Receptor
PDB id Resolution Class Description Source Keywords
3GUZ 1.67 Å EC: 6.3.2.1 STRUCTURAL AND SUBSTRATE-BINDING STUDIES OF PANTOTHENATE SYNTHENATE (PS)PROVIDE INSIGHTS INTO HOMOTROPIC INHIBITION B Y PANTOATE IN PS'S ESCHERICHIA COLI PANTOTHENATE BIOSYNTHESIS SUBSTRATE BINDING COMPETITIVE INHIBITION ROSSMANN FOLD NON-CANONICAL PANTOATE BINDING- SITE ATP-BINDING CYTOPLASM LIGASE NUCLEOTIDE-BINDING
Ref.: X-RAY CRYSTALLOGRAPHIC AND NMR STUDIES OF PANTOTHENATE SYNTHETASE PROVIDE INSIGHTS INTO THE MECHANISM OF HOMOTROPIC INHIBITION BY PANTOATE FEBS J. V. 277 697 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PAF A:177;
A:178;
B:177;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
147.149 C6 H11 O4 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GUZ 1.67 Å EC: 6.3.2.1 STRUCTURAL AND SUBSTRATE-BINDING STUDIES OF PANTOTHENATE SYNTHENATE (PS)PROVIDE INSIGHTS INTO HOMOTROPIC INHIBITION B Y PANTOATE IN PS'S ESCHERICHIA COLI PANTOTHENATE BIOSYNTHESIS SUBSTRATE BINDING COMPETITIVE INHIBITION ROSSMANN FOLD NON-CANONICAL PANTOATE BINDING- SITE ATP-BINDING CYTOPLASM LIGASE NUCLEOTIDE-BINDING
Ref.: X-RAY CRYSTALLOGRAPHIC AND NMR STUDIES OF PANTOTHENATE SYNTHETASE PROVIDE INSIGHTS INTO THE MECHANISM OF HOMOTROPIC INHIBITION BY PANTOATE FEBS J. V. 277 697 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3GUZ - PAF C6 H11 O4 CC(C)(CO)[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3GUZ - PAF C6 H11 O4 CC(C)(CO)[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3GUZ - PAF C6 H11 O4 CC(C)(CO)[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PAF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PAF 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GUZ; Ligand: PAF; 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: 3guz.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3GUZ; Ligand: PAF; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3guz.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3GUZ; Ligand: PAF; Similar sites found: 103
This union binding pocket(no: 3) in the query (biounit: 3guz.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LBP 1WG 0.01501 0.4019 None
2 4WUJ FMN 0.005512 0.44363 1.36054
3 2VZZ SCA 0.004683 0.44686 1.70455
4 3H78 BE2 0.01796 0.42406 1.70455
5 2ZE7 DST 0.03528 0.40545 1.70455
6 4M9Q GNP 0.02891 0.40081 1.70455
7 1ERB ETR 0.004232 0.44968 2.27273
8 5HM3 649 0.01221 0.42617 2.27273
9 1FBY REA 0.01407 0.42398 2.84091
10 1FCZ 156 0.0125 0.42163 2.84091
11 4POJ 2VP 0.0164 0.42039 2.84091
12 4M8E 29V 0.0188 0.4153 2.84091
13 1Z06 GNP 0.02025 0.41043 2.84091
14 3C6K SPD 0.03091 0.40919 2.84091
15 3C6K MTA 0.03091 0.40919 2.84091
16 3W68 VIV 0.02493 0.40358 2.84091
17 2LBD REA 0.02702 0.40355 2.84091
18 4F07 FAD 0.01999 0.40182 2.84091
19 3IAA TYD 0.02586 0.40062 2.84091
20 2RC5 FAD 0.02555 0.40028 2.84091
21 1VQ2 DDN 0.02626 0.40026 2.84091
22 2J59 GTP 0.02517 0.40401 2.97619
23 3IA4 MTX 0.01487 0.40443 3.08642
24 1V2X SAM 0.009298 0.42861 3.40909
25 2Q37 3AL 0.00349 0.42733 3.40909
26 1F5N GNP 0.01284 0.42724 3.40909
27 1VJY 460 0.02329 0.41084 3.40909
28 1XAP TTB 0.01587 0.41032 3.40909
29 4DM8 REA 0.01852 0.40921 3.40909
30 3KMR EQN 0.01323 0.40745 3.40909
31 3Q9T FAY 0.04335 0.40658 3.40909
32 5K13 6Q7 0.02154 0.40562 3.40909
33 4O0L NDP 0.03438 0.40377 3.40909
34 3PNL ADP 0.02661 0.40224 3.40909
35 1EJE FMN 0.02114 0.40109 3.40909
36 4C0R GDS 0.03081 0.40032 3.40909
37 4Z9D NAD 0.01711 0.40705 3.42857
38 1NRJ GTP 0.01638 0.41179 3.79747
39 2QZO KN1 0.01454 0.41807 3.97727
40 2QA8 GEN 0.008924 0.41586 3.97727
41 5HYR EST 0.01337 0.41196 3.97727
42 1EGD FAD 0.02378 0.41038 3.97727
43 2BME GNP 0.02368 0.40775 3.97727
44 4TV1 36M 0.008595 0.40557 3.97727
45 3HBN UDP 0.02892 0.40274 3.97727
46 1Y1P NMN AMP PO4 0.008246 0.43414 4.54545
47 3ZOD HQE 0.02727 0.40458 4.54545
48 5H04 NAI 0.0223 0.4029 4.54545
49 1LDM NAD 0.03331 0.40241 4.54545
50 4JAL SAH 0.01715 0.40378 4.79042
51 2I0G I0G 0.04471 0.42046 5.11364
52 1I0Z NAI 0.01838 0.41809 5.11364
53 5XDT MB3 0.02168 0.41708 5.11364
54 2YJD YJD 0.0117 0.4108 5.11364
55 5JFS 6K0 0.04432 0.40916 5.11364
56 1U3R 338 0.01864 0.40772 5.11364
57 1YYE 196 0.01887 0.40402 5.11364
58 4J24 EST 0.01242 0.40374 5.11364
59 1PZL MYR 0.01565 0.40334 5.11364
60 3RG9 WRA 0.02852 0.41848 5.68182
61 3RG9 NDP 0.02546 0.41848 5.68182
62 1TV5 A26 0.008191 0.41836 5.68182
63 3IQE F42 0.03936 0.40586 5.68182
64 3IQE H4M 0.0313 0.40033 5.68182
65 4LHW GNP 0.02425 0.40684 5.74713
66 3ANP DCC 0.02705 0.4094 6.25
67 3ANP DAO 0.03037 0.40144 6.25
68 4I54 1C1 0.04276 0.40128 6.25
69 1F3L SAH 0.03548 0.40115 7.38636
70 1VLH PNS 0.0224 0.40376 7.51445
71 3FAL REA 0.007946 0.42761 7.5188
72 1FM9 9CR 0.01233 0.42396 7.95455
73 1RHC F42 ACN 0.03447 0.40491 7.95455
74 1NCQ W11 0.01934 0.40433 7.95455
75 5T0K SAM 0.0235 0.40321 7.95455
76 1WOR RED 0.03525 0.40249 7.95455
77 1T57 FMN 0.01013 0.42947 8.52273
78 2FH5 GTP 0.01088 0.42331 9.09091
79 9LDT NAD 0.03186 0.40629 9.09091
80 5V49 8WA 0.04665 0.40064 9.09091
81 4MN7 SME 0.003296 0.43873 9.39597
82 4M0R 644 0.004927 0.46793 9.65909
83 2WG9 OCA 0.01791 0.40089 10
84 3K9W 4PS 0.02736 0.41111 10.1604
85 5CLO NS8 0.008109 0.40669 10.1695
86 3SXN COA 0.04016 0.40179 10.2273
87 1XIU REA 0.0195 0.40686 10.7955
88 5LGD PLM 0.02514 0.40035 10.7955
89 2ZAT NAP 0.03464 0.40235 11.3636
90 4GOJ GNP 0.01592 0.41759 11.6402
91 2AK3 AMP 0.01277 0.40018 11.9318
92 5N2F 8HW 0.01722 0.41763 12.0968
93 1GC5 ADP 0.02384 0.40067 12.5
94 3UH0 TSB 0.02694 0.40835 13.6364
95 4R33 TRP 0.04191 0.40533 13.6364
96 4R33 SAH 0.04191 0.40533 13.6364
97 1KY8 NAP 0.0305 0.41311 15.3409
98 4IJP 1EH 0.03004 0.40047 15.9091
99 5C9J STE 0.01403 0.42335 18.1818
100 3T34 GDP 0.0235 0.40835 20.4545
101 5MW4 5JU 0.006963 0.4558 22.1591
102 3HRD MCN 0.02599 0.4112 22.1591
103 1HXD BTN 0.01903 0.40657 22.7273
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