Receptor
PDB id Resolution Class Description Source Keywords
3QXG 1.24 Å EC: 3.6.1.1 CRYSTAL STRUCTURE OF PYROPHOSPHATASE FROM BACTEROIDES THETAI COMPLEXED WITH CALCIUM, A CLOSED CAP CONFORMATION BACTEROIDES THETAIOTAOMICRON HYDROLASE PYROPHOSPHATASE MAGNESIUM BINDING SITE NEW YORKRESEARCH CENTER FOR STRUCTURAL GENOMICS ENZYME FUNCTION INEFI PSI-2 PROTEIN STRUCTURE INITIATIVE NYSGXRC
Ref.: DIVERGENCE OF STRUCTURE AND FUNCTION IN THE HALOACI DEHALOGENASE ENZYME SUPERFAMILY: BACTEROIDES THETAIOTAOMICRON BT2127 IS AN INORGANIC PYROPHOSPHA BIOCHEMISTRY V. 50 8937 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:225;
A:230;
A:231;
B:225;
B:228;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CA A:226;
A:227;
B:226;
B:227;
B:229;
B:230;
B:231;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
MG A:232;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PO4 A:228;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
TLA A:229;
Valid;
none;
submit data
150.087 C4 H6 O6 [C@@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QXG 1.24 Å EC: 3.6.1.1 CRYSTAL STRUCTURE OF PYROPHOSPHATASE FROM BACTEROIDES THETAI COMPLEXED WITH CALCIUM, A CLOSED CAP CONFORMATION BACTEROIDES THETAIOTAOMICRON HYDROLASE PYROPHOSPHATASE MAGNESIUM BINDING SITE NEW YORKRESEARCH CENTER FOR STRUCTURAL GENOMICS ENZYME FUNCTION INEFI PSI-2 PROTEIN STRUCTURE INITIATIVE NYSGXRC
Ref.: DIVERGENCE OF STRUCTURE AND FUNCTION IN THE HALOACI DEHALOGENASE ENZYME SUPERFAMILY: BACTEROIDES THETAIOTAOMICRON BT2127 IS AN INORGANIC PYROPHOSPHA BIOCHEMISTRY V. 50 8937 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3QUT - MLT C4 H6 O5 C([C@H](C(....
2 3QU9 - TLA C4 H6 O6 [C@@H]([C@....
3 3QU2 - CIT C6 H8 O7 C(C(=O)O)C....
4 3QXG - TLA C4 H6 O6 [C@@H]([C@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3QUT - MLT C4 H6 O5 C([C@H](C(....
2 3QU9 - TLA C4 H6 O6 [C@@H]([C@....
3 3QU2 - CIT C6 H8 O7 C(C(=O)O)C....
4 3QXG - TLA C4 H6 O6 [C@@H]([C@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3QUT - MLT C4 H6 O5 C([C@H](C(....
2 3QU9 - TLA C4 H6 O6 [C@@H]([C@....
3 3QU2 - CIT C6 H8 O7 C(C(=O)O)C....
4 3QXG - TLA C4 H6 O6 [C@@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TLA; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 SRT 1 1
2 TLA 1 1
3 TAR 1 1
4 RAT 0.588235 1
5 GAE 0.588235 1
6 LGT 0.588235 1
7 LAC 0.5 0.611111
8 2OP 0.5 0.611111
9 IPM 0.47619 0.8
10 LFC 0.434783 0.777778
11 ICT 0.416667 0.727273
12 DXX 0.411765 0.777778
13 MAK 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QXG; Ligand: TLA; Similar sites found: 110
This union binding pocket(no: 1) in the query (biounit: 3qxg.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.005491 0.46428 None
2 2F01 BTQ 0.0199 0.40197 None
3 4FR3 LYS ARG ARG LYS SEP VAL 0.02289 0.40186 None
4 1O9U ADZ 0.0161 0.42246 1.23457
5 1A69 FMB 0.0195 0.40048 1.68067
6 1UXG FUM 0.007143 0.40019 2.05761
7 1UXG NAD 0.007143 0.40019 2.05761
8 2Z9V PXM 0.00268 0.42687 2.46914
9 2IZ1 ATR 0.005544 0.4249 2.46914
10 1M5B BN1 0.004714 0.4216 2.46914
11 4OYA 1VE 0.02122 0.41418 2.46914
12 4NAT ADP 0.01215 0.41764 2.5
13 4NAT 2W5 0.002637 0.41477 2.5
14 4M5P MLA 0.0008504 0.49709 2.88066
15 2JBH 5GP 0.003039 0.41924 2.88066
16 1V35 NAI 0.006058 0.40578 2.88066
17 4DEM YS4 0.02707 0.40358 2.88066
18 2YBQ UP2 0.005678 0.40167 2.88066
19 1SS4 GSH 0.005238 0.47244 3.26797
20 1SS4 CIT 0.03318 0.41506 3.26797
21 1XX4 BAM 0.002003 0.46801 3.29218
22 4RJK PYR 0.001992 0.45957 3.29218
23 4CKU P2F 0.009042 0.40466 3.29218
24 1RZM PEP 0.01112 0.40108 3.29218
25 2Q8H TF4 0.00302 0.45905 3.7037
26 3LZW NAP 0.001423 0.4423 3.7037
27 1IUP ALQ 0.0004066 0.43441 3.7037
28 2V6O FAD 0.004104 0.43315 3.7037
29 3LZW FAD 0.004155 0.40872 3.7037
30 4KCT PYR 0.00673 0.4053 3.7037
31 3T31 DCQ 0.01327 0.40434 3.7037
32 2IMP NAI 0.02712 0.40257 3.7037
33 1YOA FMN 0.003919 0.47235 3.77358
34 1Q11 TYE 0.004112 0.41913 4.03226
35 3UEC ALA ARG TPO LYS 0.0003397 0.48739 4.10959
36 1I2B USQ 0.004332 0.4215 4.11523
37 1I2B UPG 0.004332 0.4215 4.11523
38 1I2B NAD 0.004332 0.4215 4.11523
39 1F1V DHY 0.002794 0.42071 4.11523
40 2YVF FAD 0.0125 0.40736 4.11523
41 2YVF NAD 0.01299 0.40736 4.11523
42 4CS4 AXZ 0.006349 0.40691 4.11523
43 3QDT A2G GAL 0.01033 0.42508 4.1958
44 2Q37 3AL 0.007844 0.41258 4.41989
45 4O8A FAD 0.0031 0.40499 4.52675
46 3FS8 TDR 0.02137 0.40414 4.52675
47 1TIW TFB 0.005744 0.40362 4.52675
48 1TIW FAD 0.005744 0.40362 4.52675
49 1TRD PGH 0.0002867 0.40198 4.52675
50 3P7I P7I 0.001469 0.43774 4.93827
51 1PEA ACM 0.008213 0.4299 4.93827
52 1QDS PGA 0.001258 0.42919 4.93827
53 2NVK FAD 0.002793 0.41811 4.93827
54 1QO0 BMD 0.01465 0.406 4.93827
55 1ULE GLA GAL NAG 0.005801 0.4372 5.33333
56 4IXW IXW 0.001743 0.42898 5.34979
57 1VDC FAD 0.002655 0.4246 5.34979
58 1SB8 UD2 0.005848 0.415 5.34979
59 1SB8 NAD 0.007655 0.40738 5.34979
60 3CQD ATP 0.004919 0.405 5.34979
61 1REO FAD 0.005704 0.40476 5.34979
62 4HA6 FAD 0.009451 0.40052 5.34979
63 1SQ5 ADP 0.005409 0.40002 5.34979
64 1BTN I3P 0.0004247 0.53552 5.66038
65 3LTW HLZ 0.001129 0.45577 5.76132
66 3I0O ADP 0.002514 0.41744 5.76132
67 1HDR NAD 0.002255 0.42814 6.17284
68 1Y42 TYR 0.006981 0.40953 6.17284
69 1G8S MET 0.01099 0.41161 6.52174
70 1CSI OAA 0.005331 0.40583 6.58436
71 1CSI CMX 0.005331 0.40583 6.58436
72 1DXY NAD 0.002282 0.40393 6.58436
73 1DLJ UGA 0.006342 0.41209 6.99588
74 3OCZ SRA 0.002312 0.40102 6.99588
75 1TUV VK3 0.03428 0.40579 7.01754
76 1Y9Q MED 0.002384 0.44128 7.29167
77 1JYQ MAZ PTR PTM ASN 0.00512 0.41559 7.29167
78 1N1G BCP 0.005374 0.40141 7.37705
79 4D4U FUC NDG GAL FUC 0.02265 0.43004 7.40741
80 1WDA BAG 0.008809 0.40057 7.40741
81 2IXB A2G 0.00397 0.40944 7.81893
82 4FWE FAD 0.006921 0.40553 7.81893
83 2IXB NAD 0.003213 0.40445 7.81893
84 1OAA OAA 0.008602 0.40203 8.23045
85 1LTH NAD 0.009992 0.40617 9.0535
86 1Y52 BTN 0.005261 0.40803 9.52381
87 1GRO ICT 0.00223 0.42653 9.87654
88 2XVE FAD 0.005677 0.42131 9.87654
89 2XVF FAD 0.003487 0.41039 9.87654
90 3RFV 15L 0.002893 0.4004 9.87654
91 3ZPG 5GP 0.003546 0.45555 10.733
92 2NCD ADP 0.008494 0.41109 11.5226
93 3QV9 QV7 0.004987 0.42108 11.9342
94 1FIQ MTE 0.00296 0.40436 12.3288
95 1FIQ SAL 0.003517 0.40436 12.3288
96 2EB5 OXL 0.008 0.41778 12.3457
97 4COQ SAN 0.005125 0.42643 12.7572
98 1H82 GZZ 0.01316 0.40649 13.1687
99 1H82 FAD 0.01167 0.40649 13.1687
100 3F81 STT 0.005909 0.43681 13.6612
101 1RYI GOA 0.00515 0.41027 13.9918
102 1RYI FAD 0.005979 0.40788 13.9918
103 1T0S BML 0.004415 0.44292 15.1163
104 1XE7 GUN 0.01323 0.42676 15.2709
105 1YBH FAD 0.0283 0.40468 17.6955
106 2V5E SCR 0.0006618 0.5028 17.8218
107 1LNX URI 0.01073 0.40174 19.7531
108 1C1L GAL BGC 0.004937 0.43356 21.1679
109 2P1O IHP 0.001877 0.41125 21.3992
110 2P1O NLA 0.001877 0.41125 21.3992
Pocket No.: 2; Query (leader) PDB : 3QXG; Ligand: TLA; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 3qxg.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3P13 RIP 0.01554 0.40398 3.47222
2 1RC0 KT5 0.03531 0.40117 12.4402
3 1TE2 PGA 0.01102 0.41532 38.0531
4 1RQL VSO 0.004827 0.40959 38.6831
5 1Z4O GL1 0.0000744 0.49998 41.629
Pocket No.: 3; Query (leader) PDB : 3QXG; Ligand: TLA; 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: 3qxg.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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