Receptor
PDB id Resolution Class Description Source Keywords
1SDW 1.85 Å EC: 1.14.17.3 REDUCED (CU+) PEPTIDYLGLYCINE ALPHA-HYDROXYLATING MONOOXYGEN BOUND PEPTIDE AND DIOXYGEN RATTUS NORVEGICUS BETA JELLY-ROLL OXIDOREDUCTASE
Ref.: DIOXYGEN BINDS END-ON TO MONONUCLEAR COPPER IN A PRECATALYTIC ENZYME COMPLEX. SCIENCE V. 304 864 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CU A:357;
A:358;
Part of Protein;
Part of Protein;
none;
none;
submit data
63.546 Cu [Cu+2...
GOL A:363;
A:364;
A:365;
A:366;
A:367;
A:368;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IYT A:701;
A:702;
A:703;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
576.122 C15 H18 I2 N2 O6 C[C@H...
NI A:359;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
OXY A:360;
Invalid;
none;
submit data
31.999 O2 O=O
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SDW 1.85 Å EC: 1.14.17.3 REDUCED (CU+) PEPTIDYLGLYCINE ALPHA-HYDROXYLATING MONOOXYGEN BOUND PEPTIDE AND DIOXYGEN RATTUS NORVEGICUS BETA JELLY-ROLL OXIDOREDUCTASE
Ref.: DIOXYGEN BINDS END-ON TO MONONUCLEAR COPPER IN A PRECATALYTIC ENZYME COMPLEX. SCIENCE V. 304 864 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1OPM - IYG C13 H14 I2 N2 O5 CC(=O)N[C@....
2 1SDW - IYT C15 H18 I2 N2 O6 C[C@H]([C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1OPM - IYG C13 H14 I2 N2 O5 CC(=O)N[C@....
2 1SDW - IYT C15 H18 I2 N2 O6 C[C@H]([C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1OPM - IYG C13 H14 I2 N2 O5 CC(=O)N[C@....
2 1SDW - IYT C15 H18 I2 N2 O6 C[C@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IYT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 IYT 1 1
2 IYG 0.612903 0.823529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1SDW; Ligand: IYT; 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: 1sdw.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1SDW; Ligand: IYT; Similar sites found: 83
This union binding pocket(no: 2) in the query (biounit: 1sdw.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WVW SLT 0.005631 0.4283 None
2 4PSB GA3 0.025 0.40669 None
3 3MTX PGT 0.03011 0.4004 None
4 3KFC 61X 0.02361 0.40683 1.58103
5 4H6Q TFB 0.01052 0.41796 1.60256
6 4H6Q FAD 0.01062 0.41635 1.60256
7 3FW9 SLX 0.006135 0.41778 1.91083
8 4P42 PEE 0.01939 0.40217 1.91083
9 3FAL LO2 0.01384 0.41726 2.06612
10 2A1L PCW 0.02962 0.41153 2.22222
11 4FHD 0TT 0.01508 0.41542 2.2293
12 4FHD EEM 0.01508 0.41542 2.2293
13 3ORQ ADP 0.00923 0.41125 2.2293
14 1ODM ASV 0.0195 0.40205 2.2293
15 2BW7 ECS 0.02406 0.42028 2.28311
16 1U0A BGC BGC BGC BGC 0.01196 0.40022 2.33645
17 3SUD SUE 0.01781 0.40095 2.46305
18 4BVA T3 0.005744 0.44426 2.54777
19 3Q8G PEE 0.03757 0.41298 2.54777
20 4MP8 NAD 0.02739 0.40877 2.54777
21 3PFG TLO 0.02087 0.41763 2.6616
22 5ML3 DL3 0.003962 0.45025 2.68456
23 1UUO BRF 0.01883 0.43097 2.86624
24 1UUO ORO 0.01872 0.42971 2.86624
25 3T1A 5MA 0.01254 0.40312 2.86624
26 2C49 ADN 0.007613 0.41142 2.98013
27 3KFF XBT 0.001773 0.44993 3.08642
28 3KFF ZBT 0.001773 0.41482 3.08642
29 2I74 MAN MAN MAN MAN 0.001568 0.40872 3.1746
30 3IPQ 965 0.01454 0.41499 3.18021
31 4GID 0GH 0.02964 0.41774 3.18471
32 3E8N ATP 0.04211 0.40358 3.18471
33 5IXG OTP 0.01671 0.42611 3.5503
34 1NYW DAU 0.0129 0.40254 3.5533
35 4OMJ 2TX 0.01918 0.41136 3.59712
36 2GJ5 VD3 0.01476 0.42142 3.7037
37 4MNS 2AX 0.008457 0.44313 3.77358
38 2OVW CBI 0.002915 0.41403 3.82166
39 5UKL SIX 0.0167 0.40814 3.82166
40 3E8T UQ8 0.02062 0.42749 4.09091
41 3B1Q NOS 0.01211 0.40385 4.14013
42 4FAJ LEU VAL THR LEU VAL PHE VAL 0.03046 0.40235 4.14013
43 2Z81 PCJ 0.01409 0.4131 4.4586
44 5A3T MMK 0.01791 0.41048 4.4586
45 3FW4 CAQ 0.01766 0.40415 5.05618
46 1OJJ GLC GAL 0.005809 0.41937 5.09554
47 5N87 N66 0.02245 0.41012 5.09554
48 3W8X FAD 0.04835 0.40204 5.09554
49 1EE0 CAA 0.01303 0.41342 5.41401
50 1PN0 IPH 0.04114 0.40876 5.41401
51 4IGQ THR M3L GLN 0.01359 0.40147 5.41401
52 3AGC RCC 0.01986 0.40444 5.7971
53 1I8T FAD 0.04008 0.40212 6.05096
54 5U98 1KX 0.01017 0.44583 6.06061
55 5FUI APY 0.01353 0.40346 6.06061
56 1DY4 SNP 0.02255 0.42878 6.6879
57 2WQP WQP 0.009713 0.41966 7.32484
58 4X5S AZM 0.01814 0.40249 7.75862
59 4WN5 MVC 0.01074 0.41151 7.82609
60 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 0.02679 0.40178 8
61 2XMY CDK 0.0148 0.43983 8.05369
62 3G08 FEE 0.01279 0.4377 8.08081
63 3RUG DB6 0.0168 0.42682 8.08081
64 4B7P 9UN 0.02627 0.4159 8.26087
65 5VIT MLI 0.004464 0.42212 9.09091
66 5IXH OTP 0.03469 0.40712 9.31677
67 5KEW 6SB 0.0067 0.42476 9.57447
68 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.03532 0.40756 10.1818
69 3L9R L9Q 0.0115 0.42362 10.2041
70 3L9R L9R 0.0253 0.40643 10.2041
71 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 0.01635 0.41245 10.8772
72 4WO4 JLS 0.02253 0.415 11.6788
73 1QM5 PLP 0.04501 0.40367 12.4204
74 4ORM 2V6 0.0336 0.42133 13.0573
75 4ORM ORO 0.0336 0.42133 13.0573
76 4ORM FMN 0.0336 0.42133 13.0573
77 3VQ2 LP4 LP5 MYR DAO 0.02272 0.41662 13.1944
78 5FU3 BGC BGC BGC 0.01437 0.40729 14.1509
79 5H9Q TD2 0.00489 0.4163 15.4839
80 1UNB AKG 0.007399 0.42684 16.3987
81 1UNB PN1 0.008377 0.42684 16.3987
82 3E2M E2M 0.005337 0.42934 18.3784
83 1EWJ BLM 0.02713 0.40267 19.0476
Pocket No.: 3; Query (leader) PDB : 1SDW; Ligand: IYT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1sdw.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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