Receptor
PDB id Resolution Class Description Source Keywords
1UFY 0.96 Å EC: 5.4.99.5 CRYSTAL ANALYSIS OF CHORISMATE MUTASE FROM THERMUS THERMOPHI THERMUS THERMOPHILUS CHORISMATE MUTASE SHIKIMATE PATHWAY MUTANT RIKEN STRUCTURGENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS
Ref.: THE CRYSTAL STRUCTURE OF CHORISMATE MUTASE FROM THE THERMOPHILUS TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:401;
Invalid;
none;
submit data
35.453 Cl [Cl-]
MES A:301;
A:302;
A:303;
A:304;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
MLI A:201;
Valid;
none;
submit data
102.046 C3 H2 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UFY 0.96 Å EC: 5.4.99.5 CRYSTAL ANALYSIS OF CHORISMATE MUTASE FROM THERMUS THERMOPHI THERMUS THERMOPHILUS CHORISMATE MUTASE SHIKIMATE PATHWAY MUTANT RIKEN STRUCTURGENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS
Ref.: THE CRYSTAL STRUCTURE OF CHORISMATE MUTASE FROM THE THERMOPHILUS TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1UFY - MLI C3 H2 O4 C(C(=O)[O-....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1UFY - MLI C3 H2 O4 C(C(=O)[O-....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3ZP4 - TSA C10 H12 O6 C1[C@@H]2[....
2 1COM - PRE C10 H10 O6 C1=CC(C=CC....
3 3ZP7 - ISJ C10 H10 O6 C=C(C(=O)O....
4 2CHT Ki = 3 uM TSA C10 H12 O6 C1[C@@H]2[....
5 1UFY - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 SIN 0.5 0.785714
4 OXL 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UFY; Ligand: MLI; Similar sites found: 102
This union binding pocket(no: 1) in the query (biounit: 1ufy.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TSK NDP 0.0008711 0.50313 None
2 3KPE TM3 0.00005469 0.48274 None
3 4HGP KDO 0.004263 0.45037 None
4 1HFA PIO 0.007468 0.44971 None
5 3Q3C NAD 0.01142 0.44428 None
6 3EM1 TYD 0.002838 0.44415 None
7 2X61 CH 0.01149 0.43395 None
8 1EDO NAP 0.0325 0.43019 None
9 3B9Z CO2 0.001077 0.42953 None
10 2WGC SIA GAL BGC 0.01113 0.42372 None
11 1JA9 PYQ 0.01099 0.42369 None
12 2X61 NGA GAL SIA 0.03457 0.42287 None
13 1F7L COA 0.01492 0.42283 None
14 4EKV BTN 0.01747 0.41902 None
15 4TSK TLA 0.008641 0.41628 None
16 1BTN I3P 0.02003 0.41516 None
17 1V1A ADP 0.01842 0.41321 None
18 1H8G CHT 0.02001 0.4105 None
19 1B66 BIO 0.01736 0.40597 None
20 2P4T NAP 0.03375 0.40319 None
21 3R35 4CO 0.03825 0.4006 None
22 4R33 TRP 0.008531 0.43492 1.63934
23 4R33 SAH 0.008531 0.43492 1.63934
24 2PAR TMP 0.04787 0.40676 1.63934
25 1MG1 MAL 0.02252 0.40083 1.63934
26 3VHZ SOG 0.002903 0.4799 2.45902
27 1OFH ADP 0.02484 0.40323 2.45902
28 3TA2 AKG 0.004496 0.44176 2.54237
29 3TA2 ATP 0.02534 0.41187 2.54237
30 2BLE 5GP 0.008684 0.45453 3.27869
31 2NLI LAC 0.01104 0.44927 3.27869
32 2NLI FMN 0.01037 0.44927 3.27869
33 1GSA GSH 0.0086 0.44197 3.27869
34 1GSA ADP 0.01809 0.4313 3.27869
35 3H86 AP5 0.02055 0.42737 3.27869
36 3SUC ATP 0.01687 0.42494 3.27869
37 4USQ FAD 0.0399 0.40292 3.27869
38 1SC3 MLI 0.004109 0.41931 3.40909
39 4GCS 1RG 0.003438 0.44036 4.09836
40 3HQJ COA 0.005568 0.42293 4.09836
41 3TO7 COA 0.01875 0.42272 4.09836
42 3CL7 HYN 0.02104 0.40516 4.09836
43 2XBP ATP 0.02657 0.42185 4.42478
44 1QJC PNS 0.006917 0.45551 4.91803
45 1SBZ FMN 0.005967 0.4399 4.91803
46 2V9M CIT 0.001665 0.43432 4.91803
47 2NT8 ATP 0.01534 0.41693 4.91803
48 5DRN 5CT 0.01433 0.4055 4.91803
49 2V5E SCR 0.01703 0.40571 4.9505
50 2XK9 XK9 0.01265 0.42678 5.7377
51 1Q3Q ANP 0.04153 0.41882 5.7377
52 1DKU AP2 0.001433 0.46255 6.55738
53 1YOE RIB 0.0126 0.42092 6.55738
54 4LTN NAI 0.03521 0.41692 6.55738
55 4LTN FMN 0.03043 0.41692 6.55738
56 4KQI RBZ 0.03611 0.40179 6.55738
57 4KQI NIO 0.03611 0.40179 6.55738
58 1ZFJ IMP 0.01165 0.43738 7.37705
59 1Z42 HBA 0.01331 0.42358 7.37705
60 1R0X ATP 0.02969 0.40804 7.37705
61 3EJ0 11X 0.001459 0.40383 7.37705
62 1D3V ABH 0.02552 0.40269 7.37705
63 1KWK GAL 0.001013 0.45578 8.19672
64 3CXO 3LR 0.005123 0.43912 8.19672
65 1RY2 AMP 0.005461 0.43354 8.19672
66 4KCF FMN 0.01978 0.42062 8.19672
67 2VJJ RAM GLC GAL NAG NAG GLC 0.03727 0.41679 8.19672
68 1SOW NAD 0.02026 0.41484 8.19672
69 4KCF AKM 0.04276 0.41415 8.19672
70 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.04814 0.40456 8.19672
71 2FWP ICR 0.004871 0.44761 8.74317
72 1NVU GTP 0.04507 0.41571 9.01639
73 2IMP NAI 0.01008 0.46081 9.83607
74 1OTH PAO 0.006815 0.43718 10.6557
75 2AMV BIN 0.01601 0.43548 10.6557
76 2BNE U5P 0.01402 0.42411 10.6557
77 2QIA U20 0.002283 0.47943 11.4754
78 2DKH FAD 0.01462 0.42269 12.2951
79 2DKH 3HB 0.03135 0.41281 12.2951
80 2YYJ FAD 0.005515 0.47546 13.9344
81 2YYJ 4HP 0.005515 0.47546 13.9344
82 2HMT NAI 0.01986 0.42929 13.9344
83 1QB7 ADE 0.007061 0.40744 13.9344
84 1D09 PAL 0.04862 0.43429 14.7541
85 3OIG NAD 0.03599 0.42325 15.5738
86 1FIQ SAL 0.003154 0.45292 16.3934
87 1FIQ MTE 0.00277 0.45292 16.3934
88 3FS8 TDR 0.04519 0.42433 16.3934
89 4G1V FAD 0.02802 0.40214 16.3934
90 4OYA 1VE 0.001329 0.51496 17.2131
91 1OWB NAD 0.008221 0.4315 17.2131
92 1LTH NAD 0.04534 0.41811 17.2131
93 3VKX T3 0.005942 0.42447 18.8525
94 4IVG ANP 0.02027 0.43037 19.6721
95 1F8F NAD 0.0197 0.43389 20.4918
96 1OMZ UD2 0.04432 0.40883 20.4918
97 4N02 FNR 0.0199 0.43225 21.3115
98 2GJ3 FAD 0.005846 0.47195 23.3333
99 1T26 NAI 0.0006439 0.52945 26.2295
100 1T26 GBD 0.0006439 0.52945 26.2295
101 4UBP HAE 0.006057 0.4241 27.8689
102 1I9G SAM 0.034 0.41614 28.6885
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