Receptor
PDB id Resolution Class Description Source Keywords
2R5V 2.3 Å EC: 1.13.11.46 HYDROXYMANDELATE SYNTHASE CRYSTAL STRUCTURE AMYCOLATOPSIS ORIENTALIS DIOXYGENASE NON-HEME IRON VANCOMYCIN OXIDOREDUCTASE
Ref.: TWO ROADS DIVERGED: THE STRUCTURE OF HYDROXYMANDELATE SYNTHASE FROM AMYCOLATOPSIS ORIENTALIS IN COMPLEX WITH 4-HYDROXYMANDELATE. BIOCHEMISTRY V. 47 2002 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:4113;
B:4114;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
HHH A:4114;
B:4116;
Valid;
Valid;
none;
none;
submit data
168.147 C8 H8 O4 c1cc(...
PO4 B:4115;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R5V 2.3 Å EC: 1.13.11.46 HYDROXYMANDELATE SYNTHASE CRYSTAL STRUCTURE AMYCOLATOPSIS ORIENTALIS DIOXYGENASE NON-HEME IRON VANCOMYCIN OXIDOREDUCTASE
Ref.: TWO ROADS DIVERGED: THE STRUCTURE OF HYDROXYMANDELATE SYNTHASE FROM AMYCOLATOPSIS ORIENTALIS IN COMPLEX WITH 4-HYDROXYMANDELATE. BIOCHEMISTRY V. 47 2002 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2R5V - HHH C8 H8 O4 c1cc(ccc1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2R5V - HHH C8 H8 O4 c1cc(ccc1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2R5V - HHH C8 H8 O4 c1cc(ccc1[....
2 3ZGJ - RMN C8 H8 O3 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HHH; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 HHH 1 1
2 RMN 0.5 0.789474
3 SMN 0.5 0.789474
4 AC6 0.411765 0.65
5 34H 0.4 0.826087
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R5V; Ligand: HHH; Similar sites found: 130
This union binding pocket(no: 1) in the query (biounit: 2r5v.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3T2W BTN 0.005042 0.4176 None
2 2NNQ T4B 0.02074 0.41492 None
3 4AZP A9M 0.01453 0.40677 None
4 4QDC ASD 0.007516 0.40963 1.40056
5 4Z28 BTN 0.006542 0.41227 1.49254
6 1ERB ETR 0.01084 0.41733 1.63934
7 2AQX ATP 0.01134 0.40873 1.7301
8 1N07 FMN 0.02823 0.40293 1.84049
9 1ZB6 GST 0.0003044 0.49625 1.9544
10 1ZB6 DIN 0.001271 0.46429 1.9544
11 2YNE YNE 0.01537 0.44696 1.96078
12 2YNE NHW 0.01537 0.44696 1.96078
13 4OYA 1VE 0.03597 0.41913 1.96078
14 4QCK ASD 0.003992 0.41061 1.96078
15 5KBZ 3B2 0.02851 0.40487 1.96078
16 4ANW O92 0.02644 0.40323 1.96078
17 1GQG DCD 0.009746 0.41354 2
18 4D4U FUC GAL 0.003542 0.44021 2.22222
19 1W6O LAT 0.004994 0.424 2.23881
20 1GZW GAL BGC 0.005355 0.42072 2.23881
21 1W6P NDG GAL 0.00669 0.40888 2.23881
22 1OLM VTQ 0.002353 0.44971 2.2409
23 4FHD 0TT 0.02439 0.40498 2.2409
24 4FHD EEM 0.02439 0.40498 2.2409
25 3O2K DST 0.01475 0.4042 2.2409
26 1WUB OTP 0.0271 0.41267 2.24719
27 4RW3 IPD 0.002001 0.44172 2.31788
28 2ZI8 SDT 0.0009926 0.43465 2.33333
29 1KW6 BPY 0.003692 0.41077 2.39726
30 2WSA MYA 0.03904 0.42566 2.52101
31 2WSA 646 0.03904 0.42566 2.52101
32 3U6W KIV 0.002793 0.4017 2.52101
33 4N02 FNR 0.02095 0.40053 2.52101
34 1T27 PCW 0.02918 0.41101 2.58303
35 3HPY MCT 0.0001107 0.46225 2.589
36 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.01639 0.43275 2.63158
37 2JDR L20 0.01639 0.43275 2.63158
38 2C49 ADN 0.00257 0.4335 2.64901
39 2XK9 XK9 0.01579 0.41783 2.79503
40 1KTC NGA 0.01602 0.40242 2.80112
41 5BYZ 4WE 0.01706 0.41153 2.87356
42 4OMJ 2TX 0.002969 0.45173 2.8777
43 3OTX AP5 0.01986 0.41172 2.88184
44 5JKG 6LF 0.03786 0.4006 2.89389
45 2A1L PCW 0.002899 0.46344 2.96296
46 3QP4 HL0 0.007522 0.40961 3.08123
47 5EOB 5QQ 0.009745 0.44314 3.1348
48 4EUU BX7 0.01812 0.40503 3.1348
49 4MNS 2AX 0.03997 0.40793 3.14465
50 4CLI 5P8 0.04728 0.40012 3.36134
51 3FW4 CAQ 0.002595 0.44447 3.37079
52 4GGZ BTN 0.006813 0.40715 3.47826
53 4N14 WR7 0.007686 0.41718 3.50318
54 2YAB AMP 0.01026 0.40724 3.64146
55 2BYC FMN 0.002833 0.41767 3.64964
56 2P7Q GG6 0.000008628 0.50799 3.7594
57 1WBI BTN 0.006564 0.41019 3.87597
58 2OVW CBI 0.005666 0.41989 3.92157
59 5D48 L96 0.009823 0.418 3.94737
60 2HZQ STR 0.003647 0.43656 4.02299
61 5A5W GUO 0.02323 0.41432 4.34783
62 2TPS TPS 0.01926 0.40373 4.40529
63 1N5S ADL 0.007542 0.40956 4.46429
64 1REQ DCA 0.02206 0.41816 4.48179
65 4I9B 1KA 0.003776 0.41342 4.48179
66 4BVM VCA 0.009734 0.41357 4.51128
67 4BVM PLM 0.009248 0.41296 4.51128
68 3AMN CBK 0.02108 0.40182 4.5283
69 3AMN CBI 0.02108 0.40182 4.5283
70 4DE9 VTP 0.01349 0.4166 4.54545
71 2XG5 EC2 0.01047 0.40614 4.62428
72 2XG5 EC5 0.01047 0.40614 4.62428
73 5TIV A3P 0.0374 0.40542 4.74308
74 5UIU 8CG 0.0139 0.41469 4.95356
75 2IGA XX3 0.0006436 0.46161 5.04202
76 2IGA XX2 0.001417 0.44333 5.04202
77 2IGA XXP 0.007062 0.40643 5.04202
78 2Q0D ATP 0.01213 0.41889 5.09915
79 1NKI PPF 0.0001612 0.45906 5.18518
80 3B1Q NOS 0.006944 0.41524 5.21472
81 2FB3 GTP 0.005971 0.43278 5.29412
82 4EKV BTN 0.008252 0.40332 5.66038
83 5GT9 NAP 0.02598 0.40361 5.70342
84 4YVN EBS 0.01433 0.40651 5.88235
85 5DG2 GAL GLC 0.002313 0.4135 5.92593
86 4K7O EKZ 0.01743 0.40694 5.95238
87 5T2Z 017 0.01741 0.40986 6.06061
88 5N87 N66 0.001447 0.46981 6.07029
89 4ZU4 4TG 0.01122 0.40152 6.08108
90 2X32 OTP 0.0107 0.43699 6.14525
91 1MJJ HAL 0.0151 0.40745 6.39269
92 5BU3 4W9 0.01157 0.40831 6.52174
93 3RDO BTN 0.003187 0.42469 6.53595
94 4XDA RIB 0.02371 0.40674 6.79612
95 4XDA ADP 0.02371 0.40674 6.79612
96 2YMZ LAT 0.005829 0.40233 6.92308
97 4WN5 MVC 0.008511 0.41637 6.95652
98 5DQ8 FLF 0.002747 0.44162 7.08333
99 5OO5 UUA 0.006682 0.41201 7.25806
100 5UKL SIX 0.02399 0.4004 7.28291
101 2YKL NLD 0.00149 0.43743 7.40741
102 1VYF OLA 0.00865 0.41764 7.40741
103 1F1V DHY 0.003421 0.43048 7.43034
104 1QY1 PRZ 0.01077 0.4098 7.47126
105 2GQS ADP 0.01038 0.40309 7.59494
106 4KYK IMN 0.009841 0.40391 7.6087
107 3G08 FEE 0.001689 0.48375 8.12325
108 4IPH 1FJ 0.02119 0.4003 8.13008
109 5CJ3 52G 0.02384 0.40431 8.14815
110 4N9I PCG 0.02971 0.4123 9.04762
111 1ODM ASV 0.00803 0.42076 9.36556
112 1Y0G 8PP 0.0399 0.40396 9.42408
113 2QZT PLM 0.01776 0.40816 9.90991
114 4PSB GA3 0.02127 0.41022 10.3226
115 2WL9 MBD 0.0006871 0.47445 10.8197
116 2XIQ MLC 0.009822 0.42214 10.9244
117 3TAY MN0 0.01581 0.40649 12.2699
118 2A4W BLM 0.0174 0.40859 12.3188
119 4JH6 FCN 0.00005826 0.51578 13.0435
120 3MTX PGT 0.01859 0.41088 13.245
121 1QFT HSM 0.004187 0.40568 14.8571
122 1KGI T4A 0.004208 0.43271 14.9606
123 1I7M PUT 0.005069 0.40992 16.4179
124 1YRX FMN 0.003289 0.41483 16.5289
125 3BRN SRO 0.007047 0.42074 17.1975
126 2IFB PLM 0.008855 0.41554 17.5573
127 5HA0 LTD 0.0003252 0.48981 17.9487
128 5V3D FCN 0.0004461 0.41992 23.4483
129 1TFZ 869 0.00002939 0.46558 38.9356
130 1SQI 869 0.0000123 0.53904 45.3782
Pocket No.: 2; Query (leader) PDB : 2R5V; Ligand: HHH; Similar sites found: 31
This union binding pocket(no: 2) in the query (biounit: 2r5v.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EW2 BTN 0.005326 0.40729 None
2 4BJ8 BTN 0.01205 0.40006 None
3 5IXH OTP 0.01411 0.42541 1.86335
4 1XL8 152 0.01864 0.40017 1.96078
5 5BVE 4VG 0.03956 0.41506 2.52101
6 1V08 NTZ 0.01209 0.40199 2.52101
7 4XV1 904 0.00654 0.43467 2.73973
8 4WNK 453 0.009455 0.42295 2.80112
9 3C2O NTM 0.01021 0.4186 3.40136
10 5TO8 7FM 0.007909 0.43618 3.64146
11 2AXR ABL 0.0081 0.42253 3.64146
12 1OGX EQU 0.0103 0.40113 3.81679
13 2GPT TLA 0.00112 0.46247 4.48179
14 2OAZ I96 0.009998 0.41134 5.04202
15 3QP6 HL6 0.006889 0.40058 5.04202
16 3WCA FPS 0.01795 0.4066 5.32213
17 4V24 GYR 0.021 0.40049 5.32213
18 1S4M LUM 0.02143 0.40146 5.80205
19 3VC3 C6P 0.02214 0.40077 5.81395
20 1C1L GAL BGC 0.01839 0.40188 5.88235
21 2YAK OSV 0.02364 0.40327 5.96491
22 4Y24 TD2 0.007345 0.40123 6.49351
23 2OVD DAO 0.01795 0.40065 6.59341
24 1K97 ASP 0.03852 0.40117 7.28291
25 1K97 CIR 0.03852 0.40117 7.28291
26 1FDQ HXA 0.01681 0.40519 7.63359
27 4X6F 3XU 0.02412 0.41255 8.57143
28 5L2J 70E 0.03966 0.41858 9.18367
29 3QCQ 3Q0 0.01194 0.45448 10.2564
30 3QRC SCR 0.01823 0.40166 10.828
31 2IYG FMN 0.003148 0.42254 16.129
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