Receptor
PDB id Resolution Class Description Source Keywords
1HFE 1.6 Å EC: 1.18.99.1 1.6 A RESOLUTION STRUCTURE OF THE FE-ONLY HYDROGENASE FROM DESULFOVIBRIO DESULFURICANS DESULFOVIBRIO VULGARIS SUBSP. VULGARISSTR. HILDENBOROUGH FE-ONLY HYDROGENASE HYDROGENE METABOLISM PERIPLASM HYDROGENASE
Ref.: DESULFOVIBRIO DESULFURICANS IRON HYDROGENASE: THE STRUCTURE SHOWS UNUSUAL COORDINATION TO AN ACTIVE SITE FE BINUCLEAR CENTER. STRUCTURE FOLD.DES. V. 7 13 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMO L:430;
M:430;
Invalid;
Invalid;
none;
none;
submit data
28.01 C O [C-]#...
CYN L:429;
M:429;
Invalid;
Invalid;
none;
none;
submit data
26.017 C N [C-]#...
CYS L:432;
M:433;
Valid;
Valid;
none;
none;
submit data
121.158 C3 H7 N O2 S C([C@...
FE2 L:426;
M:426;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+2...
FE2 CYN CMO L:427;
M:427;
Invalid;
Invalid;
none;
none;
submit data n/a n/a n/a n/a
PDT L:425;
M:425;
Invalid;
Invalid;
none;
none;
submit data
108.226 C3 H8 S2 C(CS)...
SF4 L:422;
L:423;
L:424;
M:422;
M:423;
M:424;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
ZN S:500;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1HFE 1.6 Å EC: 1.18.99.1 1.6 A RESOLUTION STRUCTURE OF THE FE-ONLY HYDROGENASE FROM DESULFOVIBRIO DESULFURICANS DESULFOVIBRIO VULGARIS SUBSP. VULGARISSTR. HILDENBOROUGH FE-ONLY HYDROGENASE HYDROGENE METABOLISM PERIPLASM HYDROGENASE
Ref.: DESULFOVIBRIO DESULFURICANS IRON HYDROGENASE: THE STRUCTURE SHOWS UNUSUAL COORDINATION TO AN ACTIVE SITE FE BINUCLEAR CENTER. STRUCTURE FOLD.DES. V. 7 13 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HFE - CYS C3 H7 N O2 S C([C@@H](C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HFE - CYS C3 H7 N O2 S C([C@@H](C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HFE - CYS C3 H7 N O2 S C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CYS; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 CYS 1 1
2 DCY 1 1
3 DSN 0.65 0.84
4 SER 0.65 0.84
5 HCS 0.608696 0.916667
6 2RA 0.571429 0.807692
7 ABA 0.571429 0.75
8 DBB 0.571429 0.75
9 C2N 0.545455 0.791667
10 DAS 0.521739 0.703704
11 ASP 0.521739 0.703704
12 ASN 0.521739 0.612903
13 CSS 0.52 0.807692
14 HSE 0.5 0.75
15 DAB 0.5 0.777778
16 API 0.48 0.62069
17 AS2 0.48 0.692308
18 LEU 0.48 0.692308
19 CSO 0.48 0.677419
20 NVA 0.48 0.666667
21 GLU 0.444444 0.642857
22 DGL 0.444444 0.642857
23 GGL 0.444444 0.642857
24 DAL 0.428571 0.608696
25 ALA 0.428571 0.608696
26 ORN 0.428571 0.740741
27 NLE 0.413793 0.62069
28 3GC 0.405405 0.647059
29 DLY 0.4 0.714286
30 MED 0.4 0.666667
31 UN1 0.4 0.62069
32 11C 0.4 0.62069
33 MET 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1HFE; Ligand: CYS; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 1hfe.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DV8 0LX 0.04528 0.40459 2.6616
2 5CSS G3P 0.006857 0.41568 3.09735
3 3LQV ADE 0.0166 0.41251 4.34783
4 4XJC TTP 0.01968 0.40908 4.51977
5 5MY8 RXZ 0.02026 0.41881 5.48303
6 5W4W 9WG 0.02546 0.41165 5.69106
7 5I34 IMP 0.0257 0.40203 5.69106
8 5N49 8LW 0.003954 0.40559 5.92593
9 4IDC NDP 0.04924 0.40354 6.50407
10 5G4R LF1 0.006503 0.42088 6.77966
11 4PTN PYR 0.001498 0.44108 7.31707
12 5LXC 7AA 0.0203 0.40446 7.31707
13 1YQC GLV 0.01092 0.40851 7.64706
14 5LJ0 6XX 0.0188 0.42024 7.69231
15 4YLL 4E3 0.01909 0.41702 8.94309
16 2Z49 AMG 0.002652 0.44923 9.7561
17 5IGL BMF 0.005303 0.42007 10.3226
18 5WRI A3P 0.01086 0.42384 11.3821
19 5MG2 7M8 0.005595 0.4285 11.6788
20 5G3U FDA 0.04143 0.40933 12.1951
21 4RZ3 ADP 0.01455 0.40916 12.1951
22 5LPB ADP 0.01766 0.40377 13.8211
23 1TMM HHR 0.02585 0.41586 13.9241
24 1TMM APC 0.0272 0.41586 13.9241
25 3U1T MLI 0.01004 0.40202 14.6341
26 4RT1 C2E 0.01021 0.41813 15.1786
27 4CS9 AMP 0.006068 0.43153 17.9894
28 5EKO N17 0.01586 0.4222 19.5122
29 5UQW GDP 0.03064 0.40037 22.7642
30 2RDE C2E 0.00264 0.44277 23.5772
Pocket No.: 2; Query (leader) PDB : 1HFE; Ligand: CYS; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 1hfe.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01131 0.40073 None
2 5DP2 NAP 0.03004 0.40957 10.5263
3 1JPA ANP 0.008083 0.40327 10.5691
4 5WRJ A3P 0.02477 0.40878 11.3821
5 1SQA UI1 0.02868 0.41591 15.4472
6 5EFQ ADP 0.02208 0.40329 15.4472
7 3O5N BR0 0.00656 0.41086 16.0714
Pocket No.: 3; Query (leader) PDB : 1HFE; Ligand: CYS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1hfe.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1HFE; Ligand: CYS; 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: 1hfe.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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