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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 with APoc: 162
This union binding pocket(no: 1) in the query (biounit: 3guz.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 2QV6 GTP None
2 1U0J ADP None
3 4V2O CLQ None
4 1FLM FMN None
5 1G16 GDP None
6 2WSB NAD None
7 4UP5 94W None
8 3ZLR X0B None
9 3KEE 30B 1.13636
10 2JL1 NAP 1.70455
11 3JWH SAH 1.70455
12 1OBV FMN 1.77515
13 1CZR FMN 1.77515
14 5CKS 52L 2.27273
15 1E3W NAD 2.27273
16 4YQE FMN 2.27273
17 4YQE PLQ 2.27273
18 1E6W NAD 2.27273
19 1SAZ ACP 2.62467
20 3DZD ADP 2.84091
21 4A2B AGS 2.84091
22 5KXE 6Y2 2.84091
23 4A2A ATP 2.84091
24 1LK7 DER 2.84091
25 3VET ADP 2.84091
26 3VET CP 2.84091
27 2GFD RDA 2.84091
28 4UMA GZ3 2.84091
29 3VCY UD1 2.84091
30 3FPZ AHZ 2.84091
31 2CJF RP4 3.18471
32 4J75 TYM 3.40909
33 4BGB ADP 3.40909
34 4C1K PEP 3.40909
35 2JLB UDM 3.40909
36 1FNN ADP 3.40909
37 5CUQ NSC 3.40909
38 2HF9 GSP 3.40909
39 3VPH NAD 3.40909
40 1VKJ A3P 3.40909
41 3EVG SAH 3.40909
42 6C8R SAH 3.40909
43 2D0O ADP 3.40909
44 2V7Y ADP 3.97727
45 6EOF ADP 3.97727
46 6ASY ATP 3.97727
47 2QE4 JJ3 3.97727
48 5OBY ANP 3.97727
49 3EWP APR 3.97727
50 3D36 ADP 3.97727
51 4NDO ATP 3.97727
52 4UUG PXG 3.97727
53 6CUZ FEV 3.97727
54 4BVA T3 3.97727
55 6APV 3L4 3.97727
56 4ZRB COA 4.37956
57 2JJK R15 4.54545
58 4U36 TNR 4.54545
59 3TFC PEP 4.54545
60 4QOS ADP 4.54545
61 5I60 67W 4.54545
62 4P8K 38C 4.54545
63 4P8K FAD 4.54545
64 4Y7U 2KH 4.54545
65 3GON PMV 4.54545
66 1TLL FMN 4.54545
67 5EXT ADP 5
68 4JNE ATP 5.11364
69 1E19 ADP 5.11364
70 5JJR SAH 5.11364
71 2RL1 UD1 5.11364
72 1UF5 CDT 5.11364
73 4MOP 2H5 5.11364
74 4KRG SAH 5.11364
75 5U3F 7TS 5.11364
76 2HFU MEV 5.11364
77 1AG9 FMN 5.14286
78 4X7R NTO 5.68182
79 2WC1 FMN 5.68182
80 3EFV NAD 5.68182
81 4IGH 1EA 5.68182
82 4IGH ORO 5.68182
83 4IGH FMN 5.68182
84 3UYK 0CX 5.68182
85 5X8Q 82R 5.68182
86 5NTW 98N 5.68182
87 4YDU ADP 6.25
88 3WQT ANP 6.25
89 1FRW GTP 6.25
90 3HKW IX6 6.25
91 3LZW NAP 6.25
92 1V9N NDP 6.25
93 2Q8M AMP 6.25
94 1OZH HE3 6.25
95 4ZLU 4PW 6.25
96 4ZLU ADP 6.25
97 2XD9 XD9 6.58683
98 3TA2 ATP 6.77966
99 2OBF SAH 6.81818
100 5LJW ANP 6.81818
101 5DK4 5BX 6.81818
102 5DK4 ATP 6.81818
103 1ITZ TPP 6.81818
104 3R96 AMP 6.81818
105 3R96 ACO 6.81818
106 1XVB BHL 6.81818
107 3T7S SAM 6.81818
108 1L3I SAH 6.81818
109 1NY5 ADP 7.38636
110 5FHD ADP ALF 7.38636
111 5FTB ANP 7.38636
112 1RZM PEP 7.38636
113 5VRH PLM 7.38636
114 3GF4 UPG 7.38636
115 3GF4 FAD 7.38636
116 4USI ATP 7.79221
117 2BUP ATP 7.95455
118 2BUP ADP 7.95455
119 5EOU ATP 7.95455
120 2QWO ADP 8.69565
121 2XBP ATP 8.84956
122 5EXW 7DT 9.09091
123 2JAP NDP 9.65909
124 2JAH NDP 9.65909
125 5O22 C3R 9.65909
126 2OI2 DP6 10.2273
127 1PS9 NAP 10.2273
128 5ND5 TPP 10.2273
129 2E2P ADP 10.7955
130 4MO2 FAD 10.7955
131 4CZG QH3 11.3636
132 4CZG ADP 11.3636
133 1OF8 G3P 11.3636
134 3IWJ NAD 11.3636
135 3TKY SAH 11.3636
136 5EK3 5PK 11.9318
137 3RIY NAD 11.9318
138 5K9B FMN 12.5
139 1PFY MSP 13.0682
140 3OID TCL 13.0682
141 4GYW UDP 13.6364
142 2QXL ATP 13.6364
143 4N82 FMN 13.6364
144 4N3A UDP 13.6364
145 5BNW 12V 13.6364
146 5OBU ANP 14.2045
147 3F8D FAD 14.2045
148 4UCI SAM 14.7727
149 4ZXF 4S7 14.7727
150 4QTU SAM 14.7727
151 2PID YSA 14.8876
152 5FPN KYD 15.3409
153 5FPE 3TR 15.3409
154 1KY8 NAP 15.3409
155 4ZY1 4U5 15.3409
156 5O2N FLC 15.3409
157 1N1D C2G 17.0543
158 5M7P ADP 18.1818
159 5AR0 GB8 18.1818
160 6G3R ADP 18.1818
161 5MW4 5JU 22.1591
162 5ZDK ATP 22.7273
Pocket No.: 2; Query (leader) PDB : 3GUZ; Ligand: PAF; Similar sites found with APoc: 152
This union binding pocket(no: 2) in the query (biounit: 3guz.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4G17 0VN None
2 4WQ2 3SU None
3 5O3Q CMP None
4 2Q1H AS4 None
5 5KSP GDP None
6 3W9R A8S 1.13636
7 4GLW 0XT 1.13636
8 4WUJ FMN 1.36054
9 2VZZ SCA 1.70455
10 3H78 BE2 1.70455
11 2UXI G50 1.70455
12 5L7G 6QE 1.70455
13 5HM3 649 2.27273
14 3BOS CDP 2.27273
15 6CC0 EWM 2.27273
16 1QXO FMN 2.27273
17 3C6K SPD 2.84091
18 1FCZ 156 2.84091
19 3C6K MTA 2.84091
20 4F07 FAD 2.84091
21 4AVB ACO 2.84091
22 6EAC ANP 2.84091
23 4RSE PLM 2.84091
24 4G1V FAD 2.84091
25 4NAT 2W5 3.125
26 4NAT ADP 3.125
27 3KMR EQN 3.40909
28 3VPH OXM 3.40909
29 1DKF BMS 3.40909
30 3RS8 APR 3.40909
31 5K13 6Q7 3.40909
32 3PP0 03Q 3.40909
33 4C3Y ANB 3.40909
34 3KMZ EQO 3.40909
35 3PCJ INO 3.40909
36 1RX0 FAD 3.40909
37 1OVD ORO 3.40909
38 1OVD FMN 3.40909
39 4TL6 ANP 3.40909
40 3PNL ADP 3.40909
41 1RV1 IMZ 3.52941
42 5N5S NAP 3.97727
43 2QZO KN1 3.97727
44 3HBN UDP 3.97727
45 5HYR EST 3.97727
46 2QA8 GEN 3.97727
47 5U8U FAD 3.97727
48 5WGD EST 3.97727
49 5DX3 EST 3.97727
50 1ICV FMN 3.97727
51 4TV1 36M 3.97727
52 4L2I FAD 3.97727
53 1YKI FMN 3.97727
54 1YKI NFZ 3.97727
55 1KQB FMN 3.97727
56 1KQB BEZ 3.97727
57 3G4Q MCH 4.10959
58 1CM0 COA 4.16667
59 5X3D 7XL 4.375
60 5WKC AUJ 4.54545
61 4C4A SAH 4.54545
62 6FBA D48 4.54545
63 3ZOD FMN 4.54545
64 3ZOD HQE 4.54545
65 4A01 2PN 4.54545
66 2I0G I0G 5.11364
67 1LDN NAD 5.11364
68 6CEP OXM 5.11364
69 6CEP NAD 5.11364
70 1TMX HGX 5.11364
71 3UNG ADP 5.11364
72 2YJD YJD 5.11364
73 5XDT ZI7 5.11364
74 1JAY NAP 5.11364
75 4IQY AR6 5.11364
76 5WSY 7UC 5.20231
77 1MID LAP 5.49451
78 4EKQ NPO 5.68182
79 1TV5 A26 5.68182
80 5BRE 4UZ 5.68182
81 3RG9 NDP 5.68182
82 3RG9 WRA 5.68182
83 3IQE F42 5.68182
84 3IQE H4M 5.68182
85 5FUB SAH 5.68182
86 1SDW IYT 5.68182
87 3FQ8 PMP 5.68182
88 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 6.25
89 5Y0N ATP 6.25
90 4BNU 9KQ 6.25
91 4Y30 SAH 6.25
92 4Y30 49L 6.25
93 2IV2 2MD 6.25
94 5JIY SAM 6.25
95 3D78 NBB 6.72269
96 4KQL 1SG 6.81818
97 4GA6 AMP 6.81818
98 4JWF SAH 6.81818
99 1F3L SAH 7.38636
100 2E2R 2OH 7.38636
101 3LSJ PLM COA 7.38636
102 3KDJ A8S 7.38636
103 1VLH PNS 7.51445
104 5EY9 5SV 7.95455
105 5T0K SAM 7.95455
106 3NMV PYV 7.95455
107 6CI7 ACP 7.95455
108 4EO3 FMN 7.95455
109 4NVQ SAH 7.95455
110 4NVQ 2OD 7.95455
111 3MJY FMN 7.95455
112 3MJY IJZ 7.95455
113 1T57 FMN 8.52273
114 3SWC SAH 8.52273
115 2RFI SAH 8.52273
116 1TED MYR 8.52273
117 5TUZ SAM 8.52273
118 5TUZ 7L6 8.52273
119 4LWP SAH 8.52273
120 1N1G BCP 8.52273
121 4L9Z COA 8.52273
122 5EF7 5OJ 9.09091
123 3IAE D7K 9.09091
124 4Y85 499 9.09091
125 4MN7 SME 9.39597
126 4M0R 644 9.65909
127 4X9X OLA 9.65909
128 2WG9 OCA 10
129 3K9W ADE 10.1604
130 3K9W 4PS 10.1604
131 1G8K MGD 10.2273
132 1RM6 PCD 10.2273
133 3SXN COA 10.2273
134 2E5A LAQ 10.2273
135 4NS3 NAD 10.2273
136 6EL3 NAP 10.2273
137 2HJ4 PNZ 10.3704
138 4O6M C5P 10.7955
139 4HWT 1B2 11.3636
140 2EW5 Y12 11.9318
141 5AVF TAU 11.9318
142 1N62 MCN 12.5
143 5CSD ACD 12.5786
144 4WOP CTP 12.8889
145 2C7G FAD 13.0682
146 1HYH NAD 14.2045
147 4RIF 3R2 14.7727
148 6H39 FGY 14.7727
149 1S17 GNR 16.4773
150 5KVS NAP 17.0455
151 3HRD MCN 22.1591
152 5IM3 DTP 31.25
Pocket No.: 3; Query (leader) PDB : 3GUZ; Ligand: PAF; Similar sites found with APoc: 101
This union binding pocket(no: 3) in the query (biounit: 3guz.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4LBP 1WG None
2 6CI9 NAP None
3 1Y7P RIP 1.13636
4 5VKM GAL SIA 1.70455
5 2ZE7 DST 1.70455
6 4M9Q GNP 1.70455
7 1ERB ETR 2.27273
8 1XSE NDP 2.27273
9 4WKB TDI 2.27273
10 1KDK DHT 2.27273
11 4POJ 2VP 2.84091
12 5F2T PLM 2.84091
13 4M8E 29V 2.84091
14 1Z06 GNP 2.84091
15 1UP7 NAD 2.84091
16 3W68 VIV 2.84091
17 2LBD REA 2.84091
18 3IAA TYD 2.84091
19 2RC5 FAD 2.84091
20 1VQ2 DDN 2.84091
21 2J59 GTP 2.97619
22 3IA4 MTX 3.08642
23 1V2X SAM 3.40909
24 1F5N GNP 3.40909
25 1BZY IMU 3.40909
26 4K26 NDP 3.40909
27 1XAP TTB 3.40909
28 4DM8 REA 3.40909
29 3Q9T FAY 3.40909
30 2Q37 3AL 3.40909
31 3E5P PPI 3.40909
32 6FRN FMN 3.40909
33 4O0L NDP 3.40909
34 5WM2 AMP 3.40909
35 5WM2 SAL 3.40909
36 4C0R GDS 3.40909
37 4Z9D NAD 3.42857
38 6CDG PRO GLY LEU TRP LYS SER 3.59281
39 1NRJ GTP 3.79747
40 5LXT 7AK 3.97727
41 5LXT GDP 3.97727
42 1EGD FAD 3.97727
43 4WKC BIG 3.97727
44 2BME GNP 3.97727
45 2YC5 6BC 4.54545
46 1Y1P NMN AMP PO4 4.54545
47 5H04 NAI 4.54545
48 1LDM NAD 4.54545
49 3JUQ AKD 4.54545
50 3JUQ AJD 4.54545
51 4JAL SAH 4.79042
52 1U3R 338 5.11364
53 4Z87 GDP 5.11364
54 1YKD CMP 5.11364
55 1YYE 196 5.11364
56 4J24 EST 5.11364
57 1PZL MYR 5.11364
58 4XU6 TDA 5.68182
59 6BMM OLB 5.68182
60 2HVW DDN 5.68182
61 4LHW GNP 5.74713
62 6A5Y 9CR 6.25
63 1V7Z CRN 6.25
64 3ANP DCC 6.25
65 3ANP DAO 6.25
66 1ZX5 LFR 6.33333
67 1MO9 FAD 6.81818
68 5NII FAD 6.81818
69 2QZT PLM 7.20721
70 1UDY FAD 7.38636
71 3FAL REA 7.5188
72 2F59 INI 7.64331
73 2W83 GTP 7.79221
74 1FM9 9CR 7.95455
75 1RHC F42 ACN 7.95455
76 1WOR RED 7.95455
77 6CIB ADP 7.95455
78 2FH5 GTP 9.09091
79 9LDB NAD 9.09091
80 9LDT NAD 9.09091
81 5V49 8WA 9.09091
82 5L2R MLA 9.65909
83 5CLO NS8 10.1695
84 5LGD PLM 10.7955
85 1LLF F23 11.3636
86 2ZAT NAP 11.3636
87 4GOJ GNP 11.6402
88 5NIU 8YZ 11.7188
89 2AK3 AMP 11.9318
90 5N2F 8HW 12.0968
91 4USQ FAD 13.0682
92 3UH0 TSB 13.6364
93 4I3V NAD 14.2045
94 2QE0 NAP 14.7727
95 4XDY NAI 15.9091
96 4IJP 1EH 15.9091
97 5C9J STE 18.1818
98 5ZI2 ADP 19.3182
99 3T34 GDP 20.4545
100 1HXD BTN 22.7273
101 1B8U OAA 23.8636
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