Receptor
PDB id Resolution Class Description Source Keywords
5CSM 2 Å EC: 5.4.99.5 YEAST CHORISMATE MUTASE, T226S MUTANT, COMPLEX WITH TRP SACCHAROMYCES CEREVISIAE CHORISMATE PYRUVATEMUTASE ALLOSTERIC PROTEIN COMPLEX (ISOMPEPTIDE) TRANSITION STATE ANALOG COMPLEX (ISOMERASE-PEPTICOMPLEX
Ref.: MECHANISMS OF CATALYSIS AND ALLOSTERIC REGULATION O CHORISMATE MUTASE FROM CRYSTAL STRUCTURES. STRUCTURE V. 5 1437 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TRP A:300;
 Valid;
 none;
 submit data
204.225 C11 H12 N2 O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CSM 2 Å EC: 5.4.99.5 YEAST CHORISMATE MUTASE, T226S MUTANT, COMPLEX WITH TRP SACCHAROMYCES CEREVISIAE CHORISMATE PYRUVATEMUTASE ALLOSTERIC PROTEIN COMPLEX (ISOMPEPTIDE) TRANSITION STATE ANALOG COMPLEX (ISOMERASE-PEPTICOMPLEX
Ref.: MECHANISMS OF CATALYSIS AND ALLOSTERIC REGULATION O CHORISMATE MUTASE FROM CRYSTAL STRUCTURES. STRUCTURE V. 5 1437 1997
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1CSM - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 5CSM - TRP C11 H12 N2 O2 c1ccc2c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1CSM - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 5CSM - TRP C11 H12 N2 O2 c1ccc2c(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1CSM - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 5CSM - TRP C11 H12 N2 O2 c1ccc2c(c1....
3 4PPU - TYR C9 H11 N O3 c1cc(ccc1C....
4 4PPV - PHE C9 H11 N O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TRP; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 TRP 1 1
2 DTR 1 1
3 LTN 0.765957 0.777778
4 3IL 0.666667 0.75
5 4Z9 0.666667 0.75
6 TR7 0.666667 0.833333
7 FT6 0.561404 0.888889
8 IAC 0.538462 0.787879
9 TSR 0.529412 0.722222
10 IOP 0.518519 0.764706
11 R59 0.515152 0.72093
12 R38 0.515152 0.72093
13 3IB 0.491228 0.742857
14 ITW 0.491228 0.694444
15 IAD 0.484375 0.738095
16 TRP GLY 0.484375 0.636364
17 TSS 0.471698 0.666667
18 CTE 0.467742 0.888889
19 DTE 0.467742 0.888889
20 IAV 0.461538 0.738095
21 IAG 0.459016 0.738095
22 LYS TRP 0.43662 0.644444
23 78U 0.42623 0.794118
24 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.424658 0.627907
25 0ZN 0.421687 0.673913
26 4OG 0.416667 0.8
27 ASP TRP ASN 0.415584 0.673913
28 GLU ASP ASN ASP TRP ASN 0.415584 0.673913
29 LSW 0.411765 0.680851
30 X95 0.411765 0.680851
31 LYS TRP LYS 0.402597 0.638298
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CSM; Ligand: TRP; Similar sites found: 78
This union binding pocket(no: 1) in the query (biounit: 5csm.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2F01 BTQ 0.01864 0.43127 None
2 2BZ1 TAU 0.01316 0.42588 None
3 1MVN PCO 0.01975 0.42532 None
4 1UO5 PIH 0.0277 0.40878 None
5 4JCA CIT 0.02028 0.40773 None
6 1MVN FMN 0.03506 0.40074 None
7 1V35 NAI 0.0121 0.42458 1.17188
8 3GB5 FMN 0.005634 0.41342 1.17188
9 2WGC SIA GAL BGC 0.0007375 0.49163 1.75439
10 1WGC SIA GAL BGC 0.001798 0.46038 1.75439
11 1QRD FAD 0.00146 0.44348 1.95312
12 1P72 ADP 0.01056 0.41667 2.34375
13 1B8U OAA 0.01228 0.41497 2.34375
14 3WJP ANP 0.005838 0.41089 2.34375
15 1NF8 BOG 0.006038 0.41121 2.41546
16 1HDR NAD 0.02479 0.41603 2.45902
17 1RYI GOA 0.0009605 0.49754 2.73438
18 3OND NAD 0.03219 0.40996 2.73438
19 3OND ADN 0.03219 0.40996 2.73438
20 1YWQ FMN 0.004176 0.41278 3
21 1M5B BN1 0.005406 0.45224 3.125
22 2C7G ODP 0.02738 0.41757 3.125
23 2C7G FAD 0.02828 0.41757 3.125
24 2J5V PCA 0.02266 0.40845 3.125
25 1Y1A GSH 0.03025 0.4143 3.27869
26 4IS0 1R4 0.009968 0.40648 3.3195
27 3QDY CBS 0.006611 0.40949 3.4965
28 3TKA CTN 0.0006074 0.50595 3.51562
29 1CL2 PPG 0.007851 0.4074 3.51562
30 1BTN I3P 0.0007249 0.49702 3.77358
31 1Z42 HBA 0.00684 0.44692 3.90625
32 1Z44 NPO 0.01504 0.42283 3.90625
33 4LWA Q13 0.01378 0.42014 3.90625
34 2AMV BIN 0.003873 0.45434 4.29688
35 2XVE FAD 0.03313 0.41745 4.29688
36 4WBD ADP 0.009005 0.4036 4.29688
37 1ITZ TPP 0.01493 0.4006 4.29688
38 1SS4 CIT 0.004135 0.49413 4.57516
39 3HIW C2X 0.001572 0.46764 4.6875
40 1O9U ADZ 0.001266 0.45795 4.6875
41 1VPM COA 0.004083 0.42455 4.73373
42 3GF2 SAL 0.0148 0.40026 4.79452
43 4E1N TQX 0.002375 0.43278 4.81928
44 4E1M TQ2 0.0005805 0.41721 4.81928
45 2V5E SCR 0.007551 0.42925 5
46 2C31 ADP 0.03876 0.41864 5.07812
47 2C31 TZD 0.03972 0.41864 5.07812
48 4O8A 2OP 0.01537 0.40625 5.07812
49 3E5P PPI 0.003744 0.47113 5.46875
50 3R6K FUC GAL GLA 0.006463 0.40992 5.46875
51 2Q8H TF4 0.01537 0.40624 5.85938
52 3S9K CIT 0.0009597 0.49573 5.9322
53 3TA2 ATP 0.02369 0.40396 5.9322
54 2F5T MAL 0.00315 0.42199 6.00858
55 3F81 STT 0.0202 0.40055 6.01093
56 1H9G COA MYR 0.01767 0.40176 6.17284
57 2ZWS PLM 0.01054 0.43097 6.25
58 3U7Y FLC 0.005464 0.45137 6.66667
59 1YOA FMN 0.01556 0.42205 6.91824
60 4ONC 40B 0.01068 0.43204 7.03125
61 3WO0 ADP 0.01872 0.41117 7.42188
62 3WO0 ALA 0.01872 0.41117 7.42188
63 3AHC TPP 0.002702 0.44129 7.8125
64 4OK9 HIS 0.007741 0.40581 8.05369
65 4B16 NAG 0.01003 0.42309 8.20312
66 3MAG 3MA 0.01342 0.41674 8.20312
67 1V5F TPP 0.03898 0.44 8.59375
68 1V5F FAD 0.03898 0.44 8.59375
69 1JGS SAL 0.000345 0.50893 8.69565
70 3ZY6 GFB 0.01029 0.40423 8.98438
71 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.0004953 0.40456 9.375
72 4RJK PYR 0.00454 0.45022 9.76562
73 2W3L DRO 0.01103 0.41314 11.1111
74 3SQG COM 0.01534 0.41383 12.8906
75 2NS1 ADP 0.02152 0.40583 12.931
76 1NU4 MLA 0.01995 0.40809 14.433
77 2XBP ATP 0.02367 0.41503 15.0442
78 1UO4 PIH 0.01985 0.40821 35.2941
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