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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: 34
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 ASP 0.521739 0.703704
11 DAS 0.521739 0.703704
12 ASN 0.521739 0.612903
13 CSS 0.52 0.807692
14 DAB 0.5 0.777778
15 HSE 0.5 0.75
16 LEU 0.48 0.692308
17 AS2 0.48 0.692308
18 API 0.48 0.62069
19 NVA 0.48 0.666667
20 CSO 0.48 0.677419
21 HL5 0.448276 0.740741
22 GLU 0.444444 0.642857
23 DGL 0.444444 0.642857
24 GGL 0.444444 0.642857
25 ORN 0.428571 0.740741
26 ALA 0.428571 0.608696
27 DAL 0.428571 0.608696
28 NLE 0.413793 0.62069
29 3GC 0.405405 0.647059
30 UN1 0.4 0.62069
31 MED 0.4 0.666667
32 DLY 0.4 0.714286
33 MET 0.4 0.666667
34 11C 0.4 0.62069
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1HFE; Ligand: CYS; Similar sites found with APoc: 155
This union binding pocket(no: 1) in the query (biounit: 1hfe.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4G31 0WH 2.00669
2 3M2W L8I 2.34114
3 4DV8 0LX 2.6616
4 4UXL 5P8 2.79503
5 1DJL NAP 2.89855
6 5CSS G3P 3.09735
7 3O7J 2AL 3.25203
8 1D4O NAP 3.26087
9 5VCV 1N1 3.53698
10 4GKV NAD 3.57143
11 4Z4P SAH 3.61446
12 3O75 F1X 3.67647
13 5XLY C2E 3.7594
14 2YPI PGA 4.04858
15 3KYF 5GP 5GP 4.06504
16 4ZS4 ATP 4.06504
17 3KO8 NAD 4.06504
18 5H2U 1N1 4.06504
19 2WU6 DKI 4.06504
20 1PZX PLM 4.06504
21 3IQE F42 4.06504
22 3IQE H4M 4.06504
23 4PZ2 NAD 4.06504
24 3LQV ADE 4.34783
25 1AUX AGS 4.50161
26 4XJC TTP 4.51977
27 6FGL UO1 4.7619
28 2BTM PGA 4.7619
29 5Y4R C2E 4.82759
30 2FV5 541 4.87805
31 5N5U AMP 4.87805
32 3SRV S19 4.87805
33 3UIM ANP 4.90798
34 2Q37 3AL 4.97238
35 6ADI 9UO 4.98812
36 4YMZ 13P 5.17928
37 4CMI M4V 5.20833
38 4CM9 YGL 5.20833
39 5EYW PGA 5.22088
40 4Y8D 49J 5.29412
41 5MLJ 9ST 5.35714
42 5MY8 RXZ 5.48303
43 3ZIU LSS 5.65149
44 3C1X CKK 5.69106
45 5W4W 9WG 5.69106
46 1DAR GDP 5.69106
47 4KBA 1QM 5.69106
48 4BI7 PGA 5.69106
49 4IZY 1J2 5.69106
50 5I34 IMP 5.69106
51 5N49 8LW 5.92593
52 5IUW NAD 6.17577
53 2NTK IMP 6.30631
54 1BZY IMU 6.45161
55 4POO SAM 6.5
56 2V0C LEU LMS 6.50407
57 5EJL C2E 6.50407
58 4IDC NDP 6.50407
59 4IDC 1XX 6.50407
60 1IA9 ANP 6.50407
61 5BSH PRO 6.50407
62 5NB7 8NQ 6.52174
63 2ANM CDO 6.61479
64 1D1T NAD 6.70241
65 2CSN CKI 6.73401
66 4UYE 9F9 6.77966
67 3COW 52H 7.31707
68 4PTN PYR 7.31707
69 2CVQ NDP 7.31707
70 5ZTN CUR 7.31707
71 1LLU NAD 7.60234
72 1YQC GLV 7.64706
73 5LJ0 6XX 7.69231
74 6GR0 F8W 8.04598
75 2ZA5 2FF 8.13008
76 1JCM 137 8.13008
77 1DL5 SAH 8.13008
78 2AHR NAP 8.13008
79 2RHQ GAX 8.13008
80 3ALN ANP 8.13008
81 4J75 TYM 8.13008
82 2GJ8 ALF GDP 8.13953
83 2GV8 NDP 8.31354
84 2V7O DRN 8.33333
85 2ZXI FAD 8.55107
86 1LYX PGA 8.87097
87 5AWM ANP 8.94309
88 2F6U CIT 8.94309
89 1PHK ATP 8.94309
90 3HQP FDP 8.94309
91 3GC8 B45 8.94309
92 5FI3 NAP 8.94309
93 2ZV2 609 8.94309
94 4K5S FAD 8.94309
95 6A1G 9OL 8.94309
96 5ML0 P2L 9.09091
97 1T57 FMN 9.2233
98 5FDZ 5X0 9.2437
99 6DF7 G9V 9.58084
100 2Z49 AMG 9.7561
101 2X3F APC 9.7561
102 2VVL FAD 9.7561
103 2VVM FAD 9.7561
104 1CM8 ANP 9.7561
105 4E93 GUI 9.7561
106 3GNI ATP 9.7561
107 2P8O BVA 10.3093
108 5IGL BMF 10.3226
109 1YDK GTX 10.3604
110 2Z3Y F2N 10.5691
111 3PP0 03Q 10.5691
112 4LH7 NMN 10.5691
113 6BVE PGA 10.6122
114 2RIF AMP 11.3475
115 5WRI A3P 11.3821
116 4W6Z 8ID 11.3821
117 4RD0 GDP 11.3821
118 1Q8Y ADE 11.3821
119 5OKT 9XK 11.465
120 5MG2 7M8 11.6788
121 2Y8L AMP 12.1951
122 2Y8L ADP 12.1951
123 5G3U FDA 12.1951
124 4RZ3 ADP 12.1951
125 4H6Q FAD 13.0081
126 2EFE GNH 13.8211
127 5LPB ADP 13.8211
128 1F5N GNP 13.8211
129 5IKH 6BW 13.8211
130 1TMM APC 13.9241
131 1TMM HHR 13.9241
132 4XUB 43D 14.5299
133 2BLE 5GP 14.6341
134 3U1T MLI 14.6341
135 1AL8 FMN 14.6341
136 4OJ8 2TQ 15.0171
137 4RT1 C2E 15.1786
138 2GKS ADP 17.8862
139 4CS9 AMP 17.9894
140 5NUF NAD 18.6992
141 5NUE NAD 18.6992
142 5EKO N17 19.5122
143 4OBW SAM 20.2335
144 4H3Q ANP 20.3252
145 4H3P ANP 20.3252
146 4NFE BEN 21.9512
147 5IM3 DTP 21.9512
148 5UQW GDP 22.7642
149 2RDE C2E 23.5772
150 3KYG 5GP 5GP 23.5772
151 4WB7 ATP 24.3902
152 1M0S CIT 24.3902
153 1WUW TSU 31.1111
154 1TMT DPN PRO ARG 33.3333
155 3VXE DPN PRO ARG 35.2941
Pocket No.: 2; Query (leader) PDB : 1HFE; Ligand: CYS; Similar sites found with APoc: 47
This union binding pocket(no: 2) in the query (biounit: 1hfe.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 2EV1 OLA 4.06504
3 1SW0 PGA 4.83871
4 5YB7 FAD 4.87805
5 2B9F ADP 4.87805
6 2B9H ADP 4.87805
7 4DVE BTN 5.69106
8 4IDT T28 5.69106
9 5Y80 IRE 5.7508
10 1CDO NAD 6.50407
11 1F8F NAD 6.50407
12 4WUJ FMN 6.50407
13 3KP6 SAL 6.62252
14 2GJ3 FAD 6.66667
15 4C5N ACP 7.12589
16 2AJ4 GLA 7.31707
17 1R2Q GNP 8.13008
18 3MJH GTP 8.13008
19 4B74 1LH 8.94309
20 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 8.94309
21 5F3I 5UJ 9.7561
22 5DP2 NAP 10.5263
23 4B7X NAP 10.5691
24 1JPA ANP 10.5691
25 5WRJ A3P 11.3821
26 1Z0K GTP 11.3821
27 1Z0J GTP 11.3821
28 1Q8Y ADP 11.3821
29 4CFU 2WC 11.4504
30 6AM8 TRP 12.1212
31 4Z24 FAD 12.1951
32 3TYZ XHP 12.1951
33 3TYZ PAB 12.1951
34 5LPZ ADP 13.8211
35 4OH4 ANP 13.8211
36 1SQA UI1 15.4472
37 4NST ADP 15.4472
38 5EFQ ADP 15.4472
39 3O5N BR0 16.0714
40 4ZOH MCN 16.6667
41 3TWO NDP 17.0732
42 1TU3 GNP 17.7215
43 2NYA MGD 19.5122
44 1PNO NAP 19.5122
45 4M8X KGQ 23.2323
46 5Z84 TGL 38.8235
47 2DYR TGL 38.8235
Pocket No.: 3; Query (leader) PDB : 1HFE; Ligand: CYS; 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: 1hfe.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1HFE; Ligand: CYS; 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: 1hfe.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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