Receptor
PDB id Resolution Class Description Source Keywords
3ZGJ 1.95 Å EC: 1.13.11.46 S221M V223F Y359A MUTANT OF 4-HYDROXYMANDELATE SYNTHASE FROM STREPTOMYCES COELICOLOR STREPTOMYCES COELICOLOR OXIDOREDUCTASE DIOXYGENASE NON-HEME IRON OXYGENASE BENZYLHYDROXYLATION
Ref.: INVERSION OF ENANTIOSELECTIVITY OF A MONONUCLEAR NO IRON(II)-DEPENDENT HYDROXYLASE BY TUNING THE INTERP METAL CENTER GEOMETRY AND PROTEIN STRUCTURE ANGEW.CHEM.INT.ED.ENGL. V. 52 9677 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO B:1368;
A:1368;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
RMN B:1369;
A:1369;
Valid;
Valid;
none;
none;
submit data
152.147 C8 H8 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZGJ 1.95 Å EC: 1.13.11.46 S221M V223F Y359A MUTANT OF 4-HYDROXYMANDELATE SYNTHASE FROM STREPTOMYCES COELICOLOR STREPTOMYCES COELICOLOR OXIDOREDUCTASE DIOXYGENASE NON-HEME IRON OXYGENASE BENZYLHYDROXYLATION
Ref.: INVERSION OF ENANTIOSELECTIVITY OF A MONONUCLEAR NO IRON(II)-DEPENDENT HYDROXYLASE BY TUNING THE INTERP METAL CENTER GEOMETRY AND PROTEIN STRUCTURE ANGEW.CHEM.INT.ED.ENGL. V. 52 9677 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZGJ - RMN C8 H8 O3 c1ccc(cc1)....
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 3ZGJ - RMN C8 H8 O3 c1ccc(cc1)....
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: RMN; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 RMN 1 1
2 SMN 1 1
3 791 0.53125 0.6
4 M74 0.514286 0.833333
5 GRO 0.5 0.625
6 HHH 0.5 0.789474
7 M72 0.45 0.75
8 9F5 0.425532 0.681818
9 56D 0.421053 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZGJ; Ligand: RMN; Similar sites found: 132
This union binding pocket(no: 1) in the query (biounit: 3zgj.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AXD ANP 0.02404 0.42236 1.61725
2 3UDZ ADP 0.01418 0.41316 1.61725
3 2YAB AMP 0.01588 0.41065 1.66205
4 1OIK C26 0.01907 0.40281 1.99336
5 1Q79 3AT 0.002333 0.44401 2.15633
6 5MW8 ATP 0.01884 0.41186 2.15633
7 1PK8 ATP 0.02611 0.40743 2.15633
8 3O2K DST 0.01006 0.40488 2.15633
9 4JD3 PLM 0.04209 0.41517 2.26629
10 4JD3 COA 0.03931 0.41517 2.26629
11 2C49 ADN 0.01126 0.41637 2.31788
12 1S4M LUM 0.03346 0.40442 2.38908
13 2AQX ATP 0.001009 0.47564 2.42215
14 2Q0D ATP 0.002031 0.47295 2.42588
15 3K5X P8D 0.003546 0.43246 2.42588
16 4D06 NAR 0.02319 0.40558 2.4735
17 5IXH OTP 0.02855 0.42112 2.48447
18 5DQ8 FLF 0.02044 0.41155 2.5
19 4JDI ANP 0.02028 0.40694 2.60116
20 4Q0L V14 0.002842 0.45776 2.6616
21 1ERB ETR 0.03173 0.40565 2.73224
22 2RHW C0E 0.03139 0.4084 2.82686
23 1M5W DXP 0.02783 0.41685 2.88066
24 2YJ0 420 0.01947 0.44224 2.89855
25 1ZB6 GST 0.00417 0.45501 2.9316
26 1ZB6 DIN 0.005495 0.44729 2.9316
27 5IQD RIO 0.00465 0.46113 2.95082
28 5IQD GNP 0.004432 0.46113 2.95082
29 2A1L PCW 0.0286 0.42372 2.96296
30 1ZHX HC3 0.01763 0.41781 2.96496
31 4YZC STU 0.03915 0.40976 2.96496
32 1Y42 TYR 0.01161 0.40186 2.96496
33 1DQX BMP 0.01561 0.41449 2.99625
34 2IGA XX3 0.00004075 0.45076 3.0137
35 2IGA XX2 0.0001204 0.44046 3.0137
36 2IGA XXP 0.000696 0.43039 3.0137
37 1Y9Q MED 0.007005 0.41459 3.125
38 1YKD CMP 0.0151 0.4099 3.2345
39 4QDF 30Q 0.01639 0.40614 3.2345
40 1MEX RAC 0.004283 0.42842 3.25581
41 3H7J PPY 0.007976 0.41978 3.29218
42 2IF8 ADP 0.01011 0.40478 3.30579
43 1T27 PCW 0.01301 0.44179 3.32103
44 2B9H ADP 0.006766 0.42955 3.39943
45 2B9F ADP 0.01237 0.4143 3.39943
46 1F1V DHY 0.000397 0.46109 3.40557
47 2XK9 XK9 0.03664 0.41033 3.41615
48 4HKP 16B 0.01522 0.41158 3.52564
49 4HKP TKW 0.01959 0.41099 3.52564
50 2WL9 MBD 0.00205 0.44202 3.60656
51 2FB3 GTP 0.01299 0.42884 3.82353
52 2ZI8 SDT 0.0002608 0.48513 4
53 2XIQ MLC 0.01427 0.42668 4.04313
54 4U5I BXP 0.005001 0.42235 4.04313
55 2FLI DX5 0.01362 0.41755 4.09091
56 4K3H 1OM 0.02282 0.4043 4.23729
57 3STD MQ0 0.01183 0.42546 4.24242
58 2EQA AMP 0.005106 0.44451 4.26136
59 4EIP K2C 0.04861 0.41397 4.31267
60 4JH6 FCN 0.00001726 0.52453 4.34783
61 2A4W BLM 0.003696 0.45637 4.34783
62 4NG2 OHN 0.02062 0.41135 4.42478
63 2QM9 TDZ 0.02143 0.40736 4.51613
64 2Z6J FMN 0.03936 0.40311 4.51807
65 5J75 6GQ 0.005051 0.42971 4.54545
66 4V24 GYR 0.01688 0.41738 4.85175
67 4CYI ATP 0.01928 0.40807 4.85175
68 4ANW O92 0.04605 0.40172 4.85175
69 2CSN CKI 0.03667 0.40099 5.05051
70 1OMZ UD2 0.02458 0.40263 5.11945
71 4BJZ P3A 0.04145 0.43104 5.12129
72 3B1Q NOS 0.00893 0.42341 5.12129
73 1QM5 GLC GLC GLC PO4 SGC GLC 0.04582 0.405 5.12129
74 3OVR 5SP 0.02973 0.40153 5.26316
75 1PL6 572 0.04505 0.40332 5.33708
76 3HAV ATP 0.004813 0.41169 5.35117
77 5ML3 DL3 0.003325 0.46902 5.36913
78 5LRT ADP 0.008674 0.4325 5.39084
79 1ZP9 ATP 0.01506 0.40593 5.42636
80 1ZTH ADP 0.01487 0.40171 5.42636
81 5EPQ OLA 0.01706 0.40526 5.4878
82 5V3D FCN 0.000224 0.4873 5.51724
83 2A19 ANP 0.004824 0.40516 5.6338
84 1OLM VTQ 0.01585 0.41732 5.66038
85 1JIF CU BLM 0.02392 0.41217 5.7377
86 1MH5 HAL 0.01989 0.41364 5.93607
87 5A6N U7E 0.005579 0.43381 6.00707
88 4A4X JUP 0.03067 0.40511 6.09319
89 3HPY MCT 0.00001509 0.54172 6.14887
90 5DXT 5H5 0.01095 0.41888 6.19946
91 4LXH C1E 0.02313 0.40046 6.4982
92 5FI4 5XV 0.0264 0.40573 6.50155
93 4WW7 AMP 0.001341 0.4693 6.51341
94 3AMN CBK 0.009662 0.42852 6.79245
95 2YG2 FLC 0.01994 0.41499 6.97674
96 2YG2 S1P 0.0164 0.41499 6.97674
97 3L9R L9Q 0.0274 0.41615 7.14286
98 3L9R L9R 0.03437 0.41385 7.14286
99 1OS7 TAU 0.01088 0.42085 7.42049
100 3C2O NTM 0.02924 0.40754 7.48299
101 3SAO NKN 0.0052 0.42427 7.5
102 4PFC 2QX 0.02877 0.40658 7.54717
103 4OMJ 2TX 0.01541 0.42854 7.55396
104 3IS2 FAD 0.03425 0.40514 7.79221
105 1Y0G 8PP 0.03882 0.41548 7.8534
106 3HUJ AGH 0.01685 0.43904 8.08081
107 5L2J 6UL 0.01956 0.44601 8.16327
108 5L2J 70E 0.02053 0.44601 8.16327
109 3THR C2F 0.01577 0.40698 8.19113
110 4H3P ANP 0.01196 0.41504 8.28729
111 2JKY 5GP 0.01853 0.40141 8.4507
112 1MJJ HAL 0.02478 0.40862 8.81057
113 1NKI PPF 0.00007235 0.50876 8.88889
114 2P7Q GG6 0.000003054 0.57532 9.02256
115 1WUB OTP 0.00543 0.46265 9.55056
116 1N5S ADL 0.01619 0.40641 9.82143
117 1OGX EQU 0.003747 0.43619 9.92366
118 4J25 OGA 0.01387 0.40074 10.0437
119 1REQ DCA 0.01318 0.44238 10.2426
120 2PYW ADP 0.006255 0.43316 10.5121
121 4WVW SLT 0.009843 0.41209 11.1111
122 2GJ5 VD3 0.03842 0.41119 11.1111
123 2WG9 OCA 0.01037 0.40425 12.3077
124 1KGI T4A 0.009386 0.42917 12.5984
125 4F9C 0SX 0.009528 0.41804 13.2964
126 1KW6 BPY 0.0002291 0.48788 14.726
127 2QO4 CHD 0.02256 0.41608 15.0794
128 4QA8 PJZ 0.03135 0.40181 16.1572
129 3GM5 CIT 0.0008371 0.43412 19.4969
130 3E2M E2M 0.02822 0.40565 21.0811
131 1TFZ 869 0.000001878 0.61297 35.31
132 1SQI 869 0.000006776 0.57611 49.8652
Pocket No.: 2; Query (leader) PDB : 3ZGJ; Ligand: RMN; Similar sites found: 64
This union binding pocket(no: 2) in the query (biounit: 3zgj.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JF4 VDM 0.009293 0.42308 1.34771
2 4OCJ NDG 0.04181 0.40534 1.61725
3 3E8T UQ8 0.02761 0.42816 1.81818
4 2C4I BTN 0.01419 0.40485 1.84502
5 2P3C 3TL 0.01812 0.42576 2.0202
6 3E8N ATP 0.01079 0.44255 2.05279
7 2RKV COA 0.01078 0.43341 2.15633
8 5A7V BMA 0.004296 0.4214 2.15633
9 3LVW GSH 0.02777 0.41386 2.15633
10 1Z8O DEB 0.02853 0.40405 2.15633
11 4QDC ASD 0.01688 0.40113 2.15633
12 4H3Q ANP 0.01961 0.40669 2.20994
13 5DX0 SFG 0.03151 0.40049 2.29226
14 5LVP ATP 0.01109 0.40578 2.57235
15 2BWA GLC BGC 0.0123 0.40125 2.64317
16 3VOT ADP 0.007837 0.41067 2.69542
17 4OAV ACP 0.01675 0.4013 2.69542
18 3IX8 TX3 0.02979 0.40175 2.89017
19 2OBD 2OB 0.01026 0.43677 2.96496
20 5UKL SIX 0.02414 0.40781 2.96496
21 2X4Z X4Z 0.01886 0.42064 3.04054
22 4B2Z P5S 0.04573 0.40418 3.2345
23 3QP4 HL0 0.01341 0.40605 3.2967
24 4HIA FMN 0.04211 0.40319 3.40909
25 1LSH PLD 0.03345 0.40295 3.44828
26 4ORM ORO 0.02493 0.43581 3.77358
27 4ORM 2V6 0.02493 0.43581 3.77358
28 4ORM FMN 0.02493 0.43581 3.77358
29 3S7O LBV 0.03735 0.40276 3.79009
30 5F6U 5VK 0.01115 0.40109 3.82166
31 3ORK AGS 0.01198 0.42062 3.85852
32 3GGU 017 0.03181 0.40287 4.0404
33 4Z5W TYS ILE TYS THR GLN 0.01795 0.41308 4.04313
34 4P42 PEE 0.02873 0.40118 4.04313
35 4FHD EEM 0.0111 0.43039 4.07609
36 4FHD 0TT 0.0111 0.43039 4.07609
37 4LRJ ANP 0.01678 0.40125 4.14201
38 3VQ2 LP4 LP5 MYR DAO 0.03239 0.41588 4.16667
39 2QCD U5P 0.009856 0.41837 4.23077
40 1FDJ 2FP 0.008105 0.41237 4.40771
41 1VR0 3SL 0.008944 0.40536 4.8583
42 4K33 ACP 0.01681 0.40502 4.92308
43 2JEN GLC GLC BGC XYS BGC XYS 0.02138 0.4032 4.98084
44 1EB9 HBA 0.002619 0.43608 5.34351
45 1QZY TDE 0.02138 0.40153 5.39084
46 2OAZ I96 0.01552 0.41021 5.42005
47 4OYA 1VE 0.03013 0.43058 5.66038
48 2YAK OSV 0.002448 0.46176 5.96491
49 4MNS 2AX 0.02119 0.43005 6.28931
50 2OFV 242 0.04407 0.40214 6.85921
51 5C8W PCG 0.004794 0.41826 6.99301
52 3W8X FAD 0.04804 0.40898 7.69231
53 4QTB 38Z 0.01701 0.41698 7.81671
54 4CFP NAG AMU NAG AMV 0.03067 0.4011 7.91789
55 3PQB VGP 0.01456 0.4116 8.08625
56 4J7Q B7N 0.04309 0.40266 8.40841
57 2VVT I24 0.02936 0.40592 8.62069
58 3VRV YSD 0.04399 0.41263 8.85609
59 5HCY 60D 0.01879 0.42867 9.66767
60 5U98 1KX 0.02948 0.4286 11.9134
61 5O4J PJL 0.03779 0.40467 13.1387
62 1OQC FAD 0.01583 0.41294 15.2
63 4R38 RBF 0.01352 0.41151 18.5714
64 1EWJ BLM 0.01318 0.42401 26.9841
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