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Receptor
PDB id Resolution Class Description Source Keywords
2YIV 1.28 Å EC: 1.2.99.2 NI,FE-CODH WITH N-BUTYLISOCYANATE STATE CARBOXYDOTHERMUS HYDROGENOFORMANS OXIDOREDUCTASE
Ref.: N-BUTYL ISOCYANIDE OXIDATION AT THE [NIFE4S4OH(X)] OF CO DEHYDROGENASE. J.BIOL.INORG.CHEM. V. 17 167 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE X:5004;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
FES X:5001;
Part of Protein;
none;
submit data
175.82 Fe2 S2 S1[Fe...
NBN X:5005;
Valid;
none;
submit data
83.132 C5 H9 N CCCC[...
SF4 X:5000;
Part of Protein;
none;
submit data
351.64 Fe4 S4 [S]12...
WCC X:5002;
Invalid;
none;
submit data
354.488 Fe3 Ni S4 [S]12...
YIV X:5003;
Valid;
none;
submit data
101.147 C5 H11 N O CCCCN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YIV 1.28 Å EC: 1.2.99.2 NI,FE-CODH WITH N-BUTYLISOCYANATE STATE CARBOXYDOTHERMUS HYDROGENOFORMANS OXIDOREDUCTASE
Ref.: N-BUTYL ISOCYANIDE OXIDATION AT THE [NIFE4S4OH(X)] OF CO DEHYDROGENASE. J.BIOL.INORG.CHEM. V. 17 167 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2YIV - NBN C5 H9 N CCCC[N+]#[....
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 2YIV - NBN C5 H9 N CCCC[N+]#[....
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 2YIV - NBN C5 H9 N CCCC[N+]#[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NBN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NBN 1 1
Ligand no: 2; Ligand: YIV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 YIV 1 1
2 HPL 0.592593 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YIV; Ligand: YIV; Similar sites found with APoc: 191
This union binding pocket(no: 1) in the query (biounit: 2yiv.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4QHP 32Q 1.06707
2 5TE1 7A2 1.06707
3 4ZBR NPS 1.20069
4 1LVK MNT BEF 1.21951
5 4ZW3 4S9 1.21951
6 1LLF F23 1.31086
7 2Q1H AS4 1.6
8 5HSA FAS 1.67683
9 3NHT U46 1.68919
10 6CEP OXM 1.79641
11 6CEP NAD 1.79641
12 1LOX RS7 1.82927
13 4O1Z MXM 1.82927
14 2YB9 HA0 1.98171
15 1YMT DR9 2.03252
16 4NVQ SAH 2.13415
17 4NVQ 2OD 2.13415
18 3ETG NDP 2.19561
19 3CGB FAD 2.29167
20 2Z9V PXM 2.29592
21 5TUZ SAM 2.29885
22 5TUZ 7L6 2.29885
23 1V59 FAD 2.30126
24 3W8X FAD 2.35043
25 3BQD DAY 2.35294
26 2H7C COA 2.39852
27 4NKW PLO 2.42915
28 5JCM FAD 2.43902
29 5JCM ISD 2.43902
30 5JCM NAD 2.43902
31 4QJR PIZ 2.44898
32 4COL DTP 2.45776
33 4USQ FAD 2.49307
34 4HBM 0Y7 2.5
35 4DJA FAD 2.50965
36 4DJA DLZ 2.50965
37 3FQ8 PMP 2.57611
38 4BNU 9KQ 2.60223
39 4J6C STR 2.68293
40 2YOO K2B 2.7027
41 2CDC XYS 2.73224
42 2CDC NAP 2.73224
43 2CDC XYP 2.73224
44 3W54 RNB 2.73556
45 4N70 2HX 2.7439
46 2VZZ SCA 2.75229
47 4OGN 2U5 2.85714
48 1VGV UD1 2.86458
49 3T58 FAD 2.89017
50 3RNM FAD 2.89634
51 4YRY FAD 2.89855
52 1MMQ RRS 2.94118
53 2OBD PCW 2.94118
54 5KMS FAD 2.96296
55 1ATL 0QI 2.9703
56 2R0N TGC 3.04569
57 3TDC 0EU 3.04878
58 5VN0 FAD 3.0888
59 3EE4 MYR 3.09598
60 3AXB PRO 3.125
61 4R29 SAM 3.125
62 1YUC EPH 3.13725
63 1QPB TPP 3.19716
64 1QPB PYM 3.19716
65 5YU3 PRO 3.19767
66 5YU3 NAD 3.19767
67 1DJN ADP 3.20122
68 4NKT 2KH 3.22581
69 1FBL HTA 3.24324
70 3QKD HI0 3.31492
71 3LAD FAD 3.35366
72 4RHP PEF 3.40426
73 4R57 ACO 3.40909
74 2EV9 SKM 3.42205
75 2EV9 NAP 3.42205
76 1KUK PCA LYS TRP 3.44828
77 2PX6 DH9 3.48101
78 5N5U 7N8 3.50318
79 2ZXG S23 3.5061
80 1RV1 IMZ 3.52941
81 4QVX 3CQ 3.59281
82 3KDU NKS 3.61011
83 1Q1Y BB2 3.66492
84 2YVJ FAD 3.66972
85 3FG2 FAD 3.71287
86 3ZLR X0B 3.79747
87 4WKI 3PW 3.82979
88 4YKG FAD 3.83877
89 3OKI OKI 3.86266
90 1S17 GNR 3.88889
91 3KLJ FAD 3.8961
92 1GEG GLC 3.90625
93 1EM6 NBG 3.96341
94 4OIV XX9 3.9823
95 4AP3 NAP 4.00729
96 4AP3 FAD 4.00729
97 1U3U NAD 4.01069
98 1U3U BNF 4.01069
99 4TQG NDP 4.02477
100 5VLC HSO 4.03587
101 3M6P BB2 4.14508
102 4U0S ADP 4.26829
103 4M52 FAD 4.29185
104 2A8X FAD 4.31034
105 4YSX EPH 4.48718
106 1YKD CMP 4.52261
107 5K52 OCD 4.5283
108 3D9F N6C 4.56621
109 1RJW ETF 4.57317
110 4JDR FAD 4.57317
111 3P3G UKW 4.66667
112 3P3G 3P3 4.66667
113 2E3N 6CM 4.70588
114 5A4W QCT 4.71698
115 3ZCN ATP 4.7619
116 4FDV 0UK 4.78469
117 5ENZ UDP 4.87805
118 2X24 X24 4.87805
119 5JF2 SF7 4.90196
120 1OJ4 CDM 4.947
121 3E3U NVC 5.07614
122 1WPY BTN 5.10638
123 3UWB BB2 5.19481
124 1UKZ AMP 5.41872
125 2DFV NAD 5.4755
126 4JE7 BB2 5.58376
127 5LXT GTP 5.59441
128 2P1C GG3 5.64103
129 1UJ5 5RP 5.72687
130 4DR9 BB2 5.72917
131 2GJ3 FAD 5.83333
132 1UO5 PIH 5.88235
133 2Q0D ATP 5.94901
134 3G5K BB2 6.01093
135 3WCA FPS 6.0274
136 1Q3A NGH 6.06061
137 5LOF 70R 6.17761
138 1YP0 PEF 6.27615
139 3WV1 WHH 6.43275
140 4JNA FAD 6.47059
141 2EW5 Y12 6.62983
142 1Z83 AP5 6.63265
143 1QM5 PLP 6.70732
144 1CMC SAM 6.73077
145 1PL6 572 6.74157
146 3O3O 2RH 6.75325
147 1HFS L04 6.875
148 3CIP ATP 7.03125
149 5NNS AKR 7.11111
150 1XSE NDP 7.11864
151 4M73 SAH 7.12166
152 4M73 M72 7.12166
153 5OBU ANP 7.3724
154 5L9O GOP 7.46269
155 3KMZ EQO 7.5188
156 5CSD ACD 7.54717
157 2DXU BT5 7.65957
158 1G27 BB1 7.7381
159 3QFA FAD 7.75862
160 1V0C ACO 7.92079
161 1V0C KNC 7.92079
162 1PZO CBT 7.98479
163 5DQW ADP 8.05687
164 4WZV E40 8.125
165 2CNT COA 8.125
166 3WR7 COA 8.23529
167 1WS1 BB2 8.33333
168 6A46 DCM 8.59375
169 4J56 FAD 8.77193
170 1VDC FAD 9.00901
171 2CDN ADP 10.4478
172 5MYD DUP 10.628
173 2RIF AMP 10.6383
174 5MIL DUP 10.8911
175 1ZVX FIN 11.0429
176 3GWT 066 11.0482
177 2J83 BAT 11.0687
178 4UP3 FAD 11.1465
179 5MTE BB2 12.4088
180 2HQM FAD 12.9436
181 2OKL BB2 12.973
182 2WCJ M21 13.4752
183 2A06 SMA 13.6364
184 2OI9 GLN LEU SER PRO PHE PRO PHE ASP LEU 15.9292
185 5KAU RHQ 16.3636
186 3KV8 FAH 16.5468
187 2Y69 CHD 17.1429
188 4WVO 3UZ 17.6796
189 5ZCO CHD 19.1489
190 5Z84 CHD 19.1489
191 3OGN 3OG 29.0323
Pocket No.: 2; Query (leader) PDB : 2YIV; Ligand: YIV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2yiv.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2YIV; Ligand: NBN; Similar sites found with APoc: 48
This union binding pocket(no: 3) in the query (biounit: 2yiv.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1XTP SAI 1.1811
2 1BC5 SAH 1.85874
3 5ZEC NAP 2.04678
4 3HNA SAH 2.09059
5 3SWC SAH 2.10526
6 2RFI SAH 2.10526
7 4NVQ 2OD 2.13415
8 4NVQ SAH 2.13415
9 5T0K SAM 2.13415
10 5JIY SAM 2.18978
11 5VM6 9EG 2.18978
12 2Z6C FMN 2.32558
13 5YF9 NIO 2.35988
14 6A5K SAM 2.65655
15 3DLG GWE 2.72727
16 2NNJ 225 2.94118
17 1ELU CSS 3.07692
18 2GLX NDP 3.31325
19 2R3A SAM 3.33333
20 4KOA NDP 3.6036
21 1OPK MYR 3.65854
22 3FEI CTM 3.74532
23 3ZLR X0B 3.79747
24 4HIA FMN 3.97727
25 1QRP HH0 3.98773
26 2EV1 OLA 4.05405
27 2OO8 RAJ 4.10095
28 1V9A SAH 4.1841
29 4YNM SAM 4.42478
30 4G2R H1L 4.65116
31 1ST0 GTG 4.74777
32 5EYP GDP 5.18293
33 4GYW UDP 5.39419
34 3PCJ INO 6.30252
35 5B48 TDN 6.55738
36 2J9D ADP 6.72269
37 4R38 RBF 7.14286
38 5AM1 I5T 8.19672
39 5FTW SAH 8.20312
40 5B47 TPP 8.22368
41 1R18 SAH 8.37004
42 1R4W GSH 8.40708
43 5IXK 6EW 9.21053
44 4WNP 3RJ 9.40767
45 2PR5 FMN 11.3636
46 2ZL4 ALA ALA ALA ALA 13.2653
47 2QZT PLM 15.3153
48 6GG9 FMN 27.7778
Pocket No.: 4; Query (leader) PDB : 2YIV; Ligand: NBN; 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: 2yiv.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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