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 (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: NBN; Similar ligands found: 113
No: Ligand Similarity coefficient
1 BXO 1.0000
2 PE9 0.9952
3 PUT 0.9919
4 ETX 0.9792
5 5BR 0.9743
6 7CL 0.9737
7 O8Y 0.9586
8 HP6 0.9547
9 BU4 0.9524
10 SLP 0.9512
11 BUB 0.9497
12 PXO 0.9489
13 3CL 0.9454
14 YIV 0.9451
15 ITU 0.9448
16 9A7 0.9444
17 1KA 0.9440
18 3GR 0.9424
19 SSN 0.9412
20 XAP 0.9400
21 LEA 0.9398
22 BUA 0.9394
23 AML 0.9389
24 PG0 0.9366
25 CRD 0.9358
26 FW5 0.9356
27 MTG 0.9350
28 BBU 0.9350
29 0CL 0.9350
30 AOA 0.9346
31 MSF 0.9304
32 CYS 0.9303
33 ABU 0.9289
34 4HA 0.9283
35 SIN 0.9282
36 13D 0.9282
37 1SP 0.9282
38 GOL 0.9280
39 OCT 0.9275
40 C2N 0.9240
41 266 0.9226
42 MLI 0.9205
43 2KT 0.9198
44 FUM 0.9197
45 ISU 0.9189
46 SAR 0.9184
47 SGL 0.9183
48 9A4 0.9149
49 MTD 0.9149
50 4SD 0.9146
51 MLA 0.9134
52 DSS 0.9127
53 A3B 0.9116
54 HSE 0.9116
55 HE2 0.9110
56 GXV 0.9110
57 MAE 0.9109
58 EGD 0.9108
59 AAE 0.9106
60 3PY 0.9106
61 BMD 0.9102
62 ABA 0.9095
63 HX2 0.9092
64 BAL 0.9078
65 KG7 0.9071
66 LER 0.9069
67 VKC 0.9047
68 JZ5 0.9047
69 IVA 0.9042
70 A8C 0.9027
71 9YL 0.9026
72 2HA 0.9016
73 MZW 0.9015
74 MRY 0.9014
75 HSM 0.9012
76 NVA 0.9002
77 3OH 0.9001
78 MLM 0.8998
79 DAV 0.8997
80 3SS 0.8997
81 3BB 0.8985
82 MEU 0.8978
83 OXL 0.8974
84 HCS 0.8973
85 HDA 0.8963
86 DTL 0.8945
87 P2D 0.8944
88 9X7 0.8909
89 C5J 0.8905
90 CEJ 0.8900
91 OHG 0.8890
92 IHG 0.8870
93 NMG 0.8850
94 BP9 0.8829
95 BUQ 0.8827
96 DMG 0.8826
97 PG3 0.8823
98 6NA 0.8803
99 DTU 0.8796
100 4MV 0.8781
101 23W 0.8773
102 SMB 0.8772
103 D2P 0.8763
104 MMU 0.8752
105 SHF 0.8745
106 ORN 0.8724
107 OKG 0.8711
108 HTX 0.8704
109 DCY 0.8655
110 GUA 0.8625
111 OXD 0.8591
112 69O 0.8590
113 BHL 0.8588
Ligand no: 2; Ligand: YIV; Similar ligands found: 102
No: Ligand Similarity coefficient
1 O8Y 0.9893
2 HE2 0.9752
3 BXO 0.9689
4 PUT 0.9687
5 1KA 0.9678
6 HP6 0.9668
7 PE9 0.9659
8 AML 0.9658
9 266 0.9639
10 16D 0.9637
11 4HA 0.9622
12 PG0 0.9583
13 PG3 0.9543
14 ETX 0.9530
15 BUB 0.9520
16 1SP 0.9488
17 ABU 0.9486
18 LEA 0.9484
19 OCT 0.9469
20 SSN 0.9460
21 NBN 0.9451
22 7CL 0.9449
23 HE4 0.9427
24 SIN 0.9408
25 DAV 0.9396
26 SHO 0.9392
27 6NA 0.9387
28 BHL 0.9369
29 BHL BHL 0.9369
30 VKC 0.9349
31 HTX 0.9343
32 FW5 0.9338
33 FUM 0.9327
34 5BR 0.9320
35 SGL 0.9312
36 HCS 0.9306
37 ORN 0.9301
38 A8C 0.9294
39 HSE 0.9286
40 4SD 0.9262
41 3SS 0.9256
42 LER 0.9236
43 GLU 0.9232
44 XAP 0.9226
45 AG2 0.9221
46 DTL 0.9196
47 GUA 0.9173
48 MRY 0.9136
49 NLE 0.9133
50 4MV 0.9133
51 URP 0.9127
52 AE3 0.9127
53 OKG 0.9122
54 IXW 0.9116
55 MET 0.9097
56 HSM 0.9093
57 0VT 0.9069
58 5XA 0.9067
59 98J 0.9067
60 SHF 0.9062
61 HX2 0.9044
62 N6C 0.9033
63 H95 0.9025
64 HPN 0.9016
65 XRG 0.9012
66 GLY GLY 0.9010
67 OEG 0.9009
68 ACA 0.8992
69 KQY 0.8987
70 MHN 0.8973
71 OPE 0.8963
72 GLN 0.8960
73 3CL 0.8941
74 3OL 0.8921
75 BHH 0.8908
76 DAB 0.8906
77 9X6 0.8904
78 LYS 0.8893
79 OC9 0.8889
80 NSD 0.8889
81 49F 0.8870
82 SHV 0.8862
83 URO 0.8856
84 2CO 0.8850
85 GLY ALA 0.8844
86 DPF 0.8836
87 1SH 0.8833
88 6JN 0.8768
89 3OM 0.8767
90 DTU 0.8728
91 OYA 0.8725
92 KMH 0.8723
93 MUC 0.8714
94 S8V 0.8683
95 DTT 0.8667
96 DPJ 0.8662
97 URQ 0.8647
98 TIU 0.8629
99 7BC 0.8615
100 MEV 0.8613
101 3HG 0.8572
102 NF3 0.8551
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2yiv.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2yiv.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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
APoc FAQ
Feedback