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Receptor
PDB id Resolution Class Description Source Keywords
4IAE 2.05 Å EC: 4.6.1.2 CRYSTAL STRUCTURE OF BAY 60-2770 BOUND TO NOSTOC H-NOX DOMAI NOSTOC SP. ACTIVATION HNOX DOMAIN HEME BINDING NO BINDING LYASE
Ref.: INSIGHTS INTO BAY 60-2770 ACTIVATION AND S-NITROSYLATION-DEPENDENT DESENSITIZATION OF SOLUBL GUANYLYL CYCLASE VIA CRYSTAL STRUCTURES OF HOMOLOGO H-NOX DOMAIN COMPLEXES. BIOCHEMISTRY V. 52 3601 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1DX A:201;
B:201;
Valid;
Valid;
none;
none;
submit data
623.634 C35 H33 F4 N O5 c1cc(...
MLI B:202;
A:202;
A:203;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IAE 2.05 Å EC: 4.6.1.2 CRYSTAL STRUCTURE OF BAY 60-2770 BOUND TO NOSTOC H-NOX DOMAI NOSTOC SP. ACTIVATION HNOX DOMAIN HEME BINDING NO BINDING LYASE
Ref.: INSIGHTS INTO BAY 60-2770 ACTIVATION AND S-NITROSYLATION-DEPENDENT DESENSITIZATION OF SOLUBL GUANYLYL CYCLASE VIA CRYSTAL STRUCTURES OF HOMOLOGO H-NOX DOMAIN COMPLEXES. BIOCHEMISTRY V. 52 3601 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4JQH - 1MF C40 H39 N O6 c1ccc(cc1)....
2 4IAE - 1DX C35 H33 F4 N O5 c1cc(ccc1C....
3 3L6J - Z90 C36 H39 N O5 c1ccc(cc1)....
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 4JQH - 1MF C40 H39 N O6 c1ccc(cc1)....
2 4IAE - 1DX C35 H33 F4 N O5 c1cc(ccc1C....
3 3L6J - Z90 C36 H39 N O5 c1ccc(cc1)....
50% 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 4JQH - 1MF C40 H39 N O6 c1ccc(cc1)....
2 4IAE - 1DX C35 H33 F4 N O5 c1cc(ccc1C....
3 3L6J - Z90 C36 H39 N O5 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1DX; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 1DX 1 1
2 1MF 0.557522 0.88
3 Z90 0.518182 0.843137
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IAE; Ligand: 1DX; Similar sites found with APoc: 130
This union binding pocket(no: 1) in the query (biounit: 4iae.bio3) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 1HBK MYR None
2 3EW2 BTN None
3 1R4W GSH None
4 6EIZ FOH None
5 2XIG CIT None
6 5MWE TCE None
7 2XOC ADE None
8 2BYC FMN None
9 3NNT DQA None
10 5N8V KZZ None
11 3R1V AZB None
12 2HFN FMN 1.30719
13 4DYG MES 1.5873
14 5OSW DIU 1.5873
15 4RJK PYR 2.1164
16 4N14 WR7 2.6455
17 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 2.6455
18 4S1D 41M 2.6455
19 3S6X SIA GAL BGC 2.6455
20 4MRP GSH 2.6455
21 4Q0A 4OA 2.6455
22 2QX0 PH2 3.14465
23 2BCG GER 3.1746
24 6ENO BJ8 3.1746
25 3I0O SMI 3.1746
26 5IM3 DTP 3.1746
27 5KOR GDP 3.1746
28 4DE3 DN8 3.7037
29 4J26 EST 3.7037
30 3OLL EST 3.7037
31 6HDT BTN 3.7594
32 1OW4 2AN 3.87597
33 1RVV INI 3.8961
34 2BP1 FLC 4.16667
35 3KMR EQN 4.2328
36 3R9V DXC 4.2328
37 3A8H TAY 4.2328
38 6CB2 OLC 4.43686
39 3KP6 SAL 4.63576
40 4GV8 DUP 4.73373
41 3U1T MLI 4.7619
42 3W6G FLC 4.7619
43 1Y9Q MED 4.7619
44 1X0P FAD 4.8951
45 1DTL BEP 4.96894
46 4QM9 CYS 5.20231
47 4Z28 BTN 5.22388
48 6BR9 PGV 5.29101
49 4P3H 25G 5.29101
50 1FCZ 156 5.29101
51 1NF8 BOG 5.82011
52 5A5D 5LC 5.82011
53 3WJO IPE 5.82011
54 5AZC PGT 5.82011
55 3QTP 2PG 5.82011
56 1FDJ 13P 5.82011
57 4OKD GLC GLC GLC 5.82011
58 2HKA C3S 6.15385
59 5D1R 56S 6.34921
60 5X3R 7Y3 6.34921
61 2JFN UMA 6.34921
62 2CIX CEJ 6.34921
63 1T0S BML 6.87831
64 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 6.87831
65 4O4Z N2O 7.14286
66 5C1M CLR 7.2
67 1TV5 N8E 7.40741
68 6DIO CIT 7.40741
69 3BEJ MUF 7.40741
70 1BWO LPC 7.77778
71 5YIF 8VR 7.93651
72 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 7.93651
73 5OLK DTP 7.93651
74 5JWC 4W0 7.93651
75 5GOP SUC 7.93651
76 1LT3 GAL BGC 7.93651
77 2ATJ BHO 7.93651
78 3ZQE DXC 8.46561
79 1ZM1 BGC BGC BGC 8.46561
80 2X24 X24 8.46561
81 3M94 M7M 8.46561
82 2BHW NEX 8.46561
83 1UZN NAP 8.46561
84 5I0U DCY 8.46561
85 4DM8 REA 8.46561
86 4REI 3MV 8.60927
87 4OGQ 7PH 8.93855
88 1M2Z BOG 8.99471
89 4KVL PLM 8.99471
90 3OKI OKI 8.99471
91 3HQ9 OXL 8.99471
92 3GXO MQA 9.52381
93 5LX9 OLB 10.0529
94 3TDC 0EU 10.0529
95 6F5W KG1 10.0529
96 6F5U CQN 10.582
97 1O6U PLM 10.582
98 4GGZ BTN 11.3043
99 3NX2 FER 11.3095
100 4TVD BGC 11.6402
101 2HZQ STR 11.6402
102 2WDA L42 11.6402
103 3PTQ NFG 11.6402
104 4MGA 27L 12.6984
105 4TV1 36M 12.6984
106 5DX3 EST 12.6984
107 5WGQ EST 12.6984
108 3UUA 0CZ 12.6984
109 4MGD 27N 12.6984
110 1GNI OLA 12.6984
111 4MGB XDH 12.6984
112 1J1R ADE 13.2275
113 4URS C2E 13.2979
114 1QMG DMV 13.7566
115 3GWN FAD 14.0351
116 5LWY OLB 14.2857
117 3N75 G4P 14.2857
118 3JU6 ARG 14.2857
119 5UNJ RJW 14.2857
120 3N9P OGA 18.75
121 2ZWS PLM 20.1058
122 2WOR 2AN 24
123 1LTT GAL BGC 24.3902
124 1FH8 XYP XIF 26.455
125 2Y69 CHD 32.4324
126 5Z84 CHD 32.8767
127 5ZCO CHD 32.8767
128 2YJD YJD 38.4615
129 3N9O OGA 40
130 2QA8 GEN 46.1538
Pocket No.: 2; Query (leader) PDB : 4IAE; Ligand: 1DX; 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: 4iae.bio3) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4IAE; Ligand: 1DX; 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: 4iae.bio3) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4IAE; Ligand: 1DX; 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: 4iae.bio5) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4IAE; Ligand: 1DX; 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: 4iae.bio5) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4IAE; Ligand: 1DX; 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: 4iae.bio5) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4IAE; Ligand: 1DX; Similar sites found with APoc: 81
This union binding pocket(no: 7) in the query (biounit: 4iae.bio5) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 2GJ5 VD3 None
2 5LXB 7A9 1.0582
3 6DZN AE3 1.5873
4 1FLJ GSH 2.1164
5 3PIJ FRU 2.1164
6 6BU0 IHP 2.29008
7 2IYG FMN 2.41935
8 1YRX FMN 2.47934
9 3GQT UFO 2.6455
10 5GNX BGC 2.6455
11 5LFV SIA GAL NAG 2.6455
12 4J8T DOG 2.91971
13 5N7O 69Y 3.1746
14 3B12 FAH 3.1746
15 5Z3I ADE 3.1746
16 6FWH 5LD 3.1746
17 4UYG 73B 3.18471
18 4J24 EST 3.7037
19 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.7037
20 2Z3U CRR 3.7037
21 1YYE 196 3.7037
22 5Z74 SUC 3.7037
23 4U98 ACP 3.7037
24 5BU3 4W9 3.80435
25 5L2R MLA 4.2328
26 2Q8M AMP 4.2328
27 5OKG XYT 4.2328
28 3CL5 SIO 4.7619
29 1YC4 43P 4.7619
30 3FAL REA 4.7619
31 3JZB 4HY 4.7619
32 4Q9M 2ZW 4.7619
33 4YUS FMN 4.97382
34 6BR8 PGV 5.29101
35 6BR8 6OU 5.29101
36 2LBD REA 5.29101
37 2FKA BEF 5.42636
38 3BKR PLM 5.55556
39 5J32 IPM 5.82011
40 6FX0 E9T 5.82011
41 1XVB 3BR 5.88235
42 4BHL ARG 6.34921
43 5ZQ4 AMP 6.87831
44 3SHZ 5CO 6.87831
45 5ICK FEZ 6.87831
46 6A5Y 9CR 6.87831
47 5WHT SIA GAL GLC 7.24638
48 1A05 IPM 7.93651
49 1OFL NGK GCD 7.93651
50 6FFI D8B 7.93651
51 3KO0 TFP 8.91089
52 4OGQ 1O2 8.93855
53 3BQD DAY 8.99471
54 3CBC DBS 8.99471
55 5V3Y 5V8 8.99471
56 4FLP JQ1 9.2437
57 6FS0 E4W 9.52381
58 5FUI APY 9.84848
59 5UC4 83S 10
60 2AY3 MPP 10.0529
61 3GM5 CIT 10.0629
62 3ZJQ NCA 10.582
63 5HZX 2GE 11.9318
64 4RDZ MYR 12.1693
65 4DOO DAO 12.1693
66 4MG9 27K 12.6984
67 5DXG EST 12.6984
68 4NS0 PIO 12.782
69 4URN NOV 13.2275
70 3NNF AKG 13.7566
71 3X01 AMP 14.8148
72 3UYW TAU 15.3439
73 5AHO TLA 15.873
74 3THR C2F 15.873
75 2JHP GUN 16.4021
76 1PVC ILE SER GLU VAL 17.6471
77 4XCZ T3Q 17.9894
78 5Y02 HBX 19.6262
79 5Y02 MXN 19.6262
80 5MBC FMN 23.2804
81 5W97 CHD 32.8767
Pocket No.: 8; Query (leader) PDB : 4IAE; Ligand: 1DX; 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: 4iae.bio5) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4IAE; Ligand: 1DX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4iae.bio5) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4IAE; Ligand: 1DX; Similar sites found with APoc: 6
This union binding pocket(no: 10) in the query (biounit: 4iae.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 1SZO CAX 3.7037
2 2E22 MAN 7.40741
3 4UHL VFV 7.40741
4 4MA7 P2Z 10.0529
5 3UUD EST 12.6984
6 5WGD EST 38.4615
Pocket No.: 11; Query (leader) PDB : 4IAE; Ligand: 1DX; Similar sites found with APoc: 9
This union binding pocket(no: 11) in the query (biounit: 4iae.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 2WW2 SWA 3.7037
2 1LNX URI 3.7037
3 1HSR BHO 3.7037
4 5IUY BOG 4.2328
5 1N46 PFA 4.7619
6 3G6M CFF 5.29101
7 4PSR FUL 7.93651
8 1UO4 PIH 8.82353
9 4MG7 27H 12.6984
Pocket No.: 12; Query (leader) PDB : 4IAE; Ligand: 1DX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4iae.bio4) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 4IAE; Ligand: 1DX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 4iae.bio4) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 4IAE; Ligand: 1DX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 4iae.bio4) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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