Receptor
PDB id Resolution Class Description Source Keywords
4H07 1.14 Å NON-ENZYME: TRANSPORT COMPLEX OF G65T MYOGLOBIN WITH PHENOL IN ITS PROXIMAL CAVITY PHYSETER CATODON OXYGEN TRANSPORT
Ref.: COMPLEX OF MYOGLOBIN WITH PHENOL BOUND IN A PROXIMA ACTA CRYSTALLOGR.,SECT.F V. 68 1465 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:207;
A:208;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
HEM A:201;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
IPH A:202;
Valid;
none;
submit data
94.111 C6 H6 O c1ccc...
SO4 A:203;
A:204;
A:205;
A:206;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4H07 1.14 Å NON-ENZYME: TRANSPORT COMPLEX OF G65T MYOGLOBIN WITH PHENOL IN ITS PROXIMAL CAVITY PHYSETER CATODON OXYGEN TRANSPORT
Ref.: COMPLEX OF MYOGLOBIN WITH PHENOL BOUND IN A PROXIMA ACTA CRYSTALLOGR.,SECT.F V. 68 1465 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 5KD1 - 3QM C9 H11 N O C[C@H](Cc1....
2 3U3E - IPH C6 H6 O c1ccc(cc1)....
3 4H07 - IPH C6 H6 O c1ccc(cc1)....
4 4NXC - N2O N2 O N#[N+][O-]
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 5KD1 - 3QM C9 H11 N O C[C@H](Cc1....
2 3U3E - IPH C6 H6 O c1ccc(cc1)....
3 4H07 - IPH C6 H6 O c1ccc(cc1)....
4 4NXC - N2O N2 O N#[N+][O-]
5 2O5L - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
6 2O58 - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
7 2O5M - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
8 2O5O - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
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 5KD1 - 3QM C9 H11 N O C[C@H](Cc1....
2 3U3E - IPH C6 H6 O c1ccc(cc1)....
3 4H07 - IPH C6 H6 O c1ccc(cc1)....
4 4NXC - N2O N2 O N#[N+][O-]
5 2O5L - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
6 2O58 - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
7 2O5M - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
8 2O5O - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IPH; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IPH 1 1
2 HQE 0.4375 0.769231
3 RCO 0.421053 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4H07; Ligand: IPH; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 4h07.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DCH 1YO 0.0008407 0.49597 None
2 3RET PYR 0.001018 0.46555 None
3 3RET SAL 0.001018 0.46555 None
4 2PR5 FMN 0.005289 0.41994 None
5 4WG0 CHD 0.02339 0.415 None
6 4WUJ FMN 0.00974 0.40798 None
7 5SVV FMN 0.008845 0.40667 None
8 3IA4 MTX 0.01477 0.40972 1.94805
9 4MGA 27L 0.04064 0.40932 1.94805
10 4MG7 27H 0.01296 0.40557 1.94805
11 2GBB CIT 0.001526 0.47234 2.5974
12 5AAV GW5 0.01119 0.40361 2.5974
13 2QE4 JJ3 0.01165 0.40062 2.5974
14 3P7N FMN 0.005958 0.41761 3.48837
15 4UNR QZE 0.01792 0.40226 3.8961
16 4EES FMN 0.008397 0.40767 4.34783
17 3RV5 DXC 0.01265 0.42007 4.49438
18 3WFD AXO 0.01311 0.42892 4.54545
19 3ZVS MLI 0.02502 0.41267 4.54545
20 2XMY CDK 0.01117 0.40847 4.54545
21 1ECM TSA 0.003655 0.45279 4.58716
22 4RW3 PLM 0.04632 0.41841 5.19481
23 4MNS 2AX 0.003862 0.41778 5.19481
24 4XNV BUR 0.02699 0.41518 5.19481
25 1TV5 N8E 0.03671 0.41431 5.19481
26 4OB1 BUB 0.03538 0.40669 5.84416
27 4EJ1 FOL 0.01566 0.40503 5.84416
28 1GEG GLC 0.02366 0.40323 5.84416
29 2W3L DRO 0.0345 0.40721 6.25
30 3T50 FMN 0.01191 0.40403 6.25
31 3R9V DXC 0.0165 0.42626 6.49351
32 3IX9 MTX 0.01263 0.41675 7.14286
33 3DTU DXC 0.02983 0.41252 7.14286
34 3WUR O4B 0.04736 0.4 7.14286
35 4GCZ FMN 0.009377 0.40872 7.79221
36 2V0U FMN 0.009487 0.40849 8.21918
37 5DJU FMN 0.007341 0.41025 8.27586
38 3KB6 LAC 0.03499 0.40088 8.44156
39 3P9T TCL 0.003249 0.45045 9.09091
40 3N7S 3N7 0.02458 0.42204 9.56522
41 1N13 AG2 0.01503 0.4279 9.61539
42 3SP6 IL2 0.005817 0.41808 9.74026
43 3HP9 CF1 0.02809 0.41781 9.74026
44 2NPA MMB 0.008843 0.40362 9.74026
45 5W3X IHP 0.03305 0.40323 10.3896
46 3B6C SDN 0.009738 0.4355 11.039
47 2QQD AG2 0.01986 0.41903 11.3208
48 5OCA 9QZ 0.00378 0.46579 12.3377
49 2BYC FMN 0.02645 0.40085 12.4088
50 3G58 988 0.02249 0.40804 14.2857
51 2PRG BRL 0.01214 0.40686 15.5844
52 5V4R MGT 0.008783 0.45497 17.5325
53 4V3I ASP LEU THR ARG PRO 0.03416 0.41064 18.677
54 5HCV 60R 0.00647 0.41268 22.0779
55 2A3I C0R 0.00605 0.41077 22.0779
56 3KP6 SAL 0.01919 0.43228 39.0728
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