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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 with APoc: 266
This union binding pocket(no: 1) in the query (biounit: 3zgj.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4U03 GTP 0.808625
2 5TA6 79D 1.39665
3 2JDR L20 1.46199
4 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 1.46199
5 6FL8 TIY 1.61725
6 6FL8 ADP 1.61725
7 3UDZ ADP 1.61725
8 2YAB AMP 1.66205
9 5EQY 5RA 1.88679
10 5E9G GLV 1.88679
11 1RKD ADP 1.94175
12 1RKD RIB 1.94175
13 7CPA FVF 1.9544
14 1OIJ AKG 1.99336
15 1OIK AKG 1.99336
16 1OIK C26 1.99336
17 3AJH BL3 2.01613
18 2P3B 3TL 2.0202
19 4YGF AZM 2.13675
20 1K7V NAG GAL BGC 2.15054
21 1Q79 3AT 2.15633
22 5MW8 ATP 2.15633
23 1PK8 ATP 2.15633
24 3O2K DST 2.15633
25 5ABH YWN 2.15633
26 2IO8 ADP 2.15633
27 1LC8 33P 2.1978
28 5EW9 5VC 2.21402
29 4JD3 PLM 2.26629
30 4JD3 COA 2.26629
31 2C49 ADN 2.31788
32 1S4M LUM 2.38908
33 2AQX ATP 2.42215
34 2Q0D ATP 2.42588
35 3K5X P8D 2.42588
36 5HWO HMG 2.42588
37 4D06 NAR 2.4735
38 5IXH OTP 2.48447
39 5DQ8 FLF 2.5
40 5LI9 ACP 2.57143
41 4WW8 VD9 2.6616
42 5KF6 FAD 2.67206
43 4FL3 ANP 2.69542
44 4OAV ACP 2.69542
45 6FE1 V14 2.72374
46 5GM5 CBI 2.72727
47 1ERB ETR 2.73224
48 4I9A NCN 2.77778
49 1H8S AIC 2.77778
50 5GLT BGC GAL NAG GAL 2.8169
51 2RHW C0E 2.82686
52 1M5W DXP 2.88066
53 2YJ0 420 2.89855
54 1ZB6 GST 2.9316
55 1ZB6 DIN 2.9316
56 4ZS4 ATP 2.9316
57 6D6L FY4 2.94118
58 6CGD AKN 2.95082
59 6CGD GNP 2.95082
60 2A1L PCW 2.96296
61 1ZHX HC3 2.96496
62 2PUL ACP 2.96496
63 4YZC STU 2.96496
64 6C4A PYR 2.96496
65 3PVW QRX 2.96496
66 6C6O ENG 2.96496
67 1Y42 TYR 2.96496
68 6FUL E7Z 2.96496
69 3ILR IXD 2.97297
70 3ILR SGN 2.97297
71 1DQX BMP 2.99625
72 2IGA XX2 3.0137
73 2IGA XX3 3.0137
74 2IGA XXP 3.0137
75 5DBX ANP 3.04878
76 1Y9Q MED 3.125
77 5IQT AKG 3.1746
78 5IQT 6CU 3.1746
79 1YKD CMP 3.2345
80 5FMD NYT 3.2345
81 4QDF 30Q 3.2345
82 1MEX RAC 3.25581
83 3T2W BTN 3.27869
84 3H7J PPY 3.29218
85 2IF8 ADP 3.30579
86 5WO4 B7V 3.31126
87 3QT6 2P0 3.31325
88 1T27 PCW 3.32103
89 4ZU4 4TG 3.37838
90 1W2D ADP 3.39623
91 1W2D 4IP 3.39623
92 2B9H ADP 3.39943
93 2B9I ADP 3.39943
94 2B9F ADP 3.39943
95 2B9J ADP 3.39943
96 1F1V DHY 3.40557
97 4HIA FMN 3.40909
98 3M3R BCD 3.41297
99 2XK9 XK9 3.41615
100 5E2N V14 3.42205
101 3DAK ANP 3.44828
102 6FA4 D1W 3.46821
103 2JLD AG1 3.50404
104 4HKP 16B 3.52564
105 4HKP TKW 3.52564
106 2WL9 MBD 3.60656
107 1VJY 460 3.63036
108 5HZ5 65X 3.73134
109 5KD6 6C7 3.77358
110 5KD6 LBU 3.77358
111 4R3U 3HC 3.79747
112 4R3U 3KK 3.79747
113 2FB3 GTP 3.82353
114 4WVO 3UZ 3.8674
115 5KO1 6UY 3.88693
116 4DOO DAO 3.90244
117 2ZI8 SDT 4
118 2GVJ DGB 4.04313
119 2XIQ MLC 4.04313
120 4U5I BXP 4.04313
121 3MBC NAP 4.04313
122 2FLI DX5 4.09091
123 5C03 AGS 4.09357
124 3H78 BE2 4.17827
125 3CF6 SP1 4.19162
126 6MPT C30 4.1958
127 4WUP 3UF 4.23077
128 4K3H 1OM 4.23729
129 3STD MQ0 4.24242
130 2EQA AMP 4.26136
131 4JH6 FCN 4.34783
132 2A4W BLM 4.34783
133 4NG2 OHN 4.42478
134 4QIJ 1HA 4.49102
135 1UNB PN1 4.50161
136 5NBW 8SK 4.5045
137 2QM9 TDZ 4.51613
138 2Z6J FMN 4.51807
139 5J75 6GQ 4.54545
140 2ZYI STE 4.58221
141 1V7R CIT 4.83871
142 6C1S EFV 4.85175
143 4CYI ATP 4.85175
144 4V24 GYR 4.85175
145 2AG4 OLA 4.87805
146 4Y8D 49J 5
147 1Q23 FUA 5.02283
148 3N0Y APC 5.02793
149 2CSN CKI 5.05051
150 1OMZ UD2 5.11945
151 4BJZ P3A 5.12129
152 4BJZ FAD 5.12129
153 3B1Q NOS 5.12129
154 1QM5 GLC GLC GLC PO4 SGC GLC 5.12129
155 4BVM VCA 5.26316
156 4BVM PLM 5.26316
157 3OVR 5SP 5.26316
158 1PL6 572 5.33708
159 3HAV ATP 5.35117
160 5ML3 DL3 5.36913
161 5Y72 DST 5.37313
162 5LRT ADP 5.39084
163 1ZP9 ATP 5.42636
164 1ZTH ADP 5.42636
165 5BU3 4W9 5.43478
166 5EPQ OLA 5.4878
167 5V3D FCN 5.51724
168 4EE7 PIS 5.59211
169 5EZU MYR 5.61798
170 2A19 ANP 5.6338
171 1OLM VTQ 5.66038
172 1JIF CU BLM 5.7377
173 1MH5 HAL 5.93607
174 2CM4 RCL 6
175 5A6N U7E 6.00707
176 4A4X JUP 6.09319
177 3HPY MCT 6.14887
178 5DXT 5H5 6.19946
179 1LGT BP3 6.39731
180 3OYZ ACO 6.469
181 4LXH C1E 6.4982
182 5FI4 5XV 6.50155
183 4WW7 AMP 6.51341
184 2A8Y MTA 6.66667
185 3AMN CBK 6.79245
186 3AMN CBI 6.79245
187 1QY1 PRZ 6.89655
188 1GT4 UNA 6.91824
189 2YG2 FLC 6.97674
190 2YG2 S1P 6.97674
191 4F7E 0SH 7.14286
192 3L9R L9Q 7.14286
193 3L9R L9R 7.14286
194 3FW3 ETS 7.14286
195 5KBZ 3B2 7.27763
196 1OS7 TAU 7.42049
197 1OS7 AKG 7.42049
198 5BVT PAM 7.46269
199 3C2O NTM 7.48299
200 3SAO NKN 7.5
201 3TYZ PAB 7.5
202 3TYZ XHP 7.5
203 4PFC 2QX 7.54717
204 4OMJ 2TX 7.55396
205 4X6F 3XU 7.61905
206 1K7L 544 7.63889
207 1DZK PRZ 7.64331
208 6CAY ERG 7.69231
209 5JZJ AN2 7.74411
210 3IS2 FAD 7.79221
211 1Y0G 8PP 7.8534
212 4WO4 JLS 8
213 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 8
214 5NEA 8V8 8.07692
215 3HUJ AGH 8.08081
216 4KBA 1QM 8.1571
217 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 8.16327
218 4R5Z PMP 8.17439
219 3THR C2F 8.19113
220 4H3P ANP 8.28729
221 2JKY 5GP 8.4507
222 5USZ SKE 8.65052
223 1MJJ HAL 8.81057
224 2BOS GLA GAL GLC 8.82353
225 2BOS GLA GAL 8.82353
226 1NKI PPF 8.88889
227 5HA0 LTD 8.97436
228 2P7Q GG6 9.02256
229 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 9.21986
230 1LFO OLA 9.375
231 1WUB OTP 9.55056
232 1VA6 ADP 9.7035
233 6HDT BTN 9.77444
234 1N5S ADL 9.82143
235 1OGX EQU 9.92366
236 4J25 OGA 10.0437
237 1REQ DCA 10.2426
238 1TT8 PHB 10.3659
239 2PYW ADP 10.5121
240 2ART LPA AMP 11.0687
241 4WVW SLT 11.1111
242 3STK PLM 11.3636
243 5T8O 76Z 11.7479
244 4Q5H ANP 11.8421
245 5U98 1KX 11.9134
246 3UG4 AHR 12.1294
247 2WG9 OCA 12.3077
248 5HZ9 5M8 12.5926
249 1KGI T4A 12.5984
250 6BYM HC3 12.8079
251 3RUG DB6 12.8631
252 4F9C 0SX 13.2964
253 6GNO XDI 13.3333
254 1SJD NPG 13.587
255 1KW6 BPY 14.726
256 4M1U A2G MBG 15.7143
257 4QA8 PJZ 16.1572
258 2QV6 GTP 17.1642
259 3GM5 CIT 19.4969
260 1QIN GIP 20.2186
261 5BVS EIC 20.4545
262 3E2M E2M 21.0811
263 5UMY TNN 21.4286
264 1EWJ BLM 26.9841
265 1TFZ 869 35.31
266 1SQI 869 49.8652
Pocket No.: 2; Query (leader) PDB : 3ZGJ; Ligand: RMN; Similar sites found with APoc: 151
This union binding pocket(no: 2) in the query (biounit: 3zgj.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2JF4 VDM 1.34771
2 3A16 PXO 1.61725
3 4OCJ NDG 1.61725
4 3E8T UQ8 1.81818
5 4JR7 GNP 1.88679
6 2P3C 3TL 2.0202
7 3E8N VRA 2.05279
8 3E8N ATP 2.05279
9 2RKV COA 2.15633
10 5A7V BMA 2.15633
11 5A7V MAN 2.15633
12 3LVW GSH 2.15633
13 3C0G 3AM 2.15633
14 3OZ2 OZ2 2.15633
15 1Z8O DEB 2.15633
16 3H55 GLA 2.15633
17 4QDC ASD 2.15633
18 4H3Q ANP 2.20994
19 1WEI ADE 2.22222
20 3SXS PP2 2.23881
21 5MBC FMN 2.26629
22 5DX0 SFG 2.29226
23 4O1Z MXM 2.42588
24 4DC2 ADE 2.42588
25 5VSM MET 2.51572
26 5QIN J2V 2.53165
27 1PZL MYR 2.53165
28 5DNU KKN 2.54545
29 5LVP ATP 2.57235
30 3WHB DCC 2.57732
31 2BWA GLC BGC 2.64317
32 3VOT ADP 2.69542
33 1SR7 MOF 2.7027
34 3WCA FPS 2.73973
35 4YZN 4K5 2.78746
36 2GQS ADP 2.95359
37 2OBD 2OB 2.96496
38 5UKL SIX 2.96496
39 3TAY MN0 3.06748
40 2Y3S TIR 3.2345
41 4B2Z P5S 3.2345
42 5INJ 6C7 3.2345
43 5Z46 8XL 3.23625
44 3QP8 HL0 3.26087
45 3QP4 HL0 3.2967
46 1Z2P I3S 3.39506
47 1Z2P ACP 3.39506
48 1LSH PLD 3.44828
49 1EWF PC1 3.50404
50 4XU6 TDA 3.50404
51 6D61 4AA 3.58974
52 4ORM FMN 3.77358
53 4ORM ORO 3.77358
54 4ORM 2V6 3.77358
55 5JU6 BGC 3.77358
56 6ALW BMJ 3.81944
57 6ALW BNV 3.81944
58 5F6U 5VK 3.82166
59 3ORK AGS 3.85852
60 1Y52 BTN 3.96825
61 4OIV XX9 3.9823
62 4BCS BTN 4
63 6CQF F97 4.0404
64 3GGU 017 4.0404
65 4Z5W TYS ILE TYS THR GLN 4.04313
66 3GNI ATP 4.04313
67 6A8H AHR AHR AHR 4.04313
68 4P42 PEE 4.04313
69 5X8I SQZ 4.04624
70 1NYW DAU 4.06091
71 4FHD 0TT 4.07609
72 4FHD EEM 4.07609
73 4LRJ ANP 4.14201
74 3VQ2 LP4 LP5 MYR DAO 4.16667
75 1X0P FAD 4.1958
76 2QCD U5P 4.23077
77 1QW9 KHP 4.31267
78 2H7C COA 4.58221
79 4QCK ASD 4.58221
80 3EXH TPP 4.58221
81 1VR0 3SL 4.8583
82 2AG4 LP3 4.87805
83 4K33 ACP 4.92308
84 2JEN GLC GLC BGC XYS BGC XYS 4.98084
85 1IGJ DGX 5.04587
86 1KDK DHT 5.08475
87 3T58 FAD 5.12129
88 1EB9 HBA 5.34351
89 4K7O EKZ 5.35714
90 5MZI FYK 5.39084
91 5MZI FAD 5.39084
92 5Y77 KYN 5.39084
93 1QZY TDE 5.39084
94 2OAZ I96 5.42005
95 2HJ3 FAD 5.6
96 4OYA 1VE 5.66038
97 2YAK OSV 5.96491
98 4MNS 2AX 6.28931
99 3OJI PYV 6.34921
100 4D57 ARG AMP 6.469
101 4X6X S74 6.54762
102 2OFV 242 6.85921
103 5C8W PCG 6.99301
104 4BJ8 BTN 7.14286
105 5DRB 5FJ 7.2165
106 3EM0 CHD 7.24638
107 5LXT ACP 7.69231
108 3W8X FAD 7.69231
109 3W8X FTK 7.69231
110 4QMN DB8 7.74194
111 3RGA LSB 7.77385
112 4QTB 38Z 7.81671
113 4E1Z 0MX 7.90378
114 4CFP NAG AMU NAG AMV 7.91789
115 5N87 N66 7.98722
116 1IIU RTL 8.04598
117 3PQB VGP 8.08625
118 5W4W 9WG 8.1571
119 4R5Z SIN 8.17439
120 2QL9 CIT 8.24742
121 5OMY 9YE 8.35579
122 4J7Q B7N 8.40841
123 2QTR NXX 8.46561
124 2YGO PCF 8.51064
125 2VVT I24 8.62069
126 2Z77 HE7 8.63309
127 3VRV YSD 8.85609
128 4WGF HX2 9.26829
129 5EYK 5U5 9.42029
130 5HCY 60D 9.66767
131 1VA6 P2S 9.7035
132 3DLG GWE 9.97305
133 2Y7G AAE 10.6383
134 2HKA C3S 10.7692
135 5T9C G3P 10.8209
136 2GJ5 VD3 11.1111
137 3KYG 5GP 5GP 11.8943
138 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 12.3188
139 3P7N FMN 12.4031
140 5O4J SAH 13.1387
141 5O4J PJL 13.1387
142 1OQC FAD 15.2
143 1WBI BTN 16.2791
144 5N0L ILE 17.6101
145 5TPV TYD 18.3007
146 4R38 RBF 18.5714
147 2F01 BTQ 22.8346
148 2F01 BTN 22.8346
149 6G5J EM8 23.0303
150 5K2M ADP 24.5283
151 5LGA 6VH 38.4615
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