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Receptor
PDB id Resolution Class Description Source Keywords
1IGW 2.1 Å EC: 4.1.3.1 CRYSTAL STRUCTURE OF THE ISOCITRATE LYASE FROM THE A219C MUT ESCHERICHIA COLI ESCHERICHIA COLI BETA BARREL LYASE
Ref.: THE STRUCTURE AND DOMAIN ORGANIZATION OF ESCHERICHI ISOCITRATE LYASE. ACTA CRYSTALLOGR.,SECT.D V. 57 1209 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:441;
B:441;
C:441;
D:441;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PYR A:1444;
B:1445;
C:1446;
D:1447;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
88.062 C3 H4 O3 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IGW 2.1 Å EC: 4.1.3.1 CRYSTAL STRUCTURE OF THE ISOCITRATE LYASE FROM THE A219C MUT ESCHERICHIA COLI ESCHERICHIA COLI BETA BARREL LYASE
Ref.: THE STRUCTURE AND DOMAIN ORGANIZATION OF ESCHERICHI ISOCITRATE LYASE. ACTA CRYSTALLOGR.,SECT.D V. 57 1209 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1IGW - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6C4A - PYR C3 H4 O3 CC(=O)C(=O....
2 1F8I - SIN C4 H6 O4 C(CC(=O)O)....
3 6C4C - PYR C3 H4 O3 CC(=O)C(=O....
4 1IGW - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6C4A - PYR C3 H4 O3 CC(=O)C(=O....
2 1F8I - SIN C4 H6 O4 C(CC(=O)O)....
3 6C4C - PYR C3 H4 O3 CC(=O)C(=O....
4 1IGW - PYR C3 H4 O3 CC(=O)C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PYR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 F50 0.428571 0.6
5 2KT 0.411765 0.733333
6 AAE 0.411765 0.625
7 KIV 0.411765 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IGW; Ligand: PYR; Similar sites found with APoc: 120
This union binding pocket(no: 1) in the query (biounit: 1igw.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3IGO ANP 1.15207
2 3UXL CFI 1.30548
3 1DJX I3P 1.38249
4 1O68 KIV 1.45455
5 3EYA TDP 1.6129
6 2YIC TPP 1.6129
7 3S2U UD1 1.64384
8 5DEY 59T 1.6835
9 3QT6 2P0 1.80723
10 2P53 NNG 1.83246
11 1MS9 LAT 1.84332
12 4XPQ FUL 1.84332
13 2EXK XYS XYS 1.84332
14 2IGA XX3 1.91781
15 3RFA SAM 1.9802
16 6HOY TSN 1.98676
17 1FC4 AKB PLP 1.99501
18 3HQP OXL 2.07373
19 5O0J GLC 2.07373
20 3EMY IVA VAL VAL STA ALA STA 2.12766
21 1UUO ORO 2.15054
22 1UUO FMN 2.15054
23 1UUO BRF 2.15054
24 5GMD AGS 2.15385
25 2J62 GSZ 2.30415
26 1F52 ADP 2.30415
27 3KFC 61X 2.37154
28 3L4S NAD 2.38095
29 2F2H XTG 2.53456
30 1TB3 FMN 2.55682
31 6BQC LOP 2.61097
32 2GRU NAD 2.71739
33 4M26 ZZU 2.74725
34 4M26 SIN 2.74725
35 2VGD XYP XYP XYP FX3 2.75229
36 5TKL G3H 2.75482
37 6BFG FMN 2.75689
38 4XRZ SI6 2.76498
39 3NKS FAD 2.76498
40 3NUG NAD 2.83401
41 2Y7G AAE 2.83688
42 1P4C FMN 2.89474
43 2G50 PYR 2.99539
44 5UCD NAP 2.99539
45 5AEE NSQ 2.99539
46 2ZCQ B65 3.07167
47 2RDT FMN 3.10078
48 5YSQ INS 3.14685
49 2XG9 NOJ GLC 3.22581
50 5XWV 8H6 3.22581
51 2IYG FMN 3.22581
52 1RF6 S3P 3.27869
53 1RF6 GPJ 3.27869
54 5JIC ADP 3.2967
55 5T9C G3P 3.35821
56 2NX1 RP5 3.37079
57 2NX1 PEP 3.37079
58 1KW6 BPY 3.42466
59 4IPE ANP 3.45622
60 3N17 NAG NAG 3.6036
61 2WQP WQP 3.72493
62 1O7Q UDP 3.80623
63 1O7Q GAL NAG 3.80623
64 2A9G ARG 3.82775
65 1OF4 BMA BMA BMA BMA BMA 3.91061
66 2JG1 ANP 3.93939
67 2WBP SIN 4.18994
68 2WBP ZZU 4.18994
69 4UIB GWX 4.23453
70 4I54 1C1 4.24929
71 3JU6 ARG 4.32432
72 1EM6 NBG 4.37788
73 2HSA FMN 4.47761
74 2QUN FUD 4.48276
75 1TV5 FMN 4.60829
76 1UNB AKG 4.82315
77 4BUZ OCZ 4.87805
78 2TPS TPS 5.28634
79 4HK8 XYP XYP XYP XYP XYP XYP 5.29101
80 1GTE IUR 5.52995
81 1GTE FMN 5.52995
82 4PXL NAD 5.52995
83 3BQF SSM 5.6701
84 2YAJ 4HP 5.81395
85 5WS9 ATP 6.2212
86 2JBM SRT 6.35452
87 1M5W DXP 6.58436
88 4N02 FNR 6.72269
89 3QKT ANP 6.78466
90 1OFD FMN 6.91244
91 1M3U KPL 7.19697
92 4K55 H6P 7.25806
93 5OJI ISN 7.30769
94 5OJI NAP 7.30769
95 5M1Z 6LW AHR 7.35695
96 3VZS NAP 7.393
97 4R74 F6P 7.47664
98 2F6U CIT 7.69231
99 4YFB PAC 7.86517
100 2DUA OXL 7.93103
101 1W8S FBP 7.98479
102 2C29 DQH 8.30861
103 2C29 NAP 8.30861
104 3FW3 ETS 8.64662
105 4KWI NAP 8.74525
106 4KWI 1TJ 8.74525
107 5YF9 NIO 8.84956
108 4EWN 0VR 9.09091
109 6FYV 3NG 9.19881
110 4XJC TTP 9.60452
111 3EM0 CHD 10.1449
112 5WBF LAC 10.3704
113 3O9L LPN 12.0482
114 1M1B SPV 13.8983
115 2ZE3 AKG 16
116 3B8I OXL 17.0732
117 4DC2 ADE 25
118 3M0J OAF 28.9902
119 1O5Q PYR 38.0328
120 1XG4 ICT 38.3051
Pocket No.: 2; Query (leader) PDB : 1IGW; Ligand: PYR; Similar sites found with APoc: 58
This union binding pocket(no: 2) in the query (biounit: 1igw.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4JB1 NAP 1.47059
2 4JB1 FAD 1.47059
3 3GE7 AFQ 1.81347
4 4IP7 FLC 1.84332
5 4POW OP1 1.88679
6 4L9Z COA 2.0649
7 2C91 NAP 2.07101
8 3UES DFU 2.07373
9 4KCT PYR 2.07373
10 3X0Y FMN 2.15827
11 1GZ4 ATP 2.30415
12 1N4Q MGM 2.65252
13 4OUE IPT 2.76498
14 3WRB GDE 2.87081
15 1PG4 COA 2.99539
16 1PG4 PRX 2.99539
17 2RDT 2RD 3.10078
18 3AAQ ARU 3.11615
19 1YOK P6L 3.125
20 4JYD SAH 3.16092
21 4R3U 3HC 3.16456
22 4R3U 3KK 3.16456
23 4KBS PX2 3.25581
24 3KC1 2T6 3.2641
25 5JIC N7E 3.2967
26 3VDB 149 3.45622
27 2GJN FMN 3.65854
28 1RRV TYD 3.68664
29 3H78 BE2 3.89972
30 1SJD NPG 4.07609
31 1KBJ FMN 4.36893
32 4XYM COA 4.37788
33 2VHW NAI 4.77454
34 6EXF LYS 4.83871
35 2E7Z MGD 4.83871
36 2ZFZ ARG 5.06329
37 2ET1 GLV 5.47264
38 1DJN FMN 5.52995
39 1AL8 FMN 5.57103
40 2AMT GPP 5.66038
41 4U82 FPS 5.85938
42 2Q8M AMP 6.0241
43 4TQK NAG 6.65025
44 6EQS BV8 6.90909
45 3RIY NAD 6.95971
46 3ATY FMN 7.12401
47 2IHK CSF 7.5188
48 1F8Y 5MD 7.64331
49 1GQG DCD 8
50 5D2H AKG 8.83392
51 2J4K U5P 8.84956
52 1IK4 PGH 9.86842
53 5KXQ GDP 10.1695
54 4TXE 38F 12.2449
55 2V2V V12 15.8672
56 3QUR ADP 17.1329
57 3QUR FM4 17.1329
58 2FLI DX5 19.5455
Pocket No.: 3; Query (leader) PDB : 1IGW; Ligand: PYR; Similar sites found with APoc: 36
This union binding pocket(no: 3) in the query (biounit: 1igw.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1F1V DHY 1.54799
2 3ZXR P3S 1.6129
3 3ZXR IQ1 1.6129
4 3WUG XYP 1.91693
5 1DFO PLG 1.91847
6 5MB4 NAG 1.99501
7 5GMD DP6 2.15385
8 1ZQ5 NAP 2.16718
9 1ZQ5 E04 2.16718
10 1KOR ARG 2.25
11 1KOR ANP 2.25
12 1KOR SIN 2.25
13 1U1F 183 2.73438
14 1M21 PHE CSI LEU PHA 2.76498
15 4QIJ 1HA 2.99401
16 2GLX NDP 3.01205
17 1JQ3 AAT 3.37838
18 1IZE IVA VAL VAL STA ALA STA 4.02477
19 3WGC PLG 4.10557
20 4K2G 1OQ 4.11765
21 5WKC FAD 4.14747
22 3B00 16A 4.41176
23 5DRB 5FJ 4.46735
24 4Z87 GDP 4.60829
25 5G3U FDA 4.72813
26 1UNB PN1 4.82315
27 1YRX FMN 6.61157
28 6FE1 V14 6.61479
29 4C5N PXL 8.69565
30 4C5N ACP 8.69565
31 5NBW 8SK 9.34579
32 2Q3O FMN 9.46292
33 4UP4 GAL NAG 12.7182
34 3EXS 5RP 13.1222
35 1XON PIL 15.4728
36 1UGX GAL MGC 16.5414
Pocket No.: 4; Query (leader) PDB : 1IGW; Ligand: PYR; Similar sites found with APoc: 20
This union binding pocket(no: 4) in the query (biounit: 1igw.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4A0M NAD 1.84332
2 2YAB AMP 1.93906
3 4YUS FMN 2.09424
4 4O8O AHR 2.34375
5 5MZI FYK 2.53456
6 5MZI FAD 2.53456
7 3FPF TNA 2.68456
8 3FPF MTA 2.68456
9 4AMF ACP 2.99539
10 4XUC SAM 3.21101
11 4XUC 43G 3.21101
12 6DVH FMN 3.80711
13 6ECG PM9 3.91705
14 6A1G 9OL 5
15 1QIN GIP 5.46448
16 3WXM GTP 5.52995
17 2BJU IH4 7.14286
18 1MEX RAC 8.92019
19 1XCL SAH 10.6383
20 3OVR 5SP 14.4737
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