Receptor
PDB id Resolution Class Description Source Keywords
3OZU 2 Å EC: 1.14.12.17 THE CRYSTAL STRUCTURE OF FLAVOHEMOGLOBIN FROM R. EUTROPHUS I WITH MICONAZOLE RALSTONIA EUTROPHA GLOBIN FOLD ANTIPARALLEL BETA-BARREL ALPHA/BETA FOLD HEM-NAD- BINDING DOMAINS LIPID BINDING PROTEIN
Ref.: STRUCTURE OF RALSTONIA EUTROPHA FLAVOHEMOGLOBIN IN WITH THREE ANTIBIOTIC AZOLE COMPOUNDS. BIOCHEMISTRY V. 50 1255 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:405;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
HEM A:404;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PO4 A:406;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
X89 A:411;
Valid;
none;
Kd = 2.6 uM
416.129 C18 H14 Cl4 N2 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OZV 2.4 Å EC: 1.14.12.17 THE CRYSTAL STRUCTURE OF FLAVOHEMOGLOBIN FROM R. EUTROPHUS I WITH ECONAZOLE RALSTONIA EUTROPHA GLOBIN FOLD ANTIPARALLEL BETA-BARREL ALPHA/BETA FOLD HEM-NAD- BINDING DOMAINS LIPID BINDING PROTEIN
Ref.: STRUCTURE OF RALSTONIA EUTROPHA FLAVOHEMOGLOBIN IN WITH THREE ANTIBIOTIC AZOLE COMPOUNDS. BIOCHEMISTRY V. 50 1255 2011
Members (3)
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....
70% Homology Family (3)
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....
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: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Ligand no: 2; Ligand: X89; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 X89 1 1
2 ECL 0.701493 0.97619
3 ECN 0.701493 0.97619
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OZV; Ligand: FAD; Similar sites found: 109
This union binding pocket(no: 1) in the query (biounit: 3ozv.bio2) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KZL CRM 0.0005829 0.5057 1.44231
2 4E03 ADP 0.048 0.40141 1.45631
3 3E4O SIN 0.02185 0.43302 1.63934
4 3LJU IP9 0.03744 0.41255 1.81347
5 2XOC ADP 0.01318 0.41647 1.91571
6 2WQN ADP 0.02751 0.41404 1.93548
7 1D8C GLV 0.01335 0.43629 1.98511
8 1P7T PYR 0.01901 0.42944 1.98511
9 3S7D SAH 0.01392 0.42565 1.98511
10 3WXL ADP 0.04919 0.41257 1.98511
11 3TG5 SAH 0.03207 0.40415 1.98511
12 1OBD AMP 0.03685 0.41455 2.28758
13 2R09 4IP 0.01626 0.43821 2.30548
14 2R0D 4IP 0.04185 0.41148 2.30548
15 4WGF HX2 0.01684 0.43769 2.43902
16 1YFS ALA 0.04531 0.41197 2.48139
17 5NE2 DGL 0.04796 0.41477 2.51799
18 1KQR MNA 0.01175 0.42943 2.7933
19 1T9M FMN 0.01609 0.41577 2.80374
20 4N14 WR7 0.0272 0.41208 2.86624
21 3HYW DCQ 0.04749 0.40958 3.22581
22 1NE7 16G 0.02387 0.42894 3.46021
23 1EJE FMN 0.005806 0.43365 3.64583
24 4LO6 SIA GAL 0.001154 0.50113 3.97022
25 3S6X SIA GAL BGC 0.02405 0.43184 4
26 3CB0 FMN 0.0211 0.42002 4.04624
27 1FLM FMN 0.01078 0.42092 4.09836
28 4HMX FMN 0.03353 0.40629 4.18605
29 2WBV SIA 0.01928 0.44363 4.2328
30 4CQK PIO 0.02376 0.43066 4.25532
31 3I7V B4P 0.01201 0.45806 4.47761
32 1FHX 4IP 0.04608 0.40566 4.65116
33 3A3B FMN 0.001281 0.49324 4.73684
34 3A3B RBF 0.001618 0.4878 4.73684
35 3UEC ALA ARG TPO LYS 0.03613 0.42296 4.79452
36 1WK9 TSB 0.03862 0.40636 4.79452
37 1FMB HYB 0.03348 0.4096 4.80769
38 3MYZ TFX 0.01442 0.43757 5
39 2IOR ADP 0.04421 0.41396 5.10638
40 4KAX 4IP 0.02842 0.42472 5.32544
41 3QDV NDG 0.01676 0.43891 5.59441
42 3QDX CBS 0.02116 0.43167 5.59441
43 3QDY CBS 0.02565 0.42629 5.59441
44 2HHP FLC 0.0122 0.45157 5.95534
45 4GA6 AMP 0.01831 0.41304 5.95534
46 3BY9 SIN 0.006361 0.46072 6.15385
47 1R6B ADP 0.02027 0.42092 6.20347
48 3QFS NAP 0.0007239 0.42081 6.20347
49 3AJ4 SEP 0.01595 0.42368 6.25
50 3FJO FAD 0.000005328 0.58338 6.45161
51 5FA6 FAD 0.000698 0.43114 6.45161
52 5FA6 FMN 0.000698 0.43114 6.45161
53 5FA6 NAP 0.0007284 0.43114 6.45161
54 5E6O TRP GLU GLU LEU 0.02911 0.42009 7.62712
55 1HBK MYR 0.03361 0.42582 7.86517
56 3FIU POP 0.03041 0.42239 8.43373
57 2EB5 OXL 0.04807 0.41612 8.61423
58 1EWY FAD 0.00000009912 0.68397 8.91089
59 2BSA FAD 0.00001657 0.44011 8.91089
60 2BSA NAP 0.00001786 0.43562 8.91089
61 4DQL FAD 0.00000268 0.56186 10.1781
62 4DQL NAP 0.0001393 0.446 10.1781
63 1J6W MET 0.03848 0.41713 10.2857
64 1NU4 MLA 0.01912 0.41132 10.3093
65 3ZW2 NAG GAL FUC 0.02269 0.42206 10.3448
66 1N13 AG2 0.035 0.42109 11.5044
67 4F07 FAD 0.0115 0.41651 12.1053
68 1GAW FAD 0.00000005134 0.6983 12.4204
69 1FND FAD 0.000008039 0.50341 12.4204
70 1FND A2P 0.000008039 0.44622 12.4204
71 1QFY NAP 0.00003296 0.47413 12.6623
72 1QFY FAD 0.00003296 0.43404 12.6623
73 3VO1 FAD 0.00000006284 0.6848 12.7389
74 1SM4 FAD 0.00000006323 0.68466 13.1757
75 3JQQ A2P 0.00002622 0.48426 13.6076
76 3JQQ FAD 0.00001118 0.48141 13.6076
77 2QTZ FAD 0.0000005229 0.63189 13.6476
78 2QTZ NAP 0.0001098 0.45809 13.6476
79 5VW2 NAP 0.00007502 0.4474 14.2405
80 5VW2 FDA 0.00007502 0.4474 14.2405
81 5H5J FAD 0.0000001813 0.42903 14.5631
82 1DDG FAD 0.000006072 0.56249 14.6402
83 1PVC ILE SER GLU VAL 0.01479 0.43818 14.7059
84 1TLL FAD 0.00000007116 0.65762 14.8883
85 1F20 FAD 0.0000001292 0.64564 15.6322
86 5GXU FAD 0.000001923 0.44086 16.3772
87 1EP2 FAD 0.0004731 0.46881 16.7203
88 1UNQ 4IP 0.01137 0.44918 17.6
89 2CND FAD 0.000003713 0.57815 18.8889
90 5O0X FAD 0.0000001752 0.69037 19.244
91 2RC5 FAD 0.00000004501 0.66683 20.3822
92 2VNI FAD 0.00004423 0.46649 20.5882
93 2VNI A2P 0.00004423 0.46649 20.5882
94 2GKL PD2 0.03304 0.4099 21.1454
95 1A8P FAD 0.000001895 0.59167 25.969
96 1QX4 FAD 0.0005516 0.43492 27.0073
97 3W2E NAD 0.00006974 0.43541 27.6753
98 3W2E FAD 0.00006974 0.43541 27.6753
99 1KRH FAD 0.0000001121 0.64849 29.5858
100 3MHP FAD 0.0000001199 0.65472 30.7692
101 4U9U FAD 0.00000007004 0.6505 31.3167
102 2PIA FMN 0.00000003082 0.67444 33.3333
103 4WQM FAD 0.000000002604 0.48852 34.3558
104 4B4D FAD 0.0000004189 0.61523 36.6412
105 2XNJ FAD 0.000004461 0.54251 39.8496
106 2XNJ NAP 0.00005239 0.45267 39.8496
107 2EIX FAD 0.00005112 0.49451 40.7407
108 3CRZ FAD 0.0000002196 0.62797 40.856
109 3CRZ NAP 0.00003243 0.47439 40.856
Pocket No.: 2; Query (leader) PDB : 3OZV; Ligand: ECN; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 3ozv.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3K8L CEY 0.0234 0.41445 1.98511
2 3B9Z CO2 0.01297 0.43659 2.31959
3 5FQK 6NT 0.01273 0.41332 2.60223
4 3C3D FO1 0.01706 0.41527 3.21543
5 4OB1 BUB 0.02141 0.40331 3.44828
6 3W9F I3P 0.0178 0.40719 3.46154
7 3HCN CHD 0.0212 0.41887 4.17827
8 5ECP MET 0.03083 0.40557 4.4843
9 4OB0 PBC 0.02077 0.40399 4.7619
10 4ZW3 4S9 0.01137 0.42118 6.20347
11 1HBK COA 0.01323 0.43001 7.86517
Pocket No.: 3; Query (leader) PDB : 3OZV; Ligand: FAD; 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: 3ozv.bio3) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3OZV; Ligand: FAD; Similar sites found: 11
This union binding pocket(no: 4) in the query (biounit: 3ozv.bio3) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HZX 2GE 0.03685 0.41472 2.27273
2 4RHS SIA SIA GAL 0.04566 0.40726 3.27869
3 4OB1 BUB 0.04221 0.4182 3.44828
4 2P3I MNA 0.04857 0.40271 3.72671
5 1SQL GUN 0.03656 0.42376 4.10959
6 1W1A NDG 0.0478 0.41513 4.66926
7 4OB0 PBC 0.04708 0.41515 4.7619
8 4BLW AMP 0.03698 0.42433 5.19031
9 1LT3 GAL BGC 0.03211 0.41014 5.41667
10 1VHZ APR 0.0337 0.42918 5.55556
11 1LTT GAL BGC 0.0295 0.40733 17.0732
Pocket No.: 5; Query (leader) PDB : 3OZV; Ligand: ECN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3ozv.bio3) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3OZV; Ligand: ECN; Similar sites found: 82
This union binding pocket(no: 6) in the query (biounit: 3ozv.bio3) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4A3U NCA 0.02767 0.40251 1.39665
2 1KZL CRM 0.0007046 0.50536 1.44231
3 3E4O SIN 0.03043 0.42834 1.63934
4 3LJU IP9 0.0366 0.42315 1.81347
5 2XOC ADP 0.02413 0.42812 1.91571
6 3S7D SAH 0.04868 0.40105 1.98511
7 5HZX 2GE 0.04091 0.41153 2.27273
8 2R09 4IP 0.02462 0.43141 2.30548
9 2R0D 4IP 0.03571 0.4223 2.30548
10 1YFS ALA 0.04989 0.40556 2.48139
11 4WCX MET 0.04938 0.40395 2.5
12 1KQR MNA 0.01757 0.41938 2.7933
13 1T9M FMN 0.01579 0.41947 2.80374
14 1NE7 16G 0.03671 0.42163 3.46021
15 1EJE FMN 0.006129 0.43606 3.64583
16 2P3I MNA 0.04735 0.40271 3.72671
17 4LO6 SIA GAL 0.002966 0.45883 3.97022
18 3CB0 FMN 0.0292 0.41587 4.04624
19 1FLM FMN 0.01937 0.4121 4.09836
20 4HMX FMN 0.03429 0.40893 4.18605
21 2WBV SIA 0.03952 0.40787 4.2328
22 4CQK PIO 0.02543 0.43227 4.25532
23 1FHX 4IP 0.02076 0.43556 4.65116
24 3A3B FMN 0.002081 0.48567 4.73684
25 3A3B RBF 0.00266 0.47989 4.73684
26 3UEC ALA ARG TPO LYS 0.03044 0.43272 4.79452
27 4KAX 4IP 0.04881 0.41461 5.32544
28 3HW5 AMP 0.0251 0.43357 5.36398
29 1LT3 GAL BGC 0.03127 0.41014 5.41667
30 4Q3F TLA 0.04327 0.41197 5.98291
31 3BY9 SIN 0.009137 0.45995 6.15385
32 3QFS NAP 0.00227 0.40706 6.20347
33 3FJO FAD 0.00001829 0.56239 6.45161
34 5E6O TRP GLU GLU LEU 0.03433 0.41933 7.62712
35 3FIU POP 0.04604 0.41599 8.43373
36 1EWY FAD 0.0000001706 0.67795 8.91089
37 2BSA FAD 0.0002581 0.41363 8.91089
38 2BSA NAP 0.0002764 0.40952 8.91089
39 4DQL FAD 0.00001246 0.53799 10.1781
40 4DQL NAP 0.0007721 0.42379 10.1781
41 1N13 AG2 0.04799 0.41647 11.5044
42 4F07 FAD 0.0118 0.41936 12.1053
43 1GAW FAD 0.0000001645 0.67874 12.4204
44 1FND FAD 0.00003826 0.48276 12.4204
45 1FND A2P 0.00003826 0.40921 12.4204
46 1QFY NAP 0.0001123 0.45924 12.6623
47 1QFY FAD 0.0001123 0.40166 12.6623
48 3VO1 FAD 0.0000001701 0.66935 12.7389
49 1SM4 FAD 0.0000002615 0.66009 13.1757
50 3JQQ A2P 0.00006356 0.47444 13.6076
51 3JQQ FAD 0.0000433 0.46559 13.6076
52 2QTZ FAD 0.000004156 0.59368 13.6476
53 2QTZ NAP 0.0007542 0.43131 13.6476
54 5VW2 NAP 0.0002296 0.43523 14.2405
55 5VW2 FDA 0.0002296 0.43523 14.2405
56 5H5J FAD 0.0000002243 0.40532 14.5631
57 1DDG FAD 0.00002232 0.54156 14.6402
58 1PVC ILE SER GLU VAL 0.00897 0.46549 14.7059
59 1TLL FAD 0.000001729 0.59881 14.8883
60 1F20 FAD 0.000002203 0.59388 15.6322
61 5GXU FAD 0.000007303 0.4077 16.3772
62 1EP2 FAD 0.002998 0.43733 16.7203
63 1LTT GAL BGC 0.02873 0.40733 17.0732
64 2CND FAD 0.000009007 0.56528 18.8889
65 1FAO 4IP 0.02314 0.43292 19.0476
66 5O0X FAD 0.000005361 0.61752 19.244
67 2RC5 FAD 0.0000002644 0.63695 20.3822
68 2VNI A2P 0.000522 0.43226 20.5882
69 2VNI FAD 0.000522 0.43226 20.5882
70 1A8P FAD 0.00002837 0.54197 25.969
71 1QX4 FAD 0.002352 0.41515 27.0073
72 1KRH FAD 0.000004516 0.57931 29.5858
73 3MHP FAD 0.0000004361 0.63386 30.7692
74 4U9U FAD 0.000000281 0.62879 31.3167
75 2PIA FMN 0.000007667 0.56855 33.3333
76 4WQM FAD 0.0000001185 0.42842 34.3558
77 4B4D FAD 0.000004139 0.57516 36.6412
78 2XNJ FAD 0.00004442 0.50557 39.8496
79 2XNJ NAP 0.000728 0.41806 39.8496
80 2EIX FAD 0.0001268 0.48273 40.7407
81 3CRZ FAD 0.000003536 0.5783 40.856
82 3CRZ NAP 0.0004902 0.43573 40.856
Pocket No.: 7; Query (leader) PDB : 3OZV; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3ozv.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3OZV; Ligand: ECN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3ozv.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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