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Receptor
PDB id Resolution Class Description Source Keywords
4CP8 2.5 Å EC: 3.5.1.54 STRUCTURE OF THE AMIDASE DOMAIN OF ALLOPHANATE HYDROLASE FROM PSEUDOMONAS SP STRAIN ADP PSEUDOMONAS SP. HYDROLASE ATRAZINE BREAKDOWN PATHWAY
Ref.: X-RAY STRUCTURE OF THE AMIDASE DOMAIN OF ATZF, THE ALLOPHANATE HYDROLASE FROM THE CYANURIC ACID-MINERA MULTIENZYME COMPLEX. APPL.ENVIRON.MICROBIOL. V. 81 470 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLI C:1466;
D:1465;
A:1466;
B:1465;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
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102.046 C3 H2 O4 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CP8 2.5 Å EC: 3.5.1.54 STRUCTURE OF THE AMIDASE DOMAIN OF ALLOPHANATE HYDROLASE FROM PSEUDOMONAS SP STRAIN ADP PSEUDOMONAS SP. HYDROLASE ATRAZINE BREAKDOWN PATHWAY
Ref.: X-RAY STRUCTURE OF THE AMIDASE DOMAIN OF ATZF, THE ALLOPHANATE HYDROLASE FROM THE CYANURIC ACID-MINERA MULTIENZYME COMPLEX. APPL.ENVIRON.MICROBIOL. V. 81 470 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4CP8 - 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 3 families.
1 4CP8 - MLI C3 H2 O4 C(C(=O)[O-....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4CP8 - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 OXL 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CP8; Ligand: MLI; Similar sites found with APoc: 172
This union binding pocket(no: 1) in the query (biounit: 4cp8.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1PN0 IPH 1.43737
2 1PN0 FAD 1.43737
3 5EB4 FAD 1.43737
4 4DHY GLC 1.49254
5 2RGJ FAD 1.49254
6 5AR0 GB8 1.64271
7 5BRT FAD 1.64271
8 1N1G BCP 1.64271
9 3AFH GSU 1.64271
10 1E5D FMN 1.74129
11 6GAS FAD 1.81269
12 4HA6 FAD 1.84805
13 5J60 FAD 1.875
14 1ZK4 AC0 1.99203
15 1ZK4 NAP 1.99203
16 5A1T OXM 2.05279
17 5A1T NAI 2.05279
18 6F97 FAD 2.07156
19 2C29 NAP 2.07715
20 2Q9U FMN 2.17391
21 2OHH FMN 2.22772
22 3ICS FAD 2.25873
23 3QVP FAD 2.25873
24 3ICR FAD 2.25873
25 4IMG NGF 2.38908
26 6FRN FMN 2.46407
27 3NTD FAD 2.6694
28 6G28 AR6 2.7248
29 6GAR FAD 2.86533
30 4RHE FMN 2.87081
31 2D7I UDP 2.87474
32 5MQ6 NDP 2.90076
33 3CGD NAD 2.91667
34 4WAS COO 3.02198
35 2GV8 NDP 3.08008
36 1VQW FAD 3.08008
37 2GVC FAD 3.08008
38 4IP7 FBP 3.08008
39 4OXX FMN 3.08642
40 4NBW NAD 3.11284
41 2O4C NAD 3.15789
42 2YY7 NAD 3.20513
43 5XDT GDP 3.24675
44 5XDT MB3 3.24675
45 6F7L FAD 3.28542
46 6H3O FAD 3.28542
47 4EMI FAD 3.41463
48 1X1T NAD 3.46154
49 5UY8 AMZ 3.49076
50 3O0Q TTP 3.49076
51 3O0Q GDP 3.49076
52 3O0Q ADN 3.49076
53 5NMX NAP 3.49076
54 2Q2V NAD 3.52941
55 4H8N NDP 3.54839
56 3IHG FAD 3.5514
57 5T79 NDP 3.61446
58 1LJ8 NAD 3.6961
59 6CI9 NAP 3.861
60 2XVF FAD 3.87931
61 5VN0 NAI 3.90144
62 5VN0 FAD 3.90144
63 2HJR APR 3.96341
64 5F5N NAD 4.15225
65 1H6H PIB 4.1958
66 1XG5 NAP 4.30108
67 5H68 AGS 4.31212
68 2CUL FAD 4.31212
69 3T31 DCQ 4.34783
70 3T31 FAD 4.34783
71 1MV8 NAD 4.3578
72 1MUU NAD 4.3578
73 1LBZ FBP 4.36508
74 2CDU FAD 4.42478
75 5HSA FAS 4.51745
76 3RHJ NAP 4.51745
77 4X1Z FUC GAL NDG 4.51807
78 3S5W FAD 4.53564
79 4MO2 FDA 4.61957
80 5UAO FAD 4.62107
81 5WGR FAD 4.72279
82 4DPL NAP 4.73538
83 4BGB ADP 4.92308
84 4L1F FAD 4.92813
85 3QWB NDP 4.92813
86 3FC4 EDO 4.92813
87 5YLT SFG 4.94297
88 5YLT C7N 4.94297
89 1XVA SAM 5.13699
90 3RNM FAD 5.17241
91 3CQD ATP 5.17799
92 4TQG NDP 5.26316
93 4P5E N6P 5.26316
94 4IF4 BEF 5.28846
95 5J6Y BGC 5.31915
96 5J6Y GLC 5.31915
97 3Q9T FAY 5.33881
98 5OC1 FAD 5.33881
99 4PLT OXM 5.43807
100 4PLT NAI 5.43807
101 1SOW NAD 5.4878
102 1RP0 AHZ 5.6338
103 4JBI NDP 5.67568
104 5NUF NAD 5.72289
105 3AB1 FAD 5.83333
106 3H8C NSZ 5.90909
107 1WG8 SAM 5.96491
108 1GUZ NAD 6.12903
109 1GV0 NAD 6.12903
110 5YSS NAD 6.25
111 2OFW ADX 6.25
112 2Q1W NAD 6.30631
113 1GQ2 NAP 6.30631
114 4BR5 ANP 6.3655
115 3RFV NAI 6.36704
116 3RFV 15L 6.36704
117 1WDI CIT 6.37681
118 5Z75 NAD 6.42202
119 2DTX BMA 6.43939
120 3PFD FDA 6.61578
121 5GSN MMZ 6.62252
122 5GSN FAD 6.62252
123 5GSN NAP 6.62252
124 3KAP FMN 6.80272
125 1U9Q 186 6.97674
126 3CF6 SP1 6.98152
127 5EVY FAD 7.07763
128 2F01 BTQ 7.08661
129 2F01 BTN 7.08661
130 4XV1 904 7.19178
131 1MHW BP4 CYS DAR TYR PEA 7.42857
132 3WG6 NDP 7.49186
133 4CQE CQE 7.55396
134 2QRK AMP 7.61421
135 5O4J SAH 7.66423
136 5O4J 9KH 7.66423
137 5O4J PJL 7.66423
138 3RLF ANP 7.80287
139 3WXM GTP 7.97872
140 4GLL NAD 8.00821
141 3EI9 PL6 8.33333
142 1O94 ADP 8.71212
143 3F6R FMN 8.78378
144 6FSG FMN 8.84354
145 3COW 52H 8.9701
146 1Z82 NDP 9.25373
147 2YVJ FAD 10.0917
148 2GAG FOA 10.101
149 5NUL FMN 10.1449
150 3LAD FAD 10.5042
151 1NJR XYL 10.5634
152 4XF6 INS 11.2936
153 4XF6 LIP 11.2936
154 4XF6 ADP 11.2936
155 2QZZ NAP 11.499
156 2QZZ EMF 11.499
157 2F5Z FAD 12.5
158 3QBT GNP 12.6437
159 4ZA2 NAD 12.6482
160 2ZGY GDP 12.8125
161 5UKL SIX 12.9032
162 3PPM JG1 12.9363
163 6ACS CIT 13.1783
164 6GAQ FMN 14.2857
165 1M21 PHE CSI LEU PHA 20.4771
166 5JE8 NAD 21.5232
167 1AKV FMN 23.8095
168 3A2Q ACA ACA 34.4828
169 4YJI TYL 36.7556
170 3A1I UNU 38.3984
171 1O9P MLA 40.5797
172 5H6S HDH 42.2037
Pocket No.: 2; Query (leader) PDB : 4CP8; Ligand: MLI; Similar sites found with APoc: 114
This union binding pocket(no: 2) in the query (biounit: 4cp8.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3AAQ ARU 1.13314
2 1DSS NAD 1.5015
3 1EBG PAH 1.6055
4 1U8V FAD 1.84805
5 1I8T FAD 1.90736
6 3LXD FAD 1.92771
7 3P3G 3P3 2
8 3P3G UKW 2
9 2GMH FAD 2.05339
10 1ORR NAD 2.05339
11 3V1Y NAD 2.07715
12 2BUP ATP 2.09974
13 2BUP ADP 2.09974
14 1HDG NAD 2.10843
15 3A06 NDP 2.12766
16 2O3Z AI7 2.21402
17 1LDN NAD 2.21519
18 3NZK C90 2.2508
19 3ICT FAD 2.25873
20 5VW2 FDA 2.25873
21 5VW2 NAP 2.25873
22 3G2Y GF4 2.28137
23 5GM9 CBK 2.34742
24 4POO SAM 2.5
25 3JQQ A2P 2.53165
26 2D2I NAP 2.63158
27 5EOO CIT 2.64151
28 6AIN FAD 2.87081
29 5HWO HMG 2.87474
30 5NE2 DGL 2.8777
31 4YRY FAD 2.89855
32 3B1J NAD 2.94985
33 3B20 NAD 2.94985
34 4WKI 3PW 2.97872
35 5ARK UMP 2.98507
36 5U3B 7TD 3.01003
37 1N5D NDP 3.125
38 4C2C ALA ALA ALA 3.13901
39 5UR0 NAD 3.15186
40 2VBA P4T 3.20197
41 1QFY FAD 3.24675
42 1QFY NAP 3.24675
43 6AM8 PLT 3.28283
44 3ENG CBI 3.28639
45 3LZW FAD 3.31325
46 6CUZ FEV 3.35052
47 1QO8 FAD 3.49076
48 1CZR FMN 3.5503
49 5WS9 AMP 3.57895
50 1BXK NAD 3.66197
51 3V1U NAD 3.67965
52 3GDN FAD 3.6961
53 3GDN HBX 3.6961
54 4K91 SIN 3.75723
55 4Z0H NAD 3.89222
56 2NAD NAD 4.07125
57 1PL6 572 4.21348
58 9LDT NAD 4.21687
59 2O07 SPD 4.27632
60 1L1Q 9DA 4.31212
61 5G5G FAD 4.36681
62 2PS1 ORO 4.42478
63 2PS1 PRP 4.42478
64 2WGV CIT 4.43548
65 1F8Y 5MD 4.4586
66 4B2D FBP 4.51745
67 3HUN ZZ7 4.63576
68 3KLJ FAD 4.67532
69 1PS9 NAP 4.72279
70 4A59 AMP 4.72279
71 4A1O JLN 4.78011
72 1CER NAD 4.83384
73 4Y1B NAP 4.94118
74 5T9E NAP 5.16605
75 4ZRN NAD 5.44872
76 4ZOH FAD 5.54415
77 3GZ8 APR 5.55556
78 3D91 REM 5.57185
79 4Z87 5GP 5.71429
80 5NUE NAD 5.72289
81 2D7C GTP 5.98802
82 4H2D FMN 6.06061
83 5T9F TYR 6.27306
84 1DJL NAP 6.28019
85 3RYC GTP 6.29371
86 3LU1 NAD 6.3655
87 4ZUL UN1 6.57084
88 5Y77 FAD 6.77618
89 3H78 BE2 6.96379
90 4LNU GTP 7.07692
91 3ITJ CIT 7.10059
92 5UJ3 CE4 7.24138
93 1J0D 5PA 7.33138
94 5CMK GLU 7.72201
95 1HYH NAD 7.76699
96 5X68 FAD 7.80287
97 3NY4 SMX 7.80287
98 1UYY BGC BGC 8.39695
99 1T3Q FAD 8.92857
100 2A92 NAI 9.03427
101 2FCR FMN 9.24856
102 4BJH PAL 9.31677
103 2BSA NAP 10.2669
104 2BSA FAD 10.2669
105 3HRD FAD 10.625
106 5Z2M GTP 10.8696
107 1P77 ATR 10.883
108 4N82 FMN 11.7978
109 2E1A MSE 12
110 5UBG PRT 12.8319
111 4HEQ FMN 14.3836
112 3KO8 NAD 16.3462
113 5VEG FMN 20.7865
114 1ZC3 GNP 21.7143
Pocket No.: 3; Query (leader) PDB : 4CP8; Ligand: MLI; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 4cp8.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3NT6 FAD 2.25873
2 4YNU LGC 2.46407
3 1PEA ACM 2.85714
4 3CGB FAD 2.91667
5 2RGO FAD 3.49076
6 2WKV COA 4.33673
7 2PV7 NAD 4.69799
8 2GJ8 ALF GDP 5.81395
Pocket No.: 4; Query (leader) PDB : 4CP8; Ligand: MLI; Similar sites found with APoc: 99
This union binding pocket(no: 4) in the query (biounit: 4cp8.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1Q9I FAD 1.23203
2 1Q9I TEO 1.23203
3 1AL8 DHP 1.39276
4 2ZB4 NAP 1.40056
5 1ZK7 FAD 1.92719
6 4NTD FAD 2.05882
7 1Q1R FAD 2.08817
8 3A06 FOM 2.12766
9 2JK0 ASP 2.15385
10 6FP4 FAD 2.17391
11 1UXG NAD 2.26537
12 1UXG FUM 2.26537
13 4YNU FAD 2.46407
14 5J5Z FAD 2.46407
15 4IQY AR6 2.5
16 3OZ2 FAD 2.51889
17 5ZI2 NAD 2.6087
18 1DJN ADP 2.6694
19 3OTI TYD 2.76382
20 3A4V NAD 2.83912
21 3A4V PYR 2.83912
22 1BZL FAD 2.88066
23 4B1V ATP 2.92553
24 4B1V LAB 2.92553
25 2FXU ATP 2.93333
26 4OOE FOM 2.9703
27 4OOE NDP 2.9703
28 5U5G NAP 3.05085
29 5UR1 YY9 3.21543
30 6DEF GCP 3.32481
31 1PNO NAP 3.33333
32 4D86 ADP 3.37349
33 4EMI NAD 3.41463
34 1A5Z NAD 3.44828
35 1Z45 NAD 3.49076
36 3GD4 FAD 3.49076
37 4BV6 FAD 3.49076
38 2PHN GDP 3.54331
39 1PZG A3D 3.62538
40 2I3G NAP 3.69318
41 3RS8 APR 3.6961
42 2XYA 7L4 3.84615
43 4NTC FAD 3.8806
44 2Q7V FAD 4
45 2NPX FAD 4.10678
46 2NPX NAD 4.10678
47 2ZXI FAD 4.10678
48 4A0S NAP 4.10678
49 9LDB NAD 4.21687
50 4TSK NDP 4.28571
51 2WET FAD 4.31212
52 3FG2 FAD 4.45545
53 3S5W NAP 4.53564
54 4EMJ FAD 4.6729
55 1KNR FAD 4.92813
56 5F7Y GLC GAL NAG GAL FUC A2G 5
57 5F7N NAG GAL FUC FUC A2G 5
58 4ZH7 FUC GAL NAG GAL FUC 5.13347
59 5TUF FAD 5.13447
60 5TUK FAD 5.14706
61 1UJ2 ADP 5.15873
62 1UJ2 C5P 5.15873
63 3VPH OXM 5.16129
64 3VPH NAD 5.16129
65 5U61 7WG 5.19031
66 2YBQ SAH 5.47945
67 1O6Z NAD 5.61056
68 5ODQ FAD 5.71429
69 5FSY AR6 6.01504
70 4WZH FMN 6.05187
71 5EZ7 FAD 6.16016
72 1HYE NAP 6.38978
73 1YAG ATP 6.4
74 3UIE ADX 6.5
75 1GEG NAD 6.64062
76 1TDF FAD 6.64557
77 5F7R GLC GLC 6.68317
78 5TWB FAD 6.97674
79 1D4O NAP 7.06522
80 1JZS MRC 7.18686
81 6CEP NAD 7.48503
82 6CEP OXM 7.48503
83 5K0A FAD 7.57576
84 5THQ NDP 7.72059
85 2B6N ALA PRO THR 7.91367
86 1EK6 UPG 8.04598
87 1EK6 NAI 8.04598
88 3U4C NDP 8.18505
89 5K4W THR 8.41121
90 5K4W NAI 8.41121
91 5NC1 NAG 8.43882
92 3TKA SAM 8.64553
93 5N0J FAD 8.82957
94 4PLG NAI 10.1796
95 4PLG OXM 10.1796
96 3LM9 FRU 10.9272
97 4URS C2E 11.7021
98 4R74 F6P 13.7577
99 2OI9 GLN LEU SER PRO PHE PRO PHE ASP LEU 24.7934
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