Receptor
PDB id Resolution Class Description Source Keywords
4D06 2 Å EC: 5.5.1.6 BACTERIAL CHALCONE ISOMERASE COMPLEXED WITH NARINGENIN EUBACTERIUM RAMULUS ISOMERASE BACTERIAL CHALCONE ISOMERASE FLAVONOIDS NARINGE
Ref.: STRUCTURE AND CATALYTIC MECHANISM OF THE EVOLUTIONA UNIQUE BACTERIAL CHALCONE ISOMERASE ACTA CRYSTALLOGR.,SECT.D V. 71 907 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL E:402;
D:401;
D:403;
A:402;
F:401;
A:401;
E:404;
C:401;
E:403;
C:403;
B:402;
C:402;
D:402;
E:401;
F:403;
B:401;
F:402;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
X8W D:303;
B:301;
Valid;
Valid;
Atoms found MORE than expected: % Diff = 1.8;
none;
submit data
272.253 C15 H12 O5 c1cc(...
NAR D:301;
D:302;
F:302;
F:301;
A:301;
C:301;
E:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
Atoms found LESS than expected: % Diff = 0.05;
none;
none;
none;
none;
submit data
272.253 C15 H12 O5 c1cc(...
GOL F:303;
B:302;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4D06 2 Å EC: 5.5.1.6 BACTERIAL CHALCONE ISOMERASE COMPLEXED WITH NARINGENIN EUBACTERIUM RAMULUS ISOMERASE BACTERIAL CHALCONE ISOMERASE FLAVONOIDS NARINGE
Ref.: STRUCTURE AND CATALYTIC MECHANISM OF THE EVOLUTIONA UNIQUE BACTERIAL CHALCONE ISOMERASE ACTA CRYSTALLOGR.,SECT.D V. 71 907 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4D06 - X8W C15 H12 O5 c1cc(ccc1/....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4D06 - X8W C15 H12 O5 c1cc(ccc1/....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4D06 - X8W C15 H12 O5 c1cc(ccc1/....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: X8W; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 X8W 1 1
2 HCC 0.568627 1
3 IPJ 0.490196 0.695652
4 HC4 0.488889 0.666667
Ligand no: 2; Ligand: NAR; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 NAR 1 1
2 SAK 0.65 0.870968
3 6JP 0.609375 0.848485
4 DFV 0.516667 0.928571
5 DFL 0.460317 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4D06; Ligand: NAR; 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: 4d06.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4D06; Ligand: NAR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4d06.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4D06; Ligand: X8W; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 4d06.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MLY ACZ PLP 0.0446 0.4057 10.2473
Pocket No.: 4; Query (leader) PDB : 4D06; Ligand: NAR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4d06.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4D06; Ligand: X8W; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4d06.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4D06; Ligand: NAR; Similar sites found: 55
This union binding pocket(no: 6) in the query (biounit: 4d06.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL 0.003319 0.44292 None
2 2BOS GLA GAL GLC 0.004896 0.42914 None
3 2XMY CDK 0.01149 0.42561 2.12014
4 4YVN EBS 0.01132 0.42282 2.12014
5 4D4U FUC NDG GAL FUC 0.02706 0.40468 2.12014
6 3ZGJ RMN 0.02319 0.40558 2.4735
7 3G5N PB2 0.0374 0.40024 2.4735
8 2D6M LBT 0.009616 0.4256 2.51572
9 3MTX PGT 0.008237 0.4122 2.64901
10 5NBW 8SK 0.01193 0.40767 2.7027
11 4HN1 TYD 0.01678 0.40442 2.98507
12 4B1Y LAB 0.02288 0.4017 3.18021
13 2GC0 PAN 0.003894 0.41858 3.19149
14 5H9Q TD2 0.003947 0.4429 3.22581
15 3EW2 BTN 0.01232 0.411 3.7037
16 5LUN OGA 0.01023 0.42396 3.88693
17 5JSP DQY 0.006406 0.43669 3.9801
18 2AOT 2PM 0.01511 0.41079 4.24028
19 1EPB REA 0.000912 0.45109 4.26829
20 4JH6 FCN 0.001554 0.46028 4.34783
21 4GGZ BTN 0.01311 0.40572 4.34783
22 2JIG PD2 0.01061 0.41852 4.46429
23 1H8S AIC 0.01613 0.40937 4.947
24 5MBC FMN 0.009847 0.40412 4.947
25 4YZC STU 0.01349 0.40267 4.947
26 2GPT TLA 0.02419 0.40702 4.97132
27 4CNO 9PY 0.01656 0.41591 5.15873
28 1W6O LAT 0.02539 0.40214 5.22388
29 1GZW GAL BGC 0.01121 0.40138 5.22388
30 1ZB6 DIN 0.004828 0.41363 5.65371
31 1ZB6 GST 0.007037 0.40793 5.65371
32 1J3R 6PG 0.002298 0.44662 5.78947
33 1NKI PPF 0.02601 0.403 5.92593
34 5L9B AKG 0.01535 0.40632 5.95238
35 4WVW SLT 0.001335 0.47107 6.25
36 4QXB OGA 0.01828 0.40663 6.36042
37 4AZP A9M 0.004546 0.40864 6.52174
38 2DDQ HRB 0.01284 0.41013 6.57277
39 3FW3 ETS 0.007615 0.4022 6.76692
40 4IMO PWZ 0.02388 0.4078 6.81818
41 4IAW LIZ 0.002079 0.44874 6.91489
42 1SQI 869 0.00332 0.42561 7.06714
43 3FW4 CAQ 0.007192 0.40179 7.86517
44 4K55 H6P 0.007046 0.4328 8.06452
45 3KFF XBT 0.02817 0.4012 8.64198
46 3KFF ZBT 0.02817 0.4012 8.64198
47 5TFZ 7BC 0.02428 0.4004 8.66667
48 4FHT DHB 0.02213 0.40782 8.9172
49 5AIG VPR 0.007568 0.42135 9.6
50 3PUR 2HG 0.02513 0.40505 12.3675
51 4MA6 28E 0.0134 0.41792 12.7389
52 2BYC FMN 0.01183 0.40406 14.5985
53 1SN0 T44 0.003875 0.43097 17.6923
54 1N5S ADL 0.001229 0.44521 17.8571
55 1X0P FAD 0.01188 0.40397 27.2727
Pocket No.: 7; Query (leader) PDB : 4D06; Ligand: NAR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4d06.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4D06; Ligand: NAR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4d06.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4D06; Ligand: NAR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4d06.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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