Receptor
PDB id Resolution Class Description Source Keywords
4JGP 2.03 Å EC: 2.7.13.3 THE CRYSTAL STRUCTURE OF SPORULATION KINASE D SENSOR DOMAIN BACILLUS SUBTILIS SUBSP IN COMPLEX WITH PYRUVATE AT 2.0A RE BACILLUS SUBTILIS SUBSP. SUBTILIS PAS-LIKE FOLD HISTIDINE KINASE EXTRACYTOPLASMIC ALPHA-BETSTRUCTURE STRUCTURAL GENOMICS MIDWEST CENTER FOR STRUCTURGENOMICS MCSG PSI-BIOLOGY TRANSFERASE
Ref.: INSIGHT INTO THE SPORULATION PHOSPHORELAY: CRYSTAL OF THE SENSOR DOMAIN OF BACILLUS SUBTILIS HISTIDINE KIND. PROTEIN SCI. V. 22 564 2013
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...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JGP 2.03 Å EC: 2.7.13.3 THE CRYSTAL STRUCTURE OF SPORULATION KINASE D SENSOR DOMAIN BACILLUS SUBTILIS SUBSP IN COMPLEX WITH PYRUVATE AT 2.0A RE BACILLUS SUBTILIS SUBSP. SUBTILIS PAS-LIKE FOLD HISTIDINE KINASE EXTRACYTOPLASMIC ALPHA-BETSTRUCTURE STRUCTURAL GENOMICS MIDWEST CENTER FOR STRUCTURGENOMICS MCSG PSI-BIOLOGY TRANSFERASE
Ref.: INSIGHT INTO THE SPORULATION PHOSPHORELAY: CRYSTAL OF THE SENSOR DOMAIN OF BACILLUS SUBTILIS HISTIDINE KIND. PROTEIN SCI. V. 22 564 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4JGO - PYR C3 H4 O3 CC(=O)C(=O....
2 4JGP - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4JGO - PYR C3 H4 O3 CC(=O)C(=O....
2 4JGP - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4JGO - PYR C3 H4 O3 CC(=O)C(=O....
2 4JGP - PYR C3 H4 O3 CC(=O)C(=O....
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JGP; Ligand: PYR; Similar sites found: 151
This union binding pocket(no: 1) in the query (biounit: 4jgp.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5I2E 67D 0.0007032 0.51834 None
2 1AV5 AP2 0.00006029 0.45886 None
3 5L0U 660 0.003984 0.45451 None
4 4RJD TFP 0.01195 0.4066 None
5 4EKQ NPO 0.02141 0.40228 None
6 2WL5 COA 0.0175 0.41579 0.921659
7 4O9C COA 0.01242 0.42008 1.01781
8 5C1P ADP 0.01084 0.42091 1.38249
9 4RFR RHN 0.005925 0.43422 1.47783
10 2WBV SIA 0.01553 0.41791 1.5873
11 5CEO 50D 0.01221 0.4158 1.84332
12 2VSU ACO 0.01592 0.41077 1.84332
13 4WB6 ATP 0.02597 0.41059 1.84332
14 4JBI NDP 0.0281 0.40762 1.84332
15 2VSS ACO 0.02138 0.40409 1.84332
16 5IXH OTP 0.01255 0.44359 1.86335
17 5BVB DOG 0.02396 0.40072 2.27273
18 5W2I I3P 0.0008879 0.48467 2.30415
19 5W2I ADP 0.0008879 0.48467 2.30415
20 3PE2 E1B 0.01869 0.43653 2.30415
21 3OND ADN 0.02452 0.43306 2.30415
22 4CNK FAD 0.04152 0.4126 2.30415
23 4JR7 GNP 0.01726 0.40961 2.30415
24 4U7W NDP 0.03295 0.40682 2.30415
25 1CBK ROI 0.009394 0.40639 2.5
26 3N1S 5GP 0.0002755 0.43697 2.52101
27 5FIT AP2 0.0003056 0.43528 2.72109
28 4B7H NDP 0.003535 0.44568 2.76498
29 5U3B 7TD 0.01197 0.43327 2.76498
30 2ZE3 AKG 0.005234 0.41799 2.76498
31 2WTX UDP 0.04095 0.4091 2.76498
32 4PVD NDP 0.02999 0.40833 2.76498
33 5IBE 69M 0.04618 0.40827 2.76498
34 2WTX VDO 0.04751 0.40751 2.76498
35 2BRY FAD 0.0469 0.40578 2.76498
36 4D4U FUC GAL 0.01617 0.40134 2.76498
37 2J0W ADP 0.01223 0.41604 2.89532
38 2GJ5 VD3 0.02457 0.42375 3.08642
39 4CS9 AMP 0.002479 0.43503 3.1746
40 4O4F ATP 0.001561 0.47301 3.22581
41 4O4F IHP 0.001676 0.47301 3.22581
42 1JJE BYS 0.002781 0.45396 3.22581
43 2XMY CDK 0.02804 0.43855 3.22581
44 1W2D ADP 0.0005893 0.43518 3.22581
45 5KL0 G16 0.003285 0.43472 3.22581
46 1Q9I TEO 0.04778 0.4218 3.22581
47 4UAL 3FV 0.009765 0.42172 3.22581
48 1TZD ADP 0.004315 0.41875 3.22581
49 5M67 NAD 0.0475 0.4164 3.22581
50 5M67 3D1 0.04878 0.41564 3.22581
51 4BKJ STI 0.0213 0.41415 3.22581
52 4YNM SAM 0.02126 0.40235 3.22581
53 1YQC GLV 0.002846 0.43581 3.52941
54 1OC7 MA3 0.007611 0.44809 3.68664
55 3X01 AMP 0.001534 0.44313 3.68664
56 5BO9 SIA GAL NGS 0.01291 0.4367 3.68664
57 4EN4 GT1 0.03167 0.41836 3.68664
58 4EN4 GT0 0.03167 0.41836 3.68664
59 5JCA FAD 0.04366 0.41303 3.68664
60 2QK4 ATP 0.009841 0.41029 3.68664
61 2AMT GPP 0.03106 0.40509 3.77358
62 5IXG OTP 0.02862 0.42694 4.14201
63 5COU ATP 0.004374 0.43826 4.14747
64 5UIU 8CG 0.01457 0.4304 4.14747
65 3FEI CTM 0.01291 0.42264 4.14747
66 2RFI SAH 0.009792 0.41902 4.14747
67 1GP6 QUE 0.02317 0.41358 4.14747
68 5TUZ SAM 0.04185 0.40964 4.14747
69 5TUZ 7L6 0.04185 0.40964 4.14747
70 1GP6 SIN 0.02679 0.40896 4.14747
71 1GP6 DH2 0.02679 0.40896 4.14747
72 3FW4 CAQ 0.03286 0.40471 4.49438
73 2QZT PLM 0.02456 0.41432 4.5045
74 2Q7D ANP 0.001761 0.47239 4.60829
75 4IX4 ADP 0.01005 0.42429 4.60829
76 3VSV XYS 0.005104 0.42381 4.60829
77 4OMJ 2TX 0.02999 0.41443 4.60829
78 5D4V SAH 0.01852 0.41402 4.60829
79 5G3U FDA 0.03834 0.41362 4.60829
80 4YRY FAD 0.04402 0.41285 4.60829
81 3DLS ADP 0.01345 0.41029 4.60829
82 1O9U ADZ 0.01597 0.40302 4.60829
83 1EU1 GLC 0.01826 0.40112 4.60829
84 1NCQ W11 0.02653 0.40043 4.60829
85 4XBA GMP 0.0001973 0.43957 5
86 4XBA 5GP 0.0003896 0.42047 5
87 2IF8 ADP 0.000515 0.45661 5.06912
88 5C4L 4XR 0.01505 0.42883 5.06912
89 1QHO ABD 0.03713 0.40409 5.06912
90 1HK8 DGT 0.02486 0.40234 5.06912
91 4WN5 MVC 0.003899 0.44995 5.21739
92 5C79 PBU 0.01285 0.40031 5.33333
93 5JZJ AN2 0.009526 0.42209 5.52995
94 5LI1 ANP 0.01294 0.4206 5.52995
95 2DKD NG1 0.004816 0.40235 5.52995
96 1JPA ANP 0.01569 0.40214 5.52995
97 4YSX FAD 0.01659 0.4362 5.99078
98 3T1A 5MA 0.01338 0.4151 5.99078
99 5UL5 8D7 0.04329 0.40909 5.99078
100 5UL5 PLM 0.04329 0.40909 5.99078
101 2PTZ PAH 0.01665 0.40678 5.99078
102 4M69 ANP 0.01766 0.41239 6.38978
103 1DWK OXL 0.003796 0.42653 6.41026
104 5C03 AGS 0.006347 0.43118 6.45161
105 4P5Z Q7M 0.02731 0.41935 6.45161
106 4XSU UDP 0.0394 0.40082 6.45161
107 4XSU GLC 0.0394 0.40082 6.45161
108 4UCC ZKW 0.001914 0.43972 6.91244
109 3AVR OGA 0.01127 0.40158 6.91244
110 2ZE7 AMP 0.03757 0.40035 6.91244
111 5DXT 5H5 0.007273 0.43001 7.37327
112 5A3T MMK 0.0314 0.41058 7.37327
113 4MO2 FDA 0.04427 0.40956 7.37327
114 4DC2 ADE 0.009424 0.40427 7.37327
115 2FHK MFN 0.007904 0.43107 7.8341
116 1SQS TLA 0.004758 0.42758 7.8341
117 4P8K 38C 0.03564 0.42398 7.8341
118 5FI4 5XV 0.005065 0.44622 8.29493
119 1DCP HBI 0.01012 0.40301 8.65385
120 4I54 1C1 0.004108 0.46006 8.75576
121 2NYR SVR 0.02069 0.45491 8.75576
122 5MW8 ATP 0.001972 0.46459 9.21659
123 4N9I PCG 0.04212 0.41894 9.52381
124 1FIQ SAL 0.02382 0.42055 9.67742
125 4LH7 1X8 0.006391 0.41669 9.67742
126 3ZOK NAD 0.03337 0.40753 9.67742
127 1FIQ FAD 0.04366 0.40704 9.67742
128 3BL7 DD1 0.02 0.40166 9.67742
129 5DQ8 FLF 0.03089 0.40298 10.5991
130 4OAG ADP 0.02145 0.40111 10.5991
131 4EIP FAD 0.04085 0.41756 11.0599
132 4EIP K2C 0.04085 0.41756 11.0599
133 1ZX5 LFR 0.0212 0.40291 11.0599
134 1MWH GTG 0.01956 0.40027 11.0599
135 3AKK ADP 0.0249 0.40055 11.5207
136 5KY3 GFB 0.02914 0.40467 12.5
137 4I42 1HA 0.02274 0.41757 13.3641
138 5A89 ADP 0.0149 0.44072 13.4615
139 5A89 FMN 0.0149 0.44072 13.4615
140 3HRD MCN 0.03012 0.41513 14.2857
141 1SQL GUN 0.002414 0.44044 14.3836
142 4INI AMP 0.00009443 0.44215 15.3846
143 1TMM APC 0.02989 0.41144 18.3544
144 1TMM HHR 0.02838 0.41144 18.3544
145 3ZW2 NAG GAL FUC 0.006161 0.42248 18.3908
146 3ZW2 GLA NAG GAL FUC 0.01471 0.4117 18.3908
147 1NBU PH2 0.005655 0.42861 18.4874
148 4CQK PIO 0.004227 0.42444 19.1489
149 5AVF TAU 0.00005389 0.48852 19.3548
150 5BZ4 COA 0.01149 0.42021 22.5806
151 5K2M ADP 0.02398 0.40861 22.5806
Pocket No.: 2; Query (leader) PDB : 4JGP; Ligand: PYR; 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: 4jgp.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback