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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 209 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 175 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 149 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 with APoc: 159
This union binding pocket(no: 1) in the query (biounit: 2d5z.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 5M37 9SZ None
2 2VWA PTY None
3 4RJD TFP None
4 1ID0 ANP None
5 1UO4 PIH None
6 4F4S EFO None
7 4WG0 CHD None
8 4ZGM 32M 1.63934
9 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 1.90476
10 1GEG GLC 2.05479
11 4V3I ASP LEU THR ARG PRO 2.73973
12 3AQT RCO 2.73973
13 4DR9 BB2 2.73973
14 2O1V ADP 2.83688
15 3P0K FAD 2.83688
16 1MID LAP 3.2967
17 1M2Z BOG 3.42466
18 3P9T TCL 3.42466
19 2QES ADE 3.42466
20 5A8E XTK 3.42466
21 5KAU RHQ 3.42466
22 1M2Z DEX 3.42466
23 4P6X HCY 3.42466
24 3R9V DXC 3.5461
25 4MA7 P2Z 3.5461
26 5MTE BB2 3.64964
27 2RH1 CLR 4.10959
28 2RH1 CAU 4.10959
29 1SR7 MOF 4.10959
30 5CX8 TG6 4.25532
31 2OZ5 7XY 4.39189
32 3B6C SDN 4.79452
33 5NM7 GLY 4.79452
34 5AZC PGT 4.96454
35 5WIU AQD 4.96454
36 4YSX E23 4.96454
37 1XZ3 ICF 4.96454
38 3AI3 SOE 4.96454
39 6BR9 6OU 4.96454
40 1YRE COA 4.96454
41 6BR8 6OU 5.47945
42 1E4I NFG 5.47945
43 3G5K BB2 5.47945
44 6BR8 PGV 5.47945
45 6EOP F15 5.47945
46 2HHP FLC 5.67376
47 1R6N 434 5.67376
48 1TV5 N8E 5.67376
49 4WGF HX2 5.67376
50 5O6Y 5YA 5.67376
51 3V49 PK0 5.67376
52 6CB2 OLC 6.16438
53 5CX6 CDP 6.16438
54 1FX8 BOG 6.16438
55 2YJD YJD 6.16438
56 6B2M COA 6.38298
57 1WMA AB3 6.38298
58 1DTL BEP 6.84932
59 3E70 GDP 6.84932
60 4TV1 36M 6.84932
61 4MGB XDH 6.84932
62 2BJ4 OHT 6.84932
63 6C1R EFD 6.84932
64 2WOR 2AN 7
65 1ZED PNP 7.53425
66 5C1M OLC 7.53425
67 3NB0 G6P 7.53425
68 2YFB SIN 7.53425
69 3KDJ A8S 7.53425
70 5TVI MYR 7.6087
71 5TVI O8N 7.6087
72 3CM2 X23 7.69231
73 4REF 3N0 7.80142
74 1I0B PEL 7.80142
75 5CHR 4NC 8.0292
76 2JC9 ADN 8.21918
77 4NTO 1PW 8.21918
78 3W54 RNB 8.21918
79 1WS1 BB2 8.21918
80 2UXI G50 8.21918
81 2Q1H AS4 8.21918
82 5UC9 MYR 8.51064
83 5OSW DIU 8.51064
84 4DS8 A8S 8.51064
85 3GN8 DEX 8.51064
86 5UGW GSH 8.90411
87 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 8.90411
88 5X13 HC4 8.90411
89 2VL8 UDP 8.90411
90 2VL8 CTS 8.90411
91 1GNI OLA 9.21986
92 2OKL BB2 9.21986
93 1Q1Y BB2 9.42408
94 4IA6 EIC 9.58904
95 5V3Y 5V8 9.58904
96 1UBY DMA 9.92908
97 5HCV 60R 9.92908
98 1J78 OLA 9.92908
99 1NF8 BOG 10.274
100 6BMS POV 10.6383
101 4J0M BLD 10.6383
102 5NNT DPV 10.8108
103 5EE7 5MV 10.9589
104 1RL4 BL5 10.9589
105 4RKK GLC GLC GLC GLC GLC GLC 10.9589
106 4U82 FPS 10.9589
107 1NU4 MLA 11.3402
108 3NJQ NJQ 11.3475
109 3O01 DXC 11.6438
110 2BHW NEX 11.6438
111 3AJH BL3 11.6438
112 3SQP 3J8 11.6438
113 5J6A P46 11.6438
114 4QVX 3CQ 11.6438
115 6B21 C9V 12.0567
116 5C9J DAO 12.1212
117 4G86 BNT 12.766
118 4URX FK1 12.766
119 5Z3I ADE 12.766
120 2YLD CMO 13.3858
121 5W7B MYR 13.4752
122 3KU0 ADE 13.4752
123 4JE7 BB2 13.6986
124 3FAL REA 13.6986
125 3SDV 911 14.1844
126 5LX9 OLB 14.3836
127 5LWY OLB 14.3836
128 5FPN KYD 14.3836
129 3X01 AMP 15.6028
130 5KBE IPH 15.7534
131 2DYR TGL 16.4384
132 5W97 CHD 16.4384
133 2DYS TGL 16.4384
134 5ZCO CHD 16.4384
135 5Z84 CHD 16.4384
136 5ZCO TGL 16.4384
137 5ZCO PEK 16.4384
138 5Z84 TGL 16.4384
139 4LIK CIT 17.0213
140 2GWH PCI 17.7305
141 3P5P A3C 17.8082
142 5M36 9SZ 18.4211
143 5TE1 7A2 18.4397
144 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 18.4932
145 3RET SAL 18.8119
146 3RET PYR 18.8119
147 5GQI CTP 21.2329
148 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 21.2329
149 4OIV XX9 21.9178
150 1XVB 3BR 22.6027
151 4OAR 2S0 23.5294
152 3KO0 TFP 25.7426
153 4I67 G G G RPC 26.4368
154 1EYQ NAR 31.2057
155 1LNX URI 35.8025
156 4OGQ 1O2 37.8378
157 4OGQ SQD 37.8378
158 4OGQ 7PH 37.8378
159 4OGQ 2WD 37.8378
Pocket No.: 2; Query (leader) PDB : 2D5Z; Ligand: L35; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 2d5z.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
1 4AP9 1PS 3.5461
2 5V4R MGT 4.10959
3 3GKJ HC3 4.79452
4 4RHP PEF 4.96454
5 2ALG HP6 5.43478
6 2ALG DAO 5.43478
7 5Y02 HBX 6.54206
8 3LE7 ADE 6.84932
9 3L1N PLM 7.80142
10 3GF2 SAL 8.21918
11 3N7S 3N7 8.33333
12 2HFP NSI 8.51064
13 2AOU CQA 9.21986
14 4O1Z MXM 9.58904
15 4V2O CLQ 10.9756
16 3EYK EYK 11.3475
17 4ZBR NPS 11.6438
18 3G58 988 11.6438
19 3W5N RAM 12.0567
20 4DE3 DN8 12.3288
21 1N8V BDD 12.5
22 1TMX HGX 12.766
23 2EV1 OLA 13.6986
24 1XMY ROL 15.0685
25 2Y69 CHD 16.2162
26 3HP9 CF1 16.3121
27 1HBK MYR 17.9775
Pocket No.: 3; Query (leader) PDB : 2D5Z; Ligand: L35; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 2d5z.bio1) has 72 residues
No: Leader PDB Ligand Sequence Similarity
1 1A05 IPM 2.73973
2 5N26 CPT 4.79452
3 5J32 IPM 4.96454
4 4RW3 PLM 5.67376
5 4COL DTP 6.38298
6 3D04 SAK 6.38298
7 2BIF BOG 11.3475
8 2C9E DGD 21.9858
9 5N1X 8HH 24.5763
10 2WH8 II2 31.5068
11 1G5N UAP SGN IDS SGN 36.3014
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