Receptor
PDB id Resolution Class Description Source Keywords
2CIX 1.8 Å EC: 1.11.1.10 CHLOROPEROXIDASE COMPLEXED WITH CYCLOPENTANEDIONE CALDARIOMYCES FUMAGO OXIDOREDUCTASE HEME IRON CHLORIDE MANGANESE PEROXIDASE PYRROLIDONE CARBOXYLIC ACID GLYCOPROTEIN METAL-BINDING
Ref.: CRYSTAL STRUCTURES OF CHLOROPEROXIDASE WITH ITS BOUND SUBSTRATES AND COMPLEXED WITH FORMATE, ACETATE, AND NITRATE. J.BIOL.CHEM. V. 281 23990 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BR A:1321;
A:1322;
A:1323;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
79.904 Br [Br-]
CEJ A:1320;
Valid;
none;
Kd = 33 mM
98.1 C5 H6 O2 C1CC(...
EDO A:1319;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
HEM A:1300;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MAN A:1307;
A:1308;
A:1309;
A:1310;
A:1311;
A:1312;
A:1313;
A:1314;
A:1315;
A:1318;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
MAN MAN A:1316;
Part of Protein;
none;
submit data
342.297 n/a O(C1O...
MN A:1299;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
NAG A:1301;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:1305;
Part of Protein;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA A:1302;
Part of Protein;
none;
submit data
570.545 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CIX 1.8 Å EC: 1.11.1.10 CHLOROPEROXIDASE COMPLEXED WITH CYCLOPENTANEDIONE CALDARIOMYCES FUMAGO OXIDOREDUCTASE HEME IRON CHLORIDE MANGANESE PEROXIDASE PYRROLIDONE CARBOXYLIC ACID GLYCOPROTEIN METAL-BINDING
Ref.: CRYSTAL STRUCTURES OF CHLOROPEROXIDASE WITH ITS BOUND SUBSTRATES AND COMPLEXED WITH FORMATE, ACETATE, AND NITRATE. J.BIOL.CHEM. V. 281 23990 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2CIX Kd = 33 mM CEJ C5 H6 O2 C1CC(=O)CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2CIX Kd = 33 mM CEJ C5 H6 O2 C1CC(=O)CC....
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 2CIX Kd = 33 mM CEJ C5 H6 O2 C1CC(=O)CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CEJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CEJ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CIX; Ligand: CEJ; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 2cix.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZEI CRS 0.00357 0.42713 None
2 2Q2Y MKR 0.03114 0.40571 1.67224
3 2Q2Y ADP 0.03214 0.40571 1.67224
4 2I0G I0G 0.02474 0.44292 1.94553
5 4MRP GSH 0.002728 0.40136 2.00669
6 1H9G COA MYR 0.004437 0.41627 2.05761
7 3T03 3T0 0.03072 0.40272 2.11268
8 4P6X HCY 0.01575 0.40416 2.35294
9 3WH1 NAG NAG NAG NAG 0.01615 0.4116 2.42718
10 3WCA FPS 0.002551 0.44235 2.67559
11 4E90 7RG 0.00262 0.47607 3.34448
12 3ANP DCC 0.02286 0.40366 3.92157
13 1OQC FAD 0.002041 0.44982 4
14 4URS C2E 0.0107 0.40821 4.25532
15 4SLI CNP 0.009157 0.42727 4.34783
16 3NMV PYV 0.01266 0.4115 4.34783
17 4ORM 2V6 0.04589 0.40944 4.68227
18 4ORM ORO 0.04589 0.40944 4.68227
19 4ORM FMN 0.04589 0.40944 4.68227
20 4URX FK1 0.00357 0.40715 4.86486
21 4U0S ADP 0.01503 0.41598 5.35117
22 4WZA ACP 0.02426 0.45779 6.02007
23 4WZA ADP 0.02426 0.45779 6.02007
24 2YNC YNC 0.02382 0.41086 6.02007
25 2O1V ADP 0.02945 0.40826 7.35786
26 4NAT ADP 0.02689 0.4501 7.5
27 4NAT 2W5 0.01246 0.44902 7.5
28 4P42 PEE 0.00734 0.42648 9.36455
29 5C1M OLC 0.003684 0.41323 10.4
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