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Receptor
PDB id Resolution Class Description Source Keywords
4G1V 2.1 Å NON-ENZYME: TRANSPORT X-RAY STRUCTURE OF YEAST FLAVOHEMOGLOBIN SACCHAROMYCES CEREVISIAE THREE DOMAINS: GLOBIN FOLD ANTIPARALLEL BETA-BARREL ALPHA/FOLD RESP. HEM FAD OXIDOREDUCTASE
Ref.: ACTIVE SITE ANALYSIS OF YEAST FLAVOHEMOGLOBIN BASED STRUCTURE WITH A SMALL LIGAND OR ECONAZOLE. FEBS J. V. 279 4565 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:402;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
HEM A:401;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
K A:403;
Part of Protein;
none;
submit data
39.098 K [K+]
NO2 A:404;
Invalid;
none;
submit data
46.005 N O2 N(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G1V 2.1 Å NON-ENZYME: TRANSPORT X-RAY STRUCTURE OF YEAST FLAVOHEMOGLOBIN SACCHAROMYCES CEREVISIAE THREE DOMAINS: GLOBIN FOLD ANTIPARALLEL BETA-BARREL ALPHA/FOLD RESP. HEM FAD OXIDOREDUCTASE
Ref.: ACTIVE SITE ANALYSIS OF YEAST FLAVOHEMOGLOBIN BASED STRUCTURE WITH A SMALL LIGAND OR ECONAZOLE. FEBS J. V. 279 4565 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4G1V - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 4G1V - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3OZW Kd = 10.1 uM KKK C26 H28 Cl2 N4 O4 CC(=O)N1CC....
2 3OZU Kd = 2.6 uM X89 C18 H14 Cl4 N2 O c1cc(c(cc1....
3 3OZV Kd = 1.28 uM ECN C18 H15 Cl3 N2 O c1cc(ccc1C....
4 4G1V - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G1V; Ligand: FAD; Similar sites found with APoc: 127
This union binding pocket(no: 1) in the query (biounit: 4g1v.bio4) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2Z49 AMG 1.50376
2 6GR0 F8W 1.72414
3 3A23 GAL 1.75439
4 5OSW DIU 1.75439
5 5XLS URA 1.75439
6 3BY9 SIN 1.92308
7 6GEH FAD 1.95312
8 6BXL SAM 2.1164
9 2ASF CIT 2.18978
10 4F07 FAD 2.63158
11 2D24 XYS XYS 2.75689
12 2Z9I GLY ALA THR VAL 2.77778
13 1KJ8 GAR 3.06905
14 3ITA AIC 3.125
15 4HMX FMN 3.25581
16 1KQR MNA 3.35196
17 3UEC ALA ARG TPO LYS 3.42466
18 4RM0 FUC NAG GAL 3.48101
19 1TLL FAD 3.50877
20 3FJO FAD 3.50877
21 1F20 FAD 3.50877
22 5FA6 FAD 3.50877
23 5FA6 NAP 3.50877
24 5FA6 FMN 3.50877
25 3B9Q MLI 3.64238
26 4G6I RS3 3.80952
27 1KNM LAT 3.84615
28 2OG2 MLI 3.89972
29 3JUC PCA 3.92157
30 5CKS GAL 3.9886
31 2QTZ FAD 4.01003
32 2QTZ NAP 4.01003
33 4YHB FAD 4.0293
34 2R09 4IP 4.03458
35 1NE7 16G 4.15225
36 4CQK PIO 4.25532
37 1VHZ APR 4.54545
38 2ZQO NGA 4.61538
39 3CB0 FMN 4.62428
40 4KAX 4IP 4.73373
41 6BMN PAP 4.74576
42 1FAO 4IP 4.7619
43 1WK9 TSB 4.79452
44 3QDV NDG 4.8951
45 3QDX CBS 4.8951
46 3E4O SIN 4.91803
47 3GDN MXN 5.01253
48 4CLR FDB 5.20833
49 3JQA DX4 5.20833
50 1OBD AMP 5.22876
51 1RL4 BL5 5.31915
52 1EP2 FAD 5.36398
53 2AWN ADP 5.51181
54 2D3N GLC GLC GLC 5.51378
55 2WD7 VGD 5.59701
56 3FIU POP 5.62249
57 4RHS SIA SIA GAL 5.7377
58 5GXU FAD 5.76441
59 5LB3 ADP 5.76441
60 3A3B FMN 6.31579
61 3A3B RBF 6.31579
62 6CCU PRO HIS ARG VAL 6.45161
63 1XTT U5P 6.48148
64 5O3N 4LU 6.76692
65 2BO4 FLC 6.80101
66 4LO6 SIA GAL 6.84211
67 4YRY NAD 6.88406
68 4YRY FAD 6.88406
69 1FHX 4IP 6.97674
70 1T9M FMN 7.00935
71 5JCA FAD 7.39437
72 1DDG FAD 7.48663
73 2XT3 ADP 7.5188
74 4DQL FAD 7.63359
75 4DQL NAP 7.63359
76 1R1Q ACE ARG GLU PTR VAL ASN VAL 8
77 2QQC AG2 8.03571
78 3K0T BGC 8.39161
79 1KZL CRM 9.13461
80 5YRG BGC GLC 9.15493
81 2VOH CIT 9.55414
82 3I7V B4P 9.70149
83 3QFS FAD 10.5263
84 3QFS NAP 10.5263
85 5O0X FAD 10.9966
86 2I5F 5IP 11.0092
87 1N13 AG2 11.5044
88 1PVC ILE SER GLU VAL 11.7647
89 4NTO 1PW 13.5266
90 3IWD M2T 14.7059
91 2RC5 FAD 15.2866
92 5KK4 44E 16.6667
93 1FND FAD 17.1975
94 1FND A2P 17.1975
95 3VO1 FAD 17.1975
96 1KRH FAD 17.4556
97 1GAW FAD 17.5159
98 1QFY NAP 17.5325
99 1QFY FAD 17.5325
100 3JQQ A2P 17.7215
101 3JQQ FAD 17.7215
102 2XNJ FAD 18.0451
103 2XNJ NAP 18.0451
104 3MHP FAD 18.2432
105 2BSA FAD 19.1419
106 2BSA NAP 19.1419
107 1EWY FAD 19.1419
108 3CRZ FAD 19.4553
109 3CRZ NAP 19.4553
110 1A8P FAD 19.7674
111 2VNI A2P 19.8529
112 2VNI FAD 19.8529
113 4B4D FAD 20.9924
114 2CND FAD 24.4444
115 1SM4 FAD 24.6622
116 4U9U FAD 25.9786
117 4WQM FAD 26.3804
118 5OGX FAD 27.381
119 5YLY FAD 28.4247
120 5VW2 NAP 28.7975
121 5VW2 FDA 28.7975
122 5H5J FAD 29.7735
123 2EIX FAD 30.0412
124 2PIA FMN 32.7103
125 3W2E NAD 39.8524
126 3W2E FAD 39.8524
127 1QX4 FAD 40.146
Pocket No.: 2; Query (leader) PDB : 4G1V; Ligand: FAD; 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: 4g1v.bio4) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4G1V; Ligand: FAD; 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: 4g1v.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4G1V; Ligand: FAD; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 4g1v.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2NZ5 226 2.00501
2 4PO2 ASN ARG LEU LEU LEU THR GLY 2.97872
Pocket No.: 5; Query (leader) PDB : 4G1V; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4g1v.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4G1V; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4g1v.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4G1V; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4g1v.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4G1V; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4g1v.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4G1V; Ligand: FAD; Similar sites found with APoc: 5
This union binding pocket(no: 9) in the query (biounit: 4g1v.bio3) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1FLJ GSH 2.30769
2 3GUZ PAF 2.84091
3 2JHP GUN 3.50877
4 4X7Q 3YR 4.80769
5 6B2W AG2 5.1051
Pocket No.: 10; Query (leader) PDB : 4G1V; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4g1v.bio3) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4G1V; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4g1v.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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