Receptor
PDB id Resolution Class Description Source Keywords
2D5Z 1.45 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF T-STATE HUMAN HEMOGLOBIN COMPLEXED WITH THREE L35 MOLECULES HOMO SAPIENS 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
HEM A:142;
B:147;
C:142;
D:147;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
L35 A:1201;
C:1200;
D:1202;
Valid;
Valid;
Valid;
none;
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
2D5Z 1.45 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF T-STATE HUMAN HEMOGLOBIN COMPLEXED WITH THREE L35 MOLECULES HOMO SAPIENS 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 (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 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....
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 2D5Z - 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 : 2D5Z; Ligand: L35; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2d5z.bio1) has 61 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2D5Z; 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: 2d5z.bio1) has 70 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2D5Z; Ligand: L35; Similar sites found: 68
This union binding pocket(no: 3) in the query (biounit: 2d5z.bio1) has 72 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.009793 0.47744 None
2 1ID0 ANP 0.02913 0.43072 None
3 4ZGM 32M 0.02907 0.45202 1.63934
4 1GEG GLC 0.04953 0.4668 2.05479
5 4V3I ASP LEU THR ARG PRO 0.01076 0.47017 2.73973
6 3AQT RCO 0.04558 0.43532 2.73973
7 1A05 IPM 0.04608 0.43283 2.73973
8 1M2Z BOG 0.0099 0.49068 3.42466
9 3P9T TCL 0.02566 0.43736 3.42466
10 2QES ADE 0.03513 0.43704 3.42466
11 5A8E XTK 0.007957 0.43463 3.42466
12 3R9V DXC 0.01209 0.46284 3.5461
13 2RH1 CAU 0.009117 0.44713 4.10959
14 5V4R MGT 0.04364 0.42863 4.10959
15 5CX8 TG6 0.03271 0.44014 4.25532
16 3B6C SDN 0.01782 0.45458 4.79452
17 3GKJ HC3 0.04553 0.40591 4.79452
18 5J32 IPM 0.03036 0.44373 4.96454
19 4YSX E23 0.03499 0.43742 4.96454
20 3G5K BB2 0.02006 0.43273 5.47945
21 1TV5 N8E 0.006508 0.48181 5.67376
22 4RW3 PLM 0.04298 0.45209 5.67376
23 5CX6 CDP 0.04039 0.43543 6.16438
24 2YJD YJD 0.03277 0.42151 6.16438
25 4TV1 36M 0.02102 0.4504 6.84932
26 2BJ4 OHT 0.0436 0.40686 6.84932
27 2YFB SIN 0.04552 0.42142 7.53425
28 3L1N PLM 0.02474 0.44626 7.80142
29 1I0B PEL 0.04392 0.40702 7.80142
30 5CHR 4NC 0.04473 0.43307 8.0292
31 2Q1H AS4 0.03887 0.41197 8.21918
32 3N7S 3N7 0.04224 0.43398 8.33333
33 4DS8 A8S 0.04308 0.41821 8.51064
34 5UC9 MYR 0.04493 0.41722 8.51064
35 5UFS 1TA 0.04405 0.40185 8.51064
36 4JX1 CAH 0.0417 0.42025 8.84956
37 5UGW GSH 0.007953 0.47422 8.90411
38 2AOU CQA 0.047 0.42609 9.21986
39 1Q1Y BB2 0.04771 0.4158 9.42408
40 4O1Z MXM 0.03062 0.41195 9.58904
41 1J78 OLA 0.0367 0.43873 9.92908
42 5EE7 5MV 0.01859 0.45369 10.9589
43 1RL4 BL5 0.01221 0.43101 10.9589
44 4RKK GLC GLC GLC GLC GLC GLC 0.03859 0.42079 10.9589
45 4V2O CLQ 0.04188 0.42898 10.9756
46 2BIF BOG 0.04442 0.40401 11.3475
47 3AJH BL3 0.01617 0.43127 11.6438
48 3G58 988 0.04662 0.42277 11.6438
49 4QVX 3CQ 0.04913 0.40185 11.6438
50 1TMX HGX 0.03499 0.40911 12.766
51 3KU0 ADE 0.04131 0.43067 13.4752
52 3SDV 911 0.03366 0.42399 14.1844
53 5LX9 OLB 0.04618 0.41657 14.3836
54 5LWY OLB 0.04749 0.41591 14.3836
55 1XMY ROL 0.04424 0.42761 15.0685
56 5KBE IPH 0.0136 0.46142 15.7534
57 3HP9 CF1 0.02304 0.45569 16.3121
58 3RET PYR 0.02719 0.42898 18.8119
59 3RET SAL 0.02719 0.42898 18.8119
60 2C9E DGD 0.02907 0.42125 21.9858
61 1XVB 3BR 0.03044 0.4332 22.6027
62 5N1X 8HH 0.00001863 0.4898 24.5763
63 3KO0 TFP 0.04725 0.43433 25.7426
64 4I67 G G G RPC 0.01917 0.44445 26.4368
65 1EYQ NAR 0.04707 0.42605 31.2057
66 2WH8 II2 0.01494 0.44658 31.5068
67 1LNX URI 0.02864 0.44524 35.8025
68 1G5N UAP SGN IDS SGN 0.03977 0.44072 36.3014
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