4 3EXS 5RP 1.80995
5 4FFG LBS 2.07254
6 2NVA PL2 2.41935
7 5FAW CHT 2.45399
8 1GT4 UNA 2.51572
9 5A0U CHT 2.59067
10 1NJJ ORX 2.59067
11 2XN2 GLA 2.84974
12 1MVQ MMA 2.9661
13 2F6U CIT 2.99145
14 4NS0 PIO 3.00752
15 1KEW TYD 3.04709
16 1KEW NAD 3.04709
17 3QH2 3NM 3.10881
18 5UR1 YY9 3.21543
19 1LBF 137 3.36788
20 3QPB R1P 3.5461
21 1ERB ETR 3.82514
22 2WQ4 SFU 3.84615
23 3KVY R2B 3.8835
24 4UTW RFW 3.93013
25 2HYQ MAN MAN 4.09836
26 2NU5 NAG 4.09836
27 2NUO BGC 4.09836
28 2HYR BGC GLC 4.09836
29 2GUC MAN 4.09836
30 2GUD MAN 4.09836
31 1FDJ 13P 4.14508
32 4Z3E GAL NGA GLA BGC GAL 4.54545
33 5J5R 6G1 4.66321
34 5J5R IMP 4.66321
35 2GMM MAN MAN 4.7619
36 2GNM MAN 4.7619
37 4NAE 1GP 4.88889
38 5NNS AKR 4.88889
39 1TUF AZ1 4.92228
40 2HIM ASN 4.92228
41 4O12 2QG 5.18135
42 4QM9 CYS 5.20231
43 5CSS G3P 5.30973
44 1W8S FBP 5.32319
45 3GLC R5P 5.76271
46 4IF4 BEF 5.76923
47 3FGZ BEF 6.25
48 2FKA BEF 6.97674
49 2IMP LAC 6.99482
50 1M5W DXP 7.40741
51 5YJS SAL 8.80829
52 2V4V XYP 9.30233
53 4JEJ 1GP 9.42623
54 1CX9 NHP 10.0746
55 3WQD PLP 999 10.1036
56 1Q6O LG6 11.399
57 1L5Y BEF 12.9032
58 4V15 PLP 19.5251
59 3OVR 5SP 19.7368
Pocket No.: 2; Query (leader) PDB : 1VFS; Ligand: DCS; Similar sites found with APoc: 26
This union binding pocket(no: 2) in the query (biounit: 1vfs.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1ME8 RVP 1.29534
2 1PVN MZP 1.32979
3 1UR4 B2G 1.50376
4 1HV6 MAW MAV GCU 1.7094
5 4MBY BGC SIA GAL 1.79856
6 1FUR MLT 1.81347
7 1V8B ADN 2.08768
8 6CGZ HL6 2.12766
9 1RYO OXL 2.14067
10 5O2J 2PO 2.1978
11 2WDB NAG MAN 3.125
12 1OIJ AKG 3.36788
13 3U6W KIV 3.36788
14 5GJO PLP 3.88601
15 6BYF CIT 4.11765
16 1Z45 GAL 4.14508
17 6CDZ CB3 4.18251
18 2GN3 MAN 4.7619
19 2GN3 MMA 4.7619
20 5LV1 78T 5.71429
21 6F5U CQN 6.54762
22 4XCP PLM 7.05882
23 5H9Q TD2 8.3871
24 1DZK PRZ 9.55414
25 4P87 4NP 9.58549
26 3NZ1 3NY 10.3448
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