Receptor
PDB id Resolution Class Description Source Keywords
1RYO 1.2 Å NON-ENZYME: TRANSPORT HUMAN SERUM TRANSFERRIN, N-LOBE BOUND WITH OXALATE HOMO SAPIENS IRON TRANSPORT METAL TRANSPORT
Ref.: THE OXALATE EFFECT ON RELEASE OF IRON FROM HUMAN SERUM TRANSFERRIN EXPLAINED. J.MOL.BIOL. V. 339 217 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:329;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
OXL A:328;
Valid;
none;
submit data
88.019 C2 O4 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RYO 1.2 Å NON-ENZYME: TRANSPORT HUMAN SERUM TRANSFERRIN, N-LOBE BOUND WITH OXALATE HOMO SAPIENS IRON TRANSPORT METAL TRANSPORT
Ref.: THE OXALATE EFFECT ON RELEASE OF IRON FROM HUMAN SERUM TRANSFERRIN EXPLAINED. J.MOL.BIOL. V. 339 217 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1RYO - OXL C2 O4 C(=O)(C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1RYO - OXL C2 O4 C(=O)(C(=O....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 1RYO - OXL C2 O4 C(=O)(C(=O....
2 3IB2 Kd = 480 uM IBP C13 H18 O2 CC(C)Cc1cc....
3 3IB1 Kd = 260 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
4 3KJ7 - CTR C18 H32 O16 C([C@@H]1[....
5 3IAZ Kd = 330 uM AIN C9 H8 O4 CC(=O)Oc1c....
6 3K0V - DXI C18 H32 O16 C([C@@H]1[....
7 3IB0 - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
8 1IQ7 - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OXL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OXL 1 1
2 MLI 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RYO; Ligand: OXL; Similar sites found: 113
This union binding pocket(no: 1) in the query (biounit: 1ryo.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XOD FMN 0.01874 0.41873 None
2 1V1A KDG 0.00448 0.42185 1.2945
3 4ZGS NAD 0.007397 0.44662 1.52905
4 5A04 BGC 0.03952 0.40404 1.52905
5 5A04 NDP 0.03547 0.40404 1.52905
6 1FC4 AKB PLP 0.006858 0.42638 1.83486
7 4MSG 2C6 0.03072 0.40699 1.84332
8 4J1Q NDP 0.005192 0.45 2.14067
9 1TLL FMN 0.02606 0.41902 2.14067
10 1X38 IDD 0.01166 0.41406 2.14067
11 1GAD NAD 0.03432 0.4058 2.14067
12 2Q8Z NUP 0.01375 0.40095 2.14067
13 4BMO FMN 0.02009 0.42232 2.17391
14 1IY8 NAD 0.03419 0.40391 2.24719
15 2JFZ 003 0.03832 0.41396 2.35294
16 4A0M NAD 0.0211 0.40715 2.44648
17 3AAQ ARU 0.04491 0.4044 2.44648
18 3D3W NAP 0.02723 0.41667 2.45902
19 3O7B SAH 0.04338 0.40069 2.45902
20 5DYW 5HF 0.01627 0.43949 2.75229
21 5GXU FMN 0.0195 0.42001 2.75229
22 4GLL NAD 0.02326 0.41804 2.75229
23 4RQU NAD 0.02485 0.41096 2.75229
24 1O5I NAD 0.01834 0.40855 2.81124
25 2GZM DGL 0.00752 0.40723 2.99625
26 1H5Q NAP 0.02006 0.40519 3.01887
27 4H2D FMN 0.01884 0.41951 3.0303
28 2WET FAD 0.02836 0.42365 3.0581
29 1PKX XMP 0.0117 0.42322 3.0581
30 4A1O JLN 0.01609 0.41961 3.0581
31 2CKM AA7 0.01598 0.41759 3.0581
32 2I6A 5I5 0.02271 0.41414 3.0581
33 4M0F 1YK 0.01956 0.40038 3.0581
34 5F5N NAD 0.03311 0.41403 3.11419
35 4U7W NDP 0.02418 0.41489 3.33333
36 3T7S SAM 0.02012 0.40264 3.35821
37 4JBI NDP 0.006691 0.42516 3.36391
38 3GDN HBX 0.04687 0.41491 3.36391
39 3Q3H UDP 0.01436 0.41041 3.36391
40 2H04 4UN 0.01701 0.41439 3.51438
41 4MUV PCG 0.003538 0.45645 3.52113
42 4IP7 FBP 0.01241 0.4252 3.66972
43 5UAO FAD 0.01963 0.43246 3.97554
44 4B2D FBP 0.0264 0.40485 3.97554
45 3RC3 ANP 0.0121 0.40434 3.97554
46 2VHW NAI 0.04535 0.40038 3.97554
47 2HK9 NAP 0.01297 0.40394 4
48 2OZ5 7XY 0.02278 0.41948 4.05405
49 2JFQ DGL 0.009315 0.40172 4.1958
50 2DPM SAM 0.02877 0.41679 4.22535
51 1RP0 AHZ 0.01591 0.41594 4.22535
52 1ZUW DGL 0.00647 0.41092 4.41176
53 4M73 SAH 0.01877 0.43637 4.58716
54 4M73 M72 0.02027 0.43276 4.58716
55 5ODQ 9SB 0.02051 0.41465 4.58716
56 3KCC CMP 0.006026 0.44459 4.61538
57 1I7L ATP 0.03367 0.40271 4.85437
58 5FJN FAD 0.01521 0.42546 4.89297
59 5FJN BE2 0.01668 0.42546 4.89297
60 5C8W PCG 0.007833 0.41878 4.8951
61 1I1D 16G 0.0351 0.40412 4.96894
62 1I1D COA 0.02722 0.40126 4.96894
63 1RLJ FMN 0.01389 0.42318 5.03597
64 4ZRN UPG 0.03682 0.41899 5.12821
65 4ZRN NAD 0.02494 0.41732 5.12821
66 2C29 NAP 0.0238 0.40475 5.19878
67 2CNE DFJ 0.03619 0.41468 5.26316
68 5KBF CMP 0.01329 0.40456 5.31561
69 1WDK NAD 0.03683 0.40739 5.50459
70 1E5D FMN 0.0253 0.40232 5.50459
71 3W6G FLC 0.006938 0.41958 5.55556
72 5K9B FMN 0.02998 0.4106 5.55556
73 1MGP PLM 0.02745 0.40519 5.7508
74 2DWU DGL 0.0069 0.40947 5.7971
75 5E4R NAP 0.006814 0.43227 5.8104
76 4AVB CMP 0.007465 0.42095 5.8104
77 2OHH FMN 0.02301 0.4174 5.8104
78 1YBH FAD 0.04107 0.41023 5.8104
79 5JAX 6J7 0.004097 0.44332 5.92593
80 1VPV PLM 0.03475 0.40178 6
81 3F6R FMN 0.00591 0.44394 6.08108
82 2E5V FAD 0.01125 0.44361 6.11621
83 3KXW 1ZZ 0.02395 0.40393 6.11621
84 2JFN GLU 0.01266 0.40661 6.31579
85 4FUT ATP 0.01811 0.41447 6.42202
86 5I39 FAD 0.01865 0.41413 6.42202
87 2AQJ FAD 0.04265 0.42459 6.72783
88 2AQJ TRP 0.04175 0.42459 6.72783
89 1U26 IHS 0.01194 0.42198 7.03364
90 2ZJF BSU 0.01569 0.41704 7.03364
91 5XSS XYP 0.002881 0.4292 7.91139
92 3WBF NAP 0.0375 0.40136 8.19672
93 4HEQ FMN 0.009636 0.43981 8.21918
94 3MJE NDP 0.02399 0.40803 8.25688
95 2PK3 A2R 0.01973 0.40848 8.41121
96 5L13 6ZE 0.02259 0.41247 8.56269
97 3KAP FMN 0.006754 0.44622 8.84354
98 3IP8 B85 0.0078 0.41369 8.87097
99 4N82 FMN 0.01538 0.41888 8.98876
100 3FJO FMN 0.009588 0.40095 9.17431
101 5BV6 35G 0.005939 0.44698 9.21053
102 5KJZ PCG 0.004198 0.44409 9.33333
103 4EJN 0R4 0.003111 0.44497 9.78593
104 3ZOA ACR 0.004346 0.43137 9.78593
105 1QO8 FAD 0.02326 0.42015 9.78593
106 3AD8 NAD 0.04442 0.40619 9.78593
107 4R6W PC 0.02656 0.42065 10.0775
108 1FL2 FAD 0.04482 0.41268 10.9677
109 1BVY FMN 0.03163 0.40931 11.5183
110 2P8O BVA 0.01299 0.43054 12.3711
111 4PTZ FMN 0.04338 0.40077 14.6597
112 4DSU BZI 0.00281 0.41955 20.1058
113 3IID APR 0.02915 0.41177 32.7014
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