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Receptor
PDB id Resolution Class Description Source Keywords
3HCR 2.2 Å EC: 4.99.1.1 HUMAN FERROCHELATASE WITH DEUTEROPORPHYRIN AND NI BOUND HOMO SAPIENS FERROCHELATASE METAL SELECTIVITY DISEASE MUTATION HEME BIOSYNTHESIS IRON IRON-SULFUR LYASE MEMBRANE METAL-BINMITOCHONDRION MITOCHONDRION INNER MEMBRANE PORPHYRIN BIOSTRANSIT PEPTIDE
Ref.: PRODUCT RELEASE RATHER THAN CHELATION DETERMINES ME SPECIFICITY FOR FERROCHELATASE. J.MOL.BIOL. V. 393 308 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CHD A:4;
A:424;
B:3;
B:924;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
408.571 C24 H40 O5 C[C@H...
CL A:1;
Invalid;
none;
submit data
35.453 Cl [Cl-]
FDE A:426;
Invalid;
none;
submit data
564.413 C30 H28 Fe N4 O4 Cc1cc...
FES A:501;
B:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
GOL B:925;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IMD A:2;
Invalid;
none;
submit data
69.085 C3 H5 N2 c1c[n...
IMD FDE B:1;
Invalid;
none;
submit data n/a n/a n/a n/a
OXY A:425;
B:926;
Invalid;
Invalid;
none;
none;
submit data
31.999 O2 O=O
SO4 A:427;
B:2;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HCN 1.6 Å EC: 4.99.1.1 HG AND PROTOPORPHYRIN BOUND HUMAN FERROCHELATASE HOMO SAPIENS FERROCHELATASE METAL SELECTIVITY DISEASE MUTATION HEME BIOSYNTHESIS IRON IRON-SULFUR LYASE MEMBRANE METAL-BINMITOCHONDRION MITOCHONDRION INNER MEMBRANE PORPHYRIN BIOSTRANSIT PEPTIDE
Ref.: PRODUCT RELEASE RATHER THAN CHELATION DETERMINES ME SPECIFICITY FOR FERROCHELATASE. J.MOL.BIOL. V. 393 308 2009
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3HCR - CHD C24 H40 O5 C[C@H](CCC....
2 2QD3 - CHD C24 H40 O5 C[C@H](CCC....
3 2QD1 - CHD C24 H40 O5 C[C@H](CCC....
4 1HRK - CHD C24 H40 O5 C[C@H](CCC....
5 2QD4 - CHD C24 H40 O5 C[C@H](CCC....
6 2QD2 - CHD C24 H40 O5 C[C@H](CCC....
7 3W1W - CHD C24 H40 O5 C[C@H](CCC....
8 3HCN - CHD C24 H40 O5 C[C@H](CCC....
9 2QD5 - CHD C24 H40 O5 C[C@H](CCC....
10 3HCP - CHD C24 H40 O5 C[C@H](CCC....
11 2HRE - PP9 C34 H34 N4 O4 Cc1c2cc3/n....
12 3HCO - CHD C24 H40 O5 C[C@H](CCC....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3HCR - CHD C24 H40 O5 C[C@H](CCC....
2 2QD3 - CHD C24 H40 O5 C[C@H](CCC....
3 2QD1 - CHD C24 H40 O5 C[C@H](CCC....
4 1HRK - CHD C24 H40 O5 C[C@H](CCC....
5 2QD4 - CHD C24 H40 O5 C[C@H](CCC....
6 2QD2 - CHD C24 H40 O5 C[C@H](CCC....
7 3W1W - CHD C24 H40 O5 C[C@H](CCC....
8 3HCN - CHD C24 H40 O5 C[C@H](CCC....
9 2QD5 - CHD C24 H40 O5 C[C@H](CCC....
10 3HCP - CHD C24 H40 O5 C[C@H](CCC....
11 2HRE - PP9 C34 H34 N4 O4 Cc1c2cc3/n....
12 3HCO - CHD C24 H40 O5 C[C@H](CCC....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3HCR - CHD C24 H40 O5 C[C@H](CCC....
2 2QD3 - CHD C24 H40 O5 C[C@H](CCC....
3 2QD1 - CHD C24 H40 O5 C[C@H](CCC....
4 1HRK - CHD C24 H40 O5 C[C@H](CCC....
5 2QD4 - CHD C24 H40 O5 C[C@H](CCC....
6 2QD2 - CHD C24 H40 O5 C[C@H](CCC....
7 3W1W - CHD C24 H40 O5 C[C@H](CCC....
8 3HCN - CHD C24 H40 O5 C[C@H](CCC....
9 2QD5 - CHD C24 H40 O5 C[C@H](CCC....
10 3HCP - CHD C24 H40 O5 C[C@H](CCC....
11 2HRE - PP9 C34 H34 N4 O4 Cc1c2cc3/n....
12 3HCO - CHD C24 H40 O5 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CHD; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 CHD 1 1
2 GCH 0.785714 0.714286
3 DXC 0.609195 1
4 JN3 0.6 1
5 4OA 0.478261 0.972222
6 CHO 0.474747 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HCN; Ligand: CHD; Similar sites found with APoc: 72
This union binding pocket(no: 1) in the query (biounit: 3hcn.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 5NNT DPV None
3 5MZI FYK 1.11421
4 2PX6 DH9 1.89873
5 1TV5 N8E 1.94986
6 2AEL SAZ 1.94986
7 4M4Q 21A 2.07469
8 4YUS FMN 2.22841
9 1KI6 AHU 2.41692
10 4TQ3 GPP 2.64026
11 6GKV F2W 2.849
12 4WGF HX2 2.92683
13 5LX9 OLB 2.9316
14 1UUY PPI 2.99401
15 3N75 G4P 3.06407
16 3SDV 911 3.06407
17 5XQL C2E 3.09278
18 1U5R ATP 3.16092
19 6BR8 PGV 3.1746
20 2GTE VA 3.22581
21 2OGA PGU 3.34262
22 6FQZ 6PG 3.34262
23 1XK5 TPG 3.43137
24 2GWH PCI 3.69128
25 6CB2 OLC 3.75427
26 1R6N 434 3.79147
27 4V3I ASP LEU THR ARG PRO 3.89105
28 3CV2 COA 3.89972
29 6FS8 E4Z 3.90244
30 3FS1 MYR 3.91304
31 2V5E SCR 4
32 5EDE 5M6 4.12698
33 3OZV ECN 4.17827
34 4U5I BXP 4.17827
35 2Q8G AZX 4.45682
36 6EZ6 C5Z 4.45682
37 3E70 GDP 4.57317
38 4O1P ANP 4.73538
39 5UNJ RJW 4.89796
40 1SDW IYT 5.09554
41 6AP6 TLF 5.57621
42 3MAN BMA BMA MAN 5.62914
43 3KB6 LAC 5.68862
44 5JNN 6LM 5.78947
45 4PTN PYR 5.8309
46 4MG9 27K 5.88235
47 5V4R MGT 6.17284
48 1N13 AG2 6.19469
49 1HBK COA 6.74157
50 4NTO 1PW 6.76329
51 2W9S TOP 6.8323
52 2GN2 C5P 7.01754
53 2VWA PTY 7.92079
54 3KO0 TFP 7.92079
55 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 8.07799
56 4ONT SIA GAL BGC 8.52713
57 5E65 5N6 GAL 9.03614
58 5C1M OLC 9.45946
59 3IWD M2T 9.67742
60 3O01 DXC 9.74026
61 4EIL FOL 9.7493
62 5W7B MYR 9.92908
63 4K30 NLG 10
64 5EPO TUD 10.687
65 3H0L ADP 11.7021
66 1JGS SAL 12.3188
67 2Y69 CHD 15
68 5ZCO CHD 15.2174
69 5Z84 CHD 15.2174
70 5W97 CHD 15.2174
71 3E3U NVC 15.2284
72 2EA1 GPG 19.1837
Pocket No.: 2; Query (leader) PDB : 3HCN; Ligand: CHD; Similar sites found with APoc: 39
This union binding pocket(no: 2) in the query (biounit: 3hcn.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
1 2OWZ CIT 1.80723
2 5M37 9SZ 2.17391
3 5MBC FMN 2.26629
4 2YFB SIN 2.32558
5 6H8S FSZ 2.32558
6 1GVE CIT 2.44648
7 2IYF ERY 2.50696
8 6AP8 BNY 2.60223
9 6A0S NDP 2.71084
10 5LI9 ACP 2.85714
11 5OSW DIU 3.25901
12 5MOB A8S 3.44828
13 4ZU5 THM 3.47222
14 2OZ5 7XY 3.71622
15 3TL1 JRO 3.77358
16 3GD8 GOL 4.03587
17 4H53 SLB 4.17827
18 3QP8 HL0 4.34783
19 5WIU AQD 4.45682
20 4OCV NDG 4.73538
21 5V3D FCN 4.82759
22 5IJJ I6P 5.20833
23 3KP6 SAL 5.96026
24 5LXM ADP 6.00707
25 5G1X ADP 6.34921
26 6CGN DA 6.68524
27 1JG3 VAL TYR PRO IAS HIS ALA 6.80851
28 3TDC 0EU 7.24234
29 3RMK BML 7.84314
30 6BE0 IHP 8.27815
31 1RZM E4P 8.28402
32 4V2O CLQ 8.53659
33 1UI0 URA 8.78049
34 2WQN ADP 9.35484
35 5E62 Z3Q GAL 5N6 10.0671
36 2Z77 HE7 10.0719
37 5Y02 MXN 10.2804
38 1RDL MMA 12.3894
39 5LWY OLB 26.0504
Pocket No.: 3; Query (leader) PDB : 3HCN; Ligand: CHD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3hcn.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3HCN; Ligand: CHD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3hcn.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
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