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Receptor
PDB id Resolution Class Description Source Keywords
3A76 2.25 Å EC: 4.5.1.- THE CRYSTAL STRUCTURE OF LINA SPHINGOMONAS PAUCIMOBILIS BARREL FOLD LYASE DETOXIFICATION
Ref.: CRYSTAL STRUCTURE OF G-HEXACHLOROCYCLOHEXANE DEHYDROCHLORINASE LINA FROM SPHINGOBIUM JAPONICUM U J.MOL.BIOL. 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:502;
B:501;
C:500;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SPD A:300;
B:301;
C:302;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
145.246 C7 H19 N3 C(CCN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3A76 2.25 Å EC: 4.5.1.- THE CRYSTAL STRUCTURE OF LINA SPHINGOMONAS PAUCIMOBILIS BARREL FOLD LYASE DETOXIFICATION
Ref.: CRYSTAL STRUCTURE OF G-HEXACHLOROCYCLOHEXANE DEHYDROCHLORINASE LINA FROM SPHINGOBIUM JAPONICUM U J.MOL.BIOL. 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3A76 - SPD C7 H19 N3 C(CCNCCCN)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3A76 - SPD C7 H19 N3 C(CCNCCCN)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3A76 - SPD C7 H19 N3 C(CCNCCCN)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SPD; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 SPD 1 1
2 TER 0.869565 1
3 37Z 0.85 0.913043
4 SPM 0.809524 1
5 NSD 0.75 0.913043
6 SS9 0.607143 0.958333
7 Q9C 0.545455 0.71875
8 SP5 0.514286 0.71875
9 FKS 0.5 0.638889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A76; Ligand: SPD; Similar sites found with APoc: 153
This union binding pocket(no: 1) in the query (biounit: 3a76.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5HZ9 5M8 None
2 5IXG OTP None
3 4NJS G08 None
4 3JZB 4HY None
5 5W75 SUC 1.13636
6 2XI7 XI7 1.13636
7 4QTB 38Z 1.13636
8 4CUB GAL NAG 1.70455
9 2A8Y MTA 1.70455
10 5AHS COA 1.70455
11 1ZXM ANP 1.70455
12 2HZQ STR 1.72414
13 6CZI 38E 1.78571
14 5E7V M7E 2.27273
15 5EYK 5U5 2.27273
16 3L9R L9Q 2.27273
17 1OFZ FUL 2.84091
18 4R57 ACO 2.84091
19 3FC2 IBI 2.84091
20 4H6B 10X 2.84091
21 4H6B 10Y 2.84091
22 1M9H NAD 2.84091
23 1PZX PLM 2.84091
24 5LJB RTL 2.96296
25 5A3T MMK 3.40909
26 2GN4 UD1 3.40909
27 5ICK FEZ 3.40909
28 4RFR RHN 3.40909
29 3Q60 ATP 3.40909
30 2IV3 UDP 3.40909
31 3DJF BC3 3.40909
32 1YUC EPH 3.40909
33 4KS7 X4Z 3.40909
34 2B9I ADP 3.40909
35 2PHN GDP 3.40909
36 5IVE 6E8 3.40909
37 4IJP 1EH 3.40909
38 2B9J ADP 3.40909
39 4CNK MEU 3.40909
40 1Y0G 8PP 3.97727
41 6C0T EE4 3.97727
42 1V7C HEY 3.97727
43 5USZ SKE 3.97727
44 5XFV FMN 3.97727
45 5A5W GUO 3.97727
46 4E93 GUI 3.97727
47 1QZR ANP 3.97727
48 3RE4 TO1 3.97727
49 3H55 GLA 3.97727
50 1ZHX HC3 3.97727
51 2FXD DR7 4.0404
52 4K7O EKZ 4.16667
53 4D52 GXL 4.54545
54 4D52 GIV 4.54545
55 6CI9 NAP 4.54545
56 1YKD CMP 4.54545
57 4WB7 ATP 4.54545
58 4IJR NDP 4.54545
59 4PNI KQQ 4.54545
60 4D4U FUC GAL 4.54545
61 1GQG DCD 4.54545
62 3T50 FMN 4.6875
63 2JAP J01 4.8583
64 3SAO NKN 5
65 2R5N R5P 5.11364
66 2R5N RP5 5.11364
67 2FFU UDP 5.11364
68 3NRR D16 5.11364
69 3NRR NAP 5.11364
70 2R5N TPP 5.11364
71 5NDF UDP 5.11364
72 5NDF LU2 5.11364
73 3VVY ET 5.15464
74 3UYK 0CX 5.42636
75 2GTE VA 5.64516
76 5H4S RAM 5.68182
77 2Z7R STU 5.68182
78 4QLX KTC 5.68182
79 1U5R ATP 5.68182
80 1OFD FMN 5.68182
81 5GVL PLG 5.68182
82 5GVL GI8 5.68182
83 3FSM 2NC 5.68182
84 6C1S EFV 5.68182
85 4Q5M ROC 5.68182
86 5U98 1KX 6.06061
87 3STD MQ0 6.06061
88 6E2O S0L 6.25
89 2Z93 END 6.25
90 3IP8 B85 6.25
91 1ZDT PEF 6.25
92 5D85 P1T 6.25
93 4B0T ADP 6.25
94 1QS0 TDP 6.25
95 1EP2 FAD 6.25
96 1YP0 PEF 6.25
97 1WHT BZS 6.53595
98 5TO8 7FM 6.81818
99 5C03 AGS 6.81818
100 1VBH PEP 6.81818
101 4YZN 4K5 6.81818
102 2PTR 2SA 6.81818
103 5L9B AKG 7.38636
104 3HRD FAD 7.87879
105 4O4K 2PK 7.95455
106 1N46 PFA 7.95455
107 1T36 U 7.95455
108 3B00 16A 7.95455
109 5LI9 ACP 7.95455
110 1H8P PC 8.25688
111 3PNA CMP 8.44156
112 6HTO MET 8.52273
113 6HTO 5AD 8.52273
114 1SGJ OAA 8.52273
115 5LPZ ADP 9.09091
116 5WO4 B7V 9.09091
117 3PVW QRX 9.65909
118 4WW7 AMP 9.65909
119 4Y93 746 9.65909
120 5FBN 5WF 9.65909
121 1ERB ETR 9.65909
122 5NBW 8SK 9.65909
123 2YJ0 420 10.1449
124 1QIN GIP 10.2273
125 2AWN ADP 10.2273
126 3GWL FAD 10.3774
127 3FW4 CAQ 11.3636
128 3KFC 61X 11.3636
129 2ZMF CMP 11.3636
130 3V8S 0HD 11.3636
131 1ITZ TPP 11.3636
132 5YJF SAH 11.9318
133 5UY8 AMZ 12.5
134 2CET PGI 12.5
135 5HA0 LTD 12.8205
136 4WZH FMN 13.0682
137 3OIX FMN 13.0682
138 5JKG 6LF 13.6364
139 3WBG 2AN 14.3791
140 2YG2 S1P 14.5349
141 2YG2 FLC 14.5349
142 5BNW 12V 14.7727
143 5ODQ 9SB 14.7727
144 5Z84 CHD 15.2174
145 5ZCO PGV 15.2174
146 4LA7 A1O 16.4773
147 3RI1 3RH 17.0455
148 5NBP BGC BGC BGC 17.6136
149 5W10 CMP 20.4545
150 4Y4V DAL 24.4318
151 5J6D 6H5 24.4318
152 5BJX UDP 28.4091
153 5BJX NAD 28.4091
Pocket No.: 2; Query (leader) PDB : 3A76; Ligand: SPD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3a76.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3A76; Ligand: SPD; Similar sites found with APoc: 201
This union binding pocket(no: 3) in the query (biounit: 3a76.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4WN5 MVC None
2 5UR6 8KM None
3 5OYH T99 None
4 1V0C KNC None
5 3MTX PGT None
6 5IXH OTP None
7 6EUX BYB None
8 2X34 UQ8 1.13636
9 2X32 OTP 1.13636
10 1ZTH ADP 1.13636
11 3M3E GAL A2G NPO 1.24224
12 4MNS 2AX 1.25786
13 3T4L ZEA 1.70455
14 1E3W NAD 1.70455
15 6GNO XDI 2.22222
16 5XIJ 873 2.27273
17 1U0A BGC BGC BGC BGC 2.27273
18 5XIJ ANP 2.27273
19 5HRA DAS 2.27273
20 1KGI T4A 2.3622
21 3E85 BSU 2.53165
22 1N5S ADL 2.67857
23 5C8W PCG 2.7972
24 4CSV STI 2.84091
25 3RGA LSB 2.84091
26 1VJY 460 2.84091
27 6GIN IR2 2.84091
28 6CLV 6MB 2.84091
29 5DRB 5FJ 2.84091
30 1YKJ PHB 2.84091
31 4BOL J0J 2.84091
32 6ES0 BW8 2.84091
33 6E08 NAP 2.84091
34 3OJI PYV 2.84091
35 1VPM COA 2.95858
36 4IEN COA 3.06748
37 5H2U 1N1 3.40909
38 5VCV 1N1 3.40909
39 2OFV 242 3.40909
40 2XZ9 PYR 3.40909
41 4EWH T77 3.40909
42 1XG4 ICT 3.40909
43 4YDQ ANP 3.40909
44 4YDQ HFG 3.40909
45 4K26 SFF 3.40909
46 6APF CIT 3.40909
47 4K26 NDP 3.40909
48 2XK9 XK9 3.40909
49 5N87 N66 3.83387
50 3GC8 B45 3.97727
51 3SXS PP2 3.97727
52 5J75 6GQ 3.97727
53 6MPT C30 3.97727
54 1VA6 ADP 3.97727
55 1SKQ GDP 3.97727
56 2PZI AXX 3.97727
57 6BYM HC3 3.97727
58 1VA6 P2S 3.97727
59 3SHR CMP 3.97727
60 1OPK P16 3.97727
61 5GM5 CBI 3.97727
62 1OKE BOG 3.97727
63 5KJW 53C 3.97727
64 1OZH HE3 3.97727
65 4GYS MLI 3.97727
66 2CM4 RCL 4
67 5UWA 8ND 4.4335
68 1WUB OTP 4.54545
69 5MJA 7O3 4.54545
70 3C2O NTM 4.54545
71 2XVD AS6 4.54545
72 3ILR SGN IXD 4.54545
73 3ILR SGN 4.54545
74 3ILR IXD 4.54545
75 5ECP ATP 4.54545
76 5ECP JAA 4.54545
77 5ECP MET 4.54545
78 3OF1 CMP 4.54545
79 2Z77 HE7 4.54545
80 4FC7 COA 4.54545
81 4FC7 NAP 4.54545
82 5KD6 6C7 4.54545
83 5YRV 5AD 4.54545
84 6GQM F8H 4.54545
85 2VG1 FPP 4.54545
86 1OGX EQU 4.58015
87 1MH5 HAL 4.78261
88 3OCP CMP 5.03597
89 4N9I PCG 5.11364
90 6AM8 PLT 5.11364
91 4G31 0WH 5.11364
92 6CUZ FEV 5.11364
93 4QDF 30Q 5.68182
94 5HES 032 5.68182
95 3GE7 AFQ 5.68182
96 5EO8 TFU 5.68182
97 5FKP 6UL 5.68182
98 3H78 BE2 5.68182
99 3ETH ATP 5.68182
100 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 5.68182
101 4QRH 0O2 5.68182
102 3GGU 017 6.06061
103 1NE6 SP1 6.25
104 3LVW GSH 6.25
105 3KCC CMP 6.25
106 5O0J GLC 6.25
107 6F7L CWH 6.25
108 2PTM CMP 6.25
109 4DXD 9PC 6.25
110 4D06 NAR 6.71378
111 2A1L PCW 6.81818
112 2IGA XX2 6.81818
113 4F7E 0SH 6.81818
114 1TKB N1T 6.81818
115 1W85 TDP 6.81818
116 5KBF CMP 6.81818
117 3T3C 017 7.07071
118 2A4W BLM 7.24638
119 5MU6 MYA 7.38636
120 5MU6 KFK 7.38636
121 2RGO FAD 7.38636
122 5K8S CMP 7.43243
123 3CF6 SP1 7.78443
124 4FFG 0U8 7.95455
125 4V3C C 7.95455
126 4QED NAP 7.95455
127 4ONA UW1 7.95455
128 4A4X JUP 7.95455
129 5AE9 OKO 7.95455
130 3LXK MI1 7.95455
131 4YZC STU 7.95455
132 4P7X YCP 7.95455
133 4P7X AKG 7.95455
134 2GJ5 VD3 8.02469
135 4XV1 904 8.52273
136 3G5D 1N1 8.52273
137 3HQP ATP 8.52273
138 5E2N V14 8.52273
139 4BVA T3 8.52273
140 3HQP OXL 8.52273
141 4CQE CQE 8.52273
142 4XTX 590 8.52273
143 5UMY TNN 8.57143
144 4ZSI GLP 8.77193
145 6CAY ERG 8.87574
146 2HK5 1BM 9.09091
147 3VRY B43 9.09091
148 6G0X RAM GLC GLA NAG NDG NAG 9.09091
149 4GJ3 0XP 9.09091
150 4AR8 IP8 GLY PRO ALA 9.09091
151 4ONC 40B 9.09091
152 3MWS 017 9.09091
153 4O9S 2RY 9.65909
154 2YAK OSV 9.65909
155 5NCF 8T5 9.73451
156 6C8X BVR 10.101
157 4NVP 7CH 10.2273
158 4ITH RCM 10.2273
159 2WPU KYT 10.6918
160 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 11.2245
161 4P5Z Q7M 11.3636
162 5C3R AKG 11.3636
163 5C3R HMU 11.3636
164 4YZ5 SLT 11.9318
165 4QIJ 1HA 11.9318
166 4XCB HY0 11.9318
167 6FE1 V14 11.9318
168 3H22 B53 11.9318
169 5NKB 8ZT 12.5
170 3MF2 AMP 12.5
171 1P1M MET 12.5
172 5LUN ARG 12.5
173 4PFT MAB 13.0682
174 2WEI VGG 13.0682
175 1OLS TDP 13.0682
176 1JGU HBC 13.0682
177 1T7Q 152 13.6364
178 1T7Q COA 13.6364
179 3AI7 TPP 13.6364
180 5T8O 76Z 14.2045
181 2Q0D ATP 14.2045
182 4Y8D 49J 14.2857
183 4YLZ LAT NAG GAL 14.3791
184 4U0I 0LI 14.7727
185 3WDX BGC BGC GLC 14.7727
186 5JAX 6J7 14.7727
187 4P42 PEE 15.3409
188 4RF7 ARG 15.3409
189 5A89 FMN 15.3846
190 5KWY C3S 15.7895
191 4WOE ADP 15.9091
192 2Y6O 1N1 15.9091
193 4AVB CMP 17.0455
194 5LS7 ACO 17.0732
195 4KBA 1QM 17.6136
196 3AHC TPP 17.6136
197 1TKK ALA GLU 18.1818
198 1OGZ EQU 19.2
199 5NLM IOS 19.3182
200 2G50 PYR 21.5909
201 4J0M BLD 22.1591
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