Receptor
PDB id Resolution Class Description Source Keywords
2D5X 1.45 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF CARBONMONOXY HORSE HEMOGLOBIN COMPLEXED WITH L35 EQUUS CABALLUS HEMOGLOBIN L35 ALLOSTERIC EFFECTOR CRYSTAL STRUCTURE OXYGEN STORAGE/TRANSPORT COMPLEX
Ref.: R-STATE HAEMOGLOBIN WITH LOW OXYGEN AFFINITY: CRYSTAL STRUCTURES OF DEOXY HUMAN AND CARBONMONOXY HORSE HAEMOGLOBIN BOUND TO THE EFFECTOR MOLECULE L35 J.MOL.BIOL. V. 356 790 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMO A:1143;
B:1148;
Invalid;
Invalid;
none;
none;
submit data
28.01 C O [C-]#...
HEM A:142;
B:147;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
L35 A:1200;
B:1201;
Valid;
Valid;
none;
none;
submit data
383.226 C17 H16 Cl2 N2 O4 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2D5X 1.45 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF CARBONMONOXY HORSE HEMOGLOBIN COMPLEXED WITH L35 EQUUS CABALLUS HEMOGLOBIN L35 ALLOSTERIC EFFECTOR CRYSTAL STRUCTURE OXYGEN STORAGE/TRANSPORT COMPLEX
Ref.: R-STATE HAEMOGLOBIN WITH LOW OXYGEN AFFINITY: CRYSTAL STRUCTURES OF DEOXY HUMAN AND CARBONMONOXY HORSE HAEMOGLOBIN BOUND TO THE EFFECTOR MOLECULE L35 J.MOL.BIOL. V. 356 790 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 2D5X - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4NI1 - 2JX C10 H9 N3 O2 S c1ccc2c(c1....
2 2D60 - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
3 1G9V - RQ3 C20 H23 N O4 Cc1cc(cc(c....
4 5KDQ - KOH C12 H11 Cl N2 O3 c1cc(c(cc1....
5 3WHM - O4B C12 H24 O6 C1COCCOCCO....
6 4NI0 - 2P3 C10 H9 N3 O2 S c1ccc2c(c1....
7 4M4B - NOE C2 H5 N O CCN=O
8 5E6E - MBN C7 H8 Cc1ccccc1
9 2D5Z - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
10 5E29 - 5JN C22 H26 N2 O7 Cc1cc(cc(c....
11 2D5X - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 2D5X - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: L35; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 L35 1 1
2 6X1 0.411765 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2D5X; Ligand: L35; Similar sites found: 114
This union binding pocket(no: 1) in the query (biounit: 2d5x.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JGS SAL 0.0005805 0.49365 None
2 2VKL MLT 0.006261 0.43033 None
3 1BTN I3P 0.01438 0.42281 None
4 1H8G CHT 0.02088 0.41253 None
5 1UO5 PIH 0.02786 0.40594 None
6 1T8U UAP SGN IDS SGN 0.03594 0.40446 2.12766
7 1T8U A3P 0.01339 0.40254 2.12766
8 3IO3 ADP 0.00823 0.40984 2.73973
9 4DL8 UMP AF3 PO4 0.006423 0.41633 2.83688
10 2CKM AA7 0.01637 0.4233 3.42466
11 3PNL ADP 0.0181 0.40014 3.42466
12 3QDW A2G 0.002339 0.44209 3.4965
13 2ZWS PLM 0.0002351 0.51406 3.5461
14 1TDF FAD 0.008847 0.44032 3.5461
15 1TDF NAP 0.01881 0.43858 3.5461
16 1B74 DGN 0.01177 0.40194 4.10959
17 3UEC ALA ARG TPO LYS 0.003472 0.41863 4.25532
18 3QQA TCH 0.007518 0.41685 4.25532
19 2BZ1 TAU 0.03169 0.40299 4.25532
20 2F01 BTQ 0.01276 0.44404 4.72441
21 2F01 BTN 0.01378 0.44239 4.72441
22 3FS8 ACO 0.04422 0.42476 4.79452
23 4EXO PYR 0.006342 0.4141 4.79452
24 1XE7 GUN 0.002349 0.44201 4.96454
25 4KCF AKM 0.01004 0.41295 4.96454
26 4KCF FMN 0.03927 0.40171 4.96454
27 1Y1A GSH 0.0249 0.41008 5.47945
28 2HGS ADP 0.00435 0.42723 5.67376
29 3ZPG 5GP 0.009422 0.4135 5.67376
30 2Q8H TF4 0.004813 0.42729 6.16438
31 2B7N NTM 0.002815 0.40949 6.16438
32 2XBP ATP 0.03608 0.41071 6.19469
33 2NLI LAC 0.02856 0.42366 6.38298
34 1H16 PYR 0.003975 0.42327 6.38298
35 1UWZ THU 0.008529 0.40521 6.61765
36 3S9K CIT 0.0009205 0.48947 6.84932
37 3ZY6 GFB 0.006251 0.41864 6.84932
38 3IHB TRS 0.000817 0.50244 7.0922
39 1SOW NAD 0.004576 0.43938 7.0922
40 2GDZ NAD 0.004922 0.43538 7.0922
41 2XK9 XK9 0.0122 0.42225 7.0922
42 1XHL NDP 0.01837 0.41186 7.0922
43 3IHB GLU 0.005101 0.41139 7.0922
44 2QCX PF1 0.002869 0.40916 7.0922
45 5E7G XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.01197 0.40472 7.0922
46 4A6F SEP 0.01677 0.40908 7.5
47 1L1Q 9DA 0.002362 0.43507 7.53425
48 1R37 NAD 0.02912 0.40481 7.53425
49 3AHC TPP 0.0006439 0.47518 7.80142
50 1GSA GSH 0.0113 0.43088 7.80142
51 1GSA ADP 0.003991 0.42886 7.80142
52 4ARF IP8 GLY PRO ALA 0.009003 0.40421 7.80142
53 1NU4 MLA 0.005434 0.43338 8.21918
54 4IS0 1R4 0.008267 0.41505 8.21918
55 1XX4 BAM 0.009475 0.41338 8.21918
56 2PT9 2MH 0.001702 0.46147 8.51064
57 3O2K DST 0.00242 0.40169 8.51064
58 3GF2 SAL 0.005669 0.4163 8.90411
59 2HGZ PBF 0.01451 0.40742 8.90411
60 5YAS FAC 0.005942 0.4049 8.90411
61 3KJI ADP 0.008881 0.40446 8.90411
62 1RYI GOA 0.002616 0.46723 9.21986
63 1E7S NAP 0.005233 0.43673 9.21986
64 2YVF NAD 0.0208 0.43172 9.21986
65 2YVF FAD 0.02377 0.42823 9.21986
66 4TMK T5A 0.02421 0.40635 9.21986
67 2VMD MBG 0.01479 0.40421 9.21986
68 2Q97 ATP 0.001222 0.45127 9.30233
69 1Y13 BIO 0.0009596 0.40025 9.58904
70 1YS4 NAP 0.004752 0.42556 9.92908
71 1B8U OAA 0.01623 0.41432 9.92908
72 1NZY BCA 0.02198 0.40347 9.92908
73 3MBG FAD 0.01875 0.4039 10.0719
74 3ACC 5GP 0.00172 0.4243 10.274
75 1NF8 BOG 0.003065 0.42098 10.274
76 1R27 MGD 0.03308 0.40425 10.274
77 1Z42 HBA 0.005481 0.4433 10.6383
78 1Z44 NPO 0.01835 0.41547 10.6383
79 4PO2 ASN ARG LEU LEU LEU THR GLY 0.008517 0.41449 10.6383
80 3P0K FAD 0.00657 0.41941 10.9589
81 1H8P PC 0.007321 0.41869 11.0092
82 2OKK ABU 0.002954 0.4291 11.3475
83 3Q9T FAY 0.01638 0.42048 11.3475
84 2YD6 FLC 0.011 0.41581 11.6438
85 4JCA CIT 0.01596 0.41015 11.6438
86 4DXJ 0M9 0.00721 0.40142 11.6438
87 3U5S FAD 0.002732 0.43424 11.9048
88 4O8A 2OP 0.001245 0.45501 12.0567
89 4K7O EKZ 0.001079 0.44059 12.0567
90 2C4I BTN 0.01116 0.40026 12.0567
91 1IYE PGU 0.01561 0.41392 12.3288
92 2Q1A 2KT 0.003306 0.41286 12.3288
93 1TO9 HMH 0.001476 0.41224 12.3288
94 1B9I PXG 0.01356 0.40721 12.3288
95 4IOK ADP 0.02133 0.40275 13.0137
96 2V5E SCR 0.001511 0.46087 13.4752
97 3MAG 3MA 0.01973 0.40555 13.4752
98 9LDT OXM 0.02013 0.40512 14.1844
99 2PTZ PAH 0.01036 0.40162 15.6028
100 3TKA CTN 0.0001893 0.53438 17.0213
101 3SQG COM 0.02176 0.40343 17.0213
102 1FIQ SAL 0.002487 0.45142 17.7305
103 1FIQ MTE 0.003091 0.44449 17.7305
104 1FIQ FAD 0.01051 0.42523 17.7305
105 3OZG SSI 0.004659 0.41632 17.8082
106 3CEV ARG 0.0007552 0.40948 19.1781
107 3ZLM ANP 0.007655 0.41119 19.863
108 3I7S PYR 0.001633 0.44071 21.2329
109 1WUR 8DG 0.01814 0.40009 21.9178
110 1RZM E4P 0.008005 0.4029 24.1135
111 4GYW UDP 0.02889 0.40282 24.8227
112 4R33 TRP 0.03195 0.40294 27.3973
113 4R33 SAH 0.03195 0.40294 27.3973
114 3ZGE ASP 0.005678 0.41627 30.137
Pocket No.: 2; Query (leader) PDB : 2D5X; Ligand: L35; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2d5x.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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