Receptor
PDB id Resolution Class Description Source Keywords
3RET 1.79 Å EC: 4.1.99.- SALICYLATE AND PYRUVATE BOUND STRUCTURE OF THE ISOCHORISMATE LYASE K42E MUTANT FROM PSEUDOMONAS AERUGIONSA PSEUDOMONAS AERUGINOSA INTERTWINED DIMER LYASE MUTASE
Ref.: PH DEPENDENCE OF CATALYSIS BY PSEUDOMONAS AERUGINOS ISOCHORISMATE-PYRUVATE LYASE: IMPLICATIONS FOR TRAN STATE STABILIZATION AND THE ROLE OF LYSINE 42. BIOCHEMISTRY V. 50 7198 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PYR A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
88.062 C3 H4 O3 CC(=O...
SAL A:201;
B:201;
Valid;
Valid;
none;
none;
submit data
138.121 C7 H6 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RET 1.79 Å EC: 4.1.99.- SALICYLATE AND PYRUVATE BOUND STRUCTURE OF THE ISOCHORISMATE LYASE K42E MUTANT FROM PSEUDOMONAS AERUGIONSA PSEUDOMONAS AERUGINOSA INTERTWINED DIMER LYASE MUTASE
Ref.: PH DEPENDENCE OF CATALYSIS BY PSEUDOMONAS AERUGINOS ISOCHORISMATE-PYRUVATE LYASE: IMPLICATIONS FOR TRAN STATE STABILIZATION AND THE ROLE OF LYSINE 42. BIOCHEMISTRY V. 50 7198 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3REM - SAL C7 H6 O3 c1ccc(c(c1....
2 2H9D - PYR C3 H4 O3 CC(=O)C(=O....
3 3RET - SAL C7 H6 O3 c1ccc(c(c1....
4 3HGX - SAL C7 H6 O3 c1ccc(c(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3REM - SAL C7 H6 O3 c1ccc(c(c1....
2 2H9D - PYR C3 H4 O3 CC(=O)C(=O....
3 3RET - SAL C7 H6 O3 c1ccc(c(c1....
4 3HGX - SAL C7 H6 O3 c1ccc(c(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3REM - SAL C7 H6 O3 c1ccc(c(c1....
2 2H9D - PYR C3 H4 O3 CC(=O)C(=O....
3 3RET - SAL C7 H6 O3 c1ccc(c(c1....
4 3HGX - SAL C7 H6 O3 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PYR; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 KIV 0.411765 0.785714
5 AAE 0.411765 0.625
6 2KT 0.411765 0.733333
Ligand no: 2; Ligand: SAL; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 SAL 1 1
2 PHT 0.576923 0.636364
3 JKE 0.516129 0.625
4 DBH 0.5 0.869565
5 3HA 0.470588 0.633333
6 GRE 0.466667 0.909091
7 3GQ 0.419355 0.636364
8 GTQ 0.411765 0.952381
9 DOB 0.4 0.952381
10 CAQ 0.4 0.681818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RET; Ligand: PYR; Similar sites found: 140
This union binding pocket(no: 1) in the query (biounit: 3ret.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ECM TSA 0.00000006645 0.66159 None
2 2GBB CIT 0.00001378 0.50668 None
3 4H07 IPH 0.001018 0.46555 None
4 1JGS SAL 0.0003514 0.44964 None
5 4OIV XX9 0.004344 0.44614 None
6 2F67 12B 0.004375 0.44286 None
7 5IF4 6AK 0.004602 0.44273 None
8 2Q8H TF4 0.006112 0.44172 None
9 2BJ4 OHT 0.002256 0.43566 None
10 5AAV GW5 0.01446 0.43193 None
11 2QE4 JJ3 0.01494 0.42898 None
12 3E8T UQ8 0.01911 0.42569 None
13 4AIG FLX 0.003894 0.42526 None
14 4F4S EFO 0.006683 0.42363 None
15 2E2R 2OH 0.01154 0.42088 None
16 5CSD ACD 0.01273 0.41987 None
17 3HW5 AMP 0.00931 0.41965 None
18 1UO5 PIH 0.01203 0.41699 None
19 5N18 8HZ 0.0105 0.41674 None
20 3QCJ NX4 0.008331 0.41603 None
21 4MGA 27L 0.01351 0.41581 None
22 3CH6 311 0.0419 0.41237 None
23 3CH6 NAP 0.0419 0.41237 None
24 1Q3A NGH 0.009226 0.4119 None
25 2WCJ M21 0.009075 0.41112 None
26 3ET1 ET1 0.006499 0.41056 None
27 1RL4 BL5 0.01542 0.40971 None
28 3KO0 TFP 0.01067 0.4091 None
29 3R9V DXC 0.01333 0.40889 None
30 5IXH OTP 0.03021 0.4069 None
31 5LJ0 6XX 0.01303 0.40683 None
32 2ALG HP6 0.01144 0.40474 None
33 2ALG DAO 0.01145 0.40473 None
34 4Q0K GA3 0.007051 0.40472 None
35 1VR0 3SL 0.003583 0.40441 None
36 3RV5 DXC 0.008985 0.40352 None
37 3UUD EST 0.007953 0.40236 None
38 2VWA PTY 0.02412 0.40109 None
39 3OGN 3OG 0.006536 0.40014 None
40 4QEK GLC 0.01699 0.4 None
41 3BQD DAY 0.006785 0.41532 1.9802
42 1ATL 0QI 0.009606 0.40996 1.9802
43 4P6X HCY 0.008639 0.40867 1.9802
44 1NHZ 486 0.01074 0.40768 1.9802
45 4LSJ LSJ 0.01071 0.40608 1.9802
46 2WPX ACO 0.01089 0.4022 1.9802
47 3GGF GVD 0.008387 0.40131 1.9802
48 1J39 UPG 0.02089 0.40116 1.9802
49 1OVD FMN 0.03187 0.40112 1.9802
50 4DHY S41 0.01608 0.4025 2.9703
51 5V4R MGT 0.006058 0.43778 3.9604
52 3WMX THR 0.01613 0.41879 3.9604
53 1M1B SPV 0.0106 0.41474 3.9604
54 2ZXG S23 0.01131 0.41121 3.9604
55 1U6R IOM 0.01374 0.40982 3.9604
56 4IDT T28 0.005926 0.40267 3.9604
57 2YJD YJD 0.009448 0.4011 3.9604
58 3WYJ H78 0.007756 0.45147 4.9505
59 1N13 AG2 0.004671 0.43518 4.9505
60 4NKW PLO 0.002657 0.43039 4.9505
61 2UXI G50 0.0006611 0.42788 4.9505
62 2QQC AG2 0.007703 0.42054 4.9505
63 3KXC PLM 0.007334 0.41865 4.9505
64 3CV2 COA 0.01977 0.40262 4.9505
65 2A3I C0R 0.002166 0.43839 5.94059
66 5L7G 6QE 0.002669 0.43598 5.94059
67 3KC1 2T6 0.004518 0.4198 5.94059
68 4LZJ 22H 0.008908 0.41465 5.94059
69 5HCV 60R 0.001348 0.40777 5.94059
70 1KI6 AHU 0.01247 0.40552 5.94059
71 1ONX ASP 0.01706 0.40321 5.94059
72 3N7S 3N7 0.007027 0.43245 6.25
73 3TL1 JRO 0.003881 0.43542 6.93069
74 4QWT ACD 0.005108 0.42762 6.93069
75 4OYA 1VE 0.02569 0.42359 6.93069
76 2Q1H AS4 0.004356 0.42052 6.93069
77 4UCC ZKW 0.01836 0.41627 6.93069
78 4ORM FMN 0.03988 0.4141 6.93069
79 4ORM 2V6 0.03988 0.4141 6.93069
80 4ORM ORO 0.03988 0.4141 6.93069
81 3PE2 E1B 0.03186 0.40741 6.93069
82 4JB1 NAP 0.03772 0.40679 6.93069
83 4JB1 FAD 0.03898 0.40679 6.93069
84 2QQD AG2 0.004907 0.43034 7.92079
85 2EVL GAL SPH EIC 0.02212 0.42097 7.92079
86 1FM9 9CR 0.006789 0.41352 7.92079
87 1DKF OLA 0.004844 0.41208 7.92079
88 4M8E 29V 0.009472 0.41024 7.92079
89 4POJ 2VP 0.01109 0.40862 7.92079
90 3FAL REA 0.005943 0.40807 7.92079
91 5LI1 ANP 0.009722 0.40804 7.92079
92 3WCA FPS 0.01419 0.40652 7.92079
93 2YHW BM3 0.0189 0.40577 7.92079
94 1FM9 570 0.01983 0.40476 7.92079
95 3DTU DXC 0.02177 0.40186 7.92079
96 3DSK T25 0.01237 0.40144 7.92079
97 5IR4 ZPE 0.03893 0.40131 7.92079
98 3KP6 SAL 0.000293 0.50072 8.91089
99 3AQT RCO 0.005145 0.4345 8.91089
100 2HHP FLC 0.01087 0.43356 8.91089
101 5BYZ 4WE 0.006804 0.42726 8.91089
102 1NP7 FAD 0.007616 0.42358 8.91089
103 3B9Z CO2 0.001055 0.47286 9.90099
104 3TDC 0EU 0.003963 0.4672 9.90099
105 1BRW URA 0.005978 0.42776 9.90099
106 3V49 PK0 0.005629 0.42408 9.90099
107 2AX9 BHM 0.0237 0.41042 9.90099
108 3D78 NBB 0.02003 0.40909 9.90099
109 3EWC MCF 0.005246 0.42553 10.8911
110 1MGP PLM 0.01548 0.40471 10.8911
111 4FLP JQ1 0.0204 0.40097 10.8911
112 4YNU FAD 0.04452 0.40078 10.8911
113 2Q0D ATP 0.02458 0.40021 10.8911
114 2FP2 TSA 0.0000004554 0.60326 11.8812
115 3LSJ COA PLM 0.001183 0.45605 11.8812
116 3LSJ PLM COA 0.004298 0.43413 11.8812
117 3UPY FOM 0.01159 0.4109 11.8812
118 4V3I ASP LEU THR ARG PRO 0.01521 0.40957 11.8812
119 4TWP AXI 0.02921 0.4085 11.8812
120 2FDW D3G 0.01538 0.40106 12.8713
121 1T0S BML 0.006222 0.42356 13.8614
122 1I0B PEL 0.004716 0.451 14.8515
123 5JNN 6LM 0.009262 0.41231 14.8515
124 3W54 RNB 0.00344 0.40621 14.8515
125 1BGQ RDC 0.02067 0.40008 14.8515
126 1UOU CMU 0.0005304 0.45536 15.8416
127 4U82 FPS 0.003393 0.42746 16.8317
128 2J8C SPO 0.03557 0.41732 16.8317
129 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.01315 0.40912 16.8317
130 1GEG GLC 0.0161 0.42751 17.8218
131 2D5Z L35 0.02719 0.42898 18.8119
132 3MDV CL6 0.02372 0.40329 18.8119
133 1SR7 MOF 0.003502 0.44251 19.802
134 2W1A TSA 0.0005261 0.44552 20
135 3RGA ILD 0.01089 0.40898 25.7426
136 1EM6 CP4 0.006884 0.46889 30.6931
137 1YOK P6L 0.01685 0.41386 32.6733
138 1XVB BHL BHL 0.01267 0.40444 32.6733
139 3W68 VIV 0.01369 0.40273 35.6436
140 3P9T TCL 0.0003883 0.47264 38.6139
Pocket No.: 2; Query (leader) PDB : 3RET; Ligand: SAL; 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: 3ret.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3RET; Ligand: SAL; Similar sites found: 138
This union binding pocket(no: 3) in the query (biounit: 3ret.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ECM TSA 0.00000006645 0.66159 None
2 2GBB CIT 0.00001378 0.50668 None
3 4H07 IPH 0.001018 0.46555 None
4 4OIV XX9 0.004344 0.44614 None
5 2F67 12B 0.004375 0.44286 None
6 5IF4 6AK 0.004602 0.44273 None
7 2BJ4 OHT 0.002256 0.43566 None
8 5AAV GW5 0.01446 0.43193 None
9 2QE4 JJ3 0.01494 0.42898 None
10 3E8T UQ8 0.01911 0.42569 None
11 5CSD ACD 0.01273 0.41987 None
12 3HW5 AMP 0.00931 0.41965 None
13 5N18 8HZ 0.0105 0.41674 None
14 3QCJ NX4 0.008331 0.41603 None
15 4MGA 27L 0.01351 0.41581 None
16 3KFC 61X 0.01373 0.4125 None
17 3CH6 NAP 0.0419 0.41237 None
18 3CH6 311 0.0419 0.41237 None
19 4QJR PIZ 0.01089 0.41199 None
20 2WCJ M21 0.009075 0.41112 None
21 3ET1 ET1 0.006499 0.41056 None
22 3R9V DXC 0.01333 0.40889 None
23 3OGN 3OG 0.006536 0.40839 None
24 5IXH OTP 0.03021 0.4069 None
25 5LJ0 6XX 0.01303 0.40683 None
26 1VR0 3SL 0.003519 0.40488 None
27 2ALG HP6 0.01145 0.40473 None
28 2ALG DAO 0.01145 0.40473 None
29 4Q0K GA3 0.007051 0.40472 None
30 3RV5 DXC 0.008985 0.40352 None
31 3UUD EST 0.007953 0.40236 None
32 3BQD DAY 0.006785 0.41532 1.9802
33 1ATL 0QI 0.009606 0.40996 1.9802
34 4P6X HCY 0.008639 0.40867 1.9802
35 1NHZ 486 0.009074 0.40768 1.9802
36 4LSJ LSJ 0.01071 0.40608 1.9802
37 2WPX ACO 0.01089 0.4022 1.9802
38 3GGF GVD 0.008387 0.40131 1.9802
39 1J39 UPG 0.02089 0.40116 1.9802
40 1OVD ORO 0.03187 0.40112 1.9802
41 1OVD FMN 0.03187 0.40112 1.9802
42 3GN8 DEX 0.004883 0.42015 2.9703
43 4DHY S41 0.01608 0.4025 2.9703
44 5V4R MGT 0.006058 0.43778 3.9604
45 3WMX THR 0.01613 0.41879 3.9604
46 4BNU 9KQ 0.006622 0.41752 3.9604
47 2ZXG S23 0.01131 0.41121 3.9604
48 4IDT T28 0.005926 0.41032 3.9604
49 2FV5 541 0.02052 0.40403 3.9604
50 2YJD YJD 0.009448 0.4011 3.9604
51 3WYJ H78 0.007756 0.45147 4.9505
52 1N13 AG2 0.004671 0.43518 4.9505
53 4NKW PLO 0.002657 0.43039 4.9505
54 2UXI G50 0.0006611 0.42788 4.9505
55 3KXC PLM 0.007334 0.41865 4.9505
56 3CV2 COA 0.01977 0.40262 4.9505
57 2A3I C0R 0.002166 0.43839 5.94059
58 5L7G 6QE 0.002669 0.43598 5.94059
59 3KC1 2T6 0.004518 0.4198 5.94059
60 4LZJ 22H 0.008908 0.41465 5.94059
61 3QUZ QUV 0.02938 0.41387 5.94059
62 5HCV 60R 0.001348 0.40777 5.94059
63 2B9F ADP 0.008958 0.40418 5.94059
64 3N7S 3N7 0.007027 0.43245 6.25
65 4QWT ACD 0.005108 0.42762 6.93069
66 4OYA 1VE 0.02569 0.42359 6.93069
67 2Q1H AS4 0.004356 0.42052 6.93069
68 2GQT FAD 0.02623 0.41785 6.93069
69 4UCC ZKW 0.01836 0.41627 6.93069
70 2PVN P63 0.01094 0.41468 6.93069
71 4ORM ORO 0.03988 0.4141 6.93069
72 4ORM FMN 0.03988 0.4141 6.93069
73 4ORM 2V6 0.03988 0.4141 6.93069
74 3PE2 E1B 0.03186 0.40741 6.93069
75 4JB1 FAD 0.03898 0.40679 6.93069
76 4JB1 NAP 0.03772 0.40679 6.93069
77 4G6I RS3 0.02718 0.40038 6.93069
78 1HSK FAD 0.03171 0.40024 6.93069
79 2QQD AG2 0.004907 0.43034 7.92079
80 2EVL GAL SPH EIC 0.02212 0.42097 7.92079
81 3FAL LO2 0.01383 0.41357 7.92079
82 1FM9 9CR 0.006789 0.41352 7.92079
83 2A1L PCW 0.02396 0.41286 7.92079
84 1DKF OLA 0.004844 0.41208 7.92079
85 1FBY REA 0.009706 0.41135 7.92079
86 4M8E 29V 0.009472 0.41024 7.92079
87 4POJ 2VP 0.01109 0.40862 7.92079
88 3FAL REA 0.005943 0.40807 7.92079
89 5LI1 ANP 0.009722 0.40804 7.92079
90 3WCA FPS 0.01419 0.40652 7.92079
91 1FM9 570 0.01983 0.40476 7.92079
92 3DTU DXC 0.02177 0.40186 7.92079
93 3QKD HI0 0.01675 0.40165 7.92079
94 3DSK T25 0.01237 0.40144 7.92079
95 5IR4 ZPE 0.03893 0.40131 7.92079
96 3KP6 SAL 0.000293 0.50072 8.91089
97 5BYZ 4WE 0.006804 0.42726 8.91089
98 1NP7 FAD 0.007616 0.42358 8.91089
99 3T58 FAD 0.0209 0.40365 8.91089
100 1BRW URA 0.005978 0.42776 9.90099
101 2AMV BIN 0.01785 0.42501 9.90099
102 3V49 PK0 0.005629 0.42408 9.90099
103 2AX9 BHM 0.0237 0.41042 9.90099
104 3D78 NBB 0.02003 0.40909 9.90099
105 3EWC MCF 0.005246 0.42553 10.8911
106 1MGP PLM 0.01548 0.40471 10.8911
107 4FLP JQ1 0.0204 0.40097 10.8911
108 4YNU FAD 0.04452 0.40078 10.8911
109 2Q0D ATP 0.02458 0.40021 10.8911
110 2FP2 TSA 0.0000004554 0.60326 11.8812
111 3LSJ COA PLM 0.001183 0.45605 11.8812
112 3LSJ PLM COA 0.004298 0.43413 11.8812
113 4V3I ASP LEU THR ARG PRO 0.01521 0.40957 11.8812
114 4TWP AXI 0.02921 0.4085 11.8812
115 1S17 GNR 0.01022 0.40346 11.8812
116 2FDW D3G 0.01538 0.40106 12.8713
117 1T0S BML 0.006222 0.42356 13.8614
118 3W54 RNB 0.00344 0.42319 14.8515
119 5JNN 6LM 0.009262 0.41231 14.8515
120 4GUT FAD 0.04258 0.40332 14.8515
121 4U82 FPS 0.003393 0.42746 16.8317
122 2J8C SPO 0.03557 0.41732 16.8317
123 2J8C U10 0.03557 0.41732 16.8317
124 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.01315 0.40912 16.8317
125 1GEG GLC 0.0161 0.42751 17.8218
126 2D5Z L35 0.02719 0.42898 18.8119
127 3MDV CL6 0.02372 0.40329 18.8119
128 1SR7 MOF 0.003502 0.44251 19.802
129 4OAR 2S0 0.004848 0.42029 19.802
130 3RGA ILD 0.01089 0.40898 25.7426
131 4I6G FAD 0.008151 0.41798 27.7228
132 2ZCQ B65 0.03749 0.40298 27.7228
133 1EM6 CP4 0.006884 0.46889 30.6931
134 1XVB BHL 0.01572 0.41839 32.6733
135 1YOK P6L 0.01685 0.41386 32.6733
136 1YUC EPH 0.01479 0.40421 32.6733
137 3W68 VIV 0.01369 0.40273 35.6436
138 3P9T TCL 0.0003883 0.47264 38.6139
Pocket No.: 4; Query (leader) PDB : 3RET; Ligand: PYR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3ret.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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