Receptor
PDB id Resolution Class Description Source Keywords
4Q40 1.83 Å EC: 3.5.3.1 CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI ARGINASE IN COMPLEX VALINE SCHISTOSOMA MANSONI ARGINASE-DEACETYLASE FOLD HYDROLASE
Ref.: CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI ARGINASE, POTENTIAL DRUG TARGET FOR THE TREATMENT OF SCHISTOS BIOCHEMISTRY V. 53 4671 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:404;
B:404;
C:406;
C:405;
B:405;
A:406;
A:405;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MN D:401;
D:402;
C:403;
B:401;
A:401;
C:402;
A:402;
B:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
IMD C:407;
B:408;
B:407;
A:408;
A:407;
C:401;
B:406;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
69.085 C3 H5 N2 c1c[n...
VAL A:403;
D:403;
B:403;
C:404;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
117.146 C5 H11 N O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Q3S 2.11 Å EC: 3.5.3.1 CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI ARGINASE IN COMPLEX INHIBITOR ABHPE SCHISTOSOMA MANSONI ARGINASE-DEACETYLASE FOLD HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI ARGINASE, POTENTIAL DRUG TARGET FOR THE TREATMENT OF SCHISTOS BIOCHEMISTRY V. 53 4671 2014
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4Q3S Kd = 0.26 uM X7A C13 H28 B N2 O5 [B-](CCCC[....
2 4Q42 - ORN C5 H12 N2 O2 C(C[C@@H](....
3 4Q40 - VAL C5 H11 N O2 CC(C)[C@@H....
4 4Q3U Kd = 0.36 uM NNH C5 H12 N4 O3 [H]/N=C(/N....
5 4Q41 - LYS C6 H15 N2 O2 C(CC[NH3+]....
6 4Q3Q Kd = 1.3 uM ABH C6 H15 B N O5 [B-](CCCC[....
7 4Q3T Kd = 0.33 uM HAR C6 H14 N4 O3 C(C[C@@H](....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4Q3S Kd = 0.26 uM X7A C13 H28 B N2 O5 [B-](CCCC[....
2 4Q42 - ORN C5 H12 N2 O2 C(C[C@@H](....
3 4Q40 - VAL C5 H11 N O2 CC(C)[C@@H....
4 4Q3U Kd = 0.36 uM NNH C5 H12 N4 O3 [H]/N=C(/N....
5 4Q41 - LYS C6 H15 N2 O2 C(CC[NH3+]....
6 4Q3Q Kd = 1.3 uM ABH C6 H15 B N O5 [B-](CCCC[....
7 4Q3T Kd = 0.33 uM HAR C6 H14 N4 O3 C(C[C@@H](....
50% Homology Family (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4Q3S Kd = 0.26 uM X7A C13 H28 B N2 O5 [B-](CCCC[....
2 4Q42 - ORN C5 H12 N2 O2 C(C[C@@H](....
3 4Q40 - VAL C5 H11 N O2 CC(C)[C@@H....
4 4Q3U Kd = 0.36 uM NNH C5 H12 N4 O3 [H]/N=C(/N....
5 4Q41 - LYS C6 H15 N2 O2 C(CC[NH3+]....
6 4Q3Q Kd = 1.3 uM ABH C6 H15 B N O5 [B-](CCCC[....
7 4Q3T Kd = 0.33 uM HAR C6 H14 N4 O3 C(C[C@@H](....
8 3SKK - 4U7 C7 H15 B F2 N O5 [B-](CCCC[....
9 3GN0 Ki = 3.9 mM DMO C6 H12 F2 N2 O2 C(CC(C(F)F....
10 1WVA Kd = 270 nM S2C C5 H13 B N O5 S [B-](CCSC[....
11 3KV2 Kd = 47.51 nM NNH C5 H12 N4 O3 [H]/N=C(/N....
12 2PHO Kd > 0.1 mM TSZ C H5 N3 S C(=S)(N)NN
13 4IE1 - 1EC C9 H21 B N O6 [B-](CCCC[....
14 3MFW Ki = 300 uM B3U C6 H10 N4 O2 c1c([nH]c(....
15 3LP4 Kd = 13100 nM LYS C6 H15 N2 O2 C(CC[NH3+]....
16 3GMZ - ORN C5 H12 N2 O2 C(C[C@@H](....
17 4GSZ - ABH C6 H15 B N O5 [B-](CCCC[....
18 3SJT - 5AB C7 H17 B N O5 [B-](CCCC[....
19 2PLL Kd = 5 nM ABH C6 H15 B N O5 [B-](CCCC[....
20 3MFV Ki = 3000 uM Z70 C7 H12 N4 O2 c1c([nH]c(....
21 4GSV - ABH C6 H15 B N O5 [B-](CCCC[....
22 3DJ8 - EXY C8 H15 N O3 C1[C@H](O1....
23 1WVB - S2C C5 H13 B N O5 S [B-](CCSC[....
24 4HWW ic50 = 1450 nM X7A C13 H28 B N2 O5 [B-](CCCC[....
25 3E6V Kd = 147 nM ABH C6 H15 B N O5 [B-](CCCC[....
26 3THH - ABH C6 H15 B N O5 [B-](CCCC[....
27 3LP7 Kd = 3600 nM HAR C6 H14 N4 O3 C(C[C@@H](....
28 2AEB Kd = 5 nM ABH C6 H15 B N O5 [B-](CCCC[....
29 3THJ - ORN C5 H12 N2 O2 C(C[C@@H](....
30 3F80 Kd = 60 uM 6HN C6 H12 N2 O4 C(CC[N+](=....
31 3E6K Kd = 7000 nM ABH C6 H15 B N O5 [B-](CCCC[....
32 4HXQ ic50 = 60 nM X8A C14 H30 B N2 O5 [B-](CCCC[....
33 4GWD - ABH C6 H15 B N O5 [B-](CCCC[....
34 4I06 ic50 = 67 nM X8A C14 H30 B N2 O5 [B-](CCCC[....
35 4IXV ic50 = 240 nM XA1 C18 H29 B Cl N2 O5 [B-](CCCC[....
36 4IE3 ic50 = 980 nM 1EE C13 H28 B N2 O6 [B-](CCCC[....
37 4IE2 ic50 = 4500 nM 1EC C9 H21 B N O6 [B-](CCCC[....
38 4HZE ic50 = 1920 nM X7A C13 H28 B N2 O5 [B-](CCCC[....
39 4IXU ic50 = 290 nM 38I C20 H30 B Cl2 N2 O5 [B-](CCCC[....
40 4IU4 Ki ~ 10 uM S2C C5 H13 B N O5 S [B-](CCSC[....
41 4IU1 Ki ~ 50 uM NNH C5 H12 N4 O3 [H]/N=C(/N....
42 4IU5 - ORN C5 H12 N2 O2 C(C[C@@H](....
43 4IU0 Ki = 1.3 uM ABH C6 H15 B N O5 [B-](CCCC[....
44 1T5G - ARG C6 H15 N4 O2 C(C[C@@H](....
45 1D3V Kd = 0.11 uM ABH C6 H15 B N O5 [B-](CCCC[....
46 1HQG - ORN C5 H12 N2 O2 C(C[C@@H](....
47 1T4T ic50 < 400 uM DIR C4 H10 N4 O3 C([C@@H](C....
48 1T5F Ki ~ 60 uM DHH C7 H15 N O4 C(CCC(O)O)....
49 1P8R - S2C C5 H13 B N O5 S [B-](CCSC[....
50 1HQ5 Kd = 2.22 uM S2C C5 H13 B N O5 S [B-](CCSC[....
51 3E9B Ki = 4500 nM S2C C5 H13 B N O5 S [B-](CCSC[....
52 5CEV - LYS C6 H15 N2 O2 C(CC[NH3+]....
53 3CEV - ARG C6 H15 N4 O2 C(C[C@@H](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VAL; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL 1 1
2 THR 0.65 0.714286
3 DAL 0.611111 0.882353
4 ALA 0.611111 0.882353
5 ILE 0.565217 0.727273
6 HGY 0.473684 0.608696
7 DBB 0.454545 0.681818
8 ABA 0.454545 0.681818
9 LEU 0.44 0.772727
10 CDV 0.407407 0.607143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Q3S; Ligand: X7A; Similar sites found: 248
This union binding pocket(no: 1) in the query (biounit: 4q3s.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q37 3AL 0.005982 0.42815 1.10497
2 1SB8 UD2 0.003028 0.40572 1.13636
3 1SB8 NAD 0.00243 0.40544 1.13636
4 3LEO GSH 0.0006192 0.40296 1.29032
5 3MAG 3MA 0.001456 0.49624 1.30293
6 1YBH FAD 0.0001169 0.4738 1.55844
7 2ZX7 ZX7 0.00004708 0.43871 1.55844
8 2VJJ RAM GLC GAL NAG NAG GLC 0.002245 0.40788 1.55844
9 1GR0 NAD 0.0006628 0.44106 1.63488
10 4QN7 G39 0.0002726 0.42232 1.81818
11 4KQL 1SG 0.004217 0.40691 1.81818
12 1D6H COA 0.0026 0.40079 1.81818
13 2BJF DXC 0.0008153 0.41472 1.82371
14 1P4C FMN 0.0000855 0.46719 1.84211
15 2R7K AMZ 0.0017 0.43642 1.93906
16 2R7K ACP 0.0017 0.43642 1.93906
17 2H6B 3C4 0.002315 0.41117 2
18 4FWE FAD 0.0005727 0.42173 2.07792
19 3ODU ITD 0.01668 0.40575 2.07792
20 2NZ2 CIR 0.0004805 0.40245 2.07792
21 2P2V CSF 0.0006878 0.42506 2.08333
22 3IU9 T07 0.001478 0.42 2.08333
23 1K27 MTM 0.00002499 0.44946 2.12014
24 1NNU NAD 0.006769 0.40948 2.18341
25 1NNU TCT 0.006769 0.40948 2.18341
26 4EA7 JB2 0.001682 0.42143 2.27273
27 4EA7 COA 0.001682 0.42143 2.27273
28 4W6Z 8ID 0.0006969 0.41106 2.30548
29 1K97 ASP 0.001398 0.43349 2.33766
30 1K97 CIR 0.001398 0.43349 2.33766
31 2F2U M77 0.002532 0.42836 2.33766
32 4N02 FNR 0.001039 0.42098 2.33766
33 3SHR CMP 0.001481 0.43781 2.34114
34 1KW6 BPY 0.001972 0.41803 2.39726
35 1JQ5 NAD 0.02962 0.40101 2.43243
36 2BLE 5GP 0.0004199 0.43904 2.45232
37 1RSD PSB 0.02778 0.41024 2.47934
38 4LTN FMN 0.001282 0.41057 2.53807
39 2ZO9 MLI 0.0000748 0.48701 2.55474
40 1V1A ADP 0.00009186 0.42753 2.589
41 2RDT FMN 0.00001612 0.48243 2.5974
42 2RDT 2RD 0.00007164 0.4698 2.5974
43 2R0N TGC 0.0008342 0.45731 2.5974
44 1WDA BAG 0.006604 0.41605 2.5974
45 3F3E LEU 0.0006136 0.414 2.5974
46 3CKZ ZMR 0.001934 0.40287 2.5974
47 1G8S MET 0.005377 0.43605 2.6087
48 2WL9 MBD 0.0002827 0.40423 2.62295
49 1SAZ ACP 0.003883 0.4157 2.62467
50 3RO7 TDR 0.005723 0.41753 2.64151
51 2XBP ATP 0.000299 0.43337 2.65487
52 4Q0P 0MK 0.000658 0.45064 2.69231
53 4GLJ RHB 0.0002686 0.41832 2.6936
54 1WVC CTP 0.0002839 0.45898 2.7027
55 3LZW FAD 0.001104 0.40725 2.71084
56 3ZV6 NAD 0.002278 0.40062 2.84698
57 3ZV6 4HB 0.002451 0.40062 2.84698
58 4OYA 1VE 0.0004474 0.45876 2.85714
59 1V5F FAD 0.001124 0.45868 2.85714
60 1V5F TPP 0.001124 0.45868 2.85714
61 4MWV BCZ 0.0001016 0.43822 2.85714
62 2V6O FAD 0.005343 0.40973 2.85714
63 1PEA ACM 0.03346 0.40965 2.85714
64 4NVP 7CH 0.0003412 0.41933 2.87081
65 2GGH NLQ 0.001052 0.40431 2.93333
66 1AL8 DHP 0.00008174 0.46623 3.06407
67 1AL8 FMN 0.00007034 0.45733 3.06407
68 2BJK NAD 0.0002432 0.44214 3.10078
69 2IMP NAI 0.0005268 0.44709 3.11688
70 1HV9 UD1 0.000291 0.43217 3.11688
71 4QCK ASD 0.0002708 0.40796 3.11688
72 2IMP LAC 0.0001098 0.40146 3.11688
73 4TSK NDP 0.0004166 0.4375 3.14286
74 1TDF NAP 0.006426 0.40579 3.16456
75 1RM4 NDP 0.0004216 0.43898 3.2641
76 3F81 STT 0.003704 0.46539 3.27869
77 2FWP ICR 0.0001753 0.4282 3.27869
78 2FWP CIT 0.000532 0.40792 3.27869
79 1TV5 ORO 0.00004897 0.47558 3.37662
80 1TV5 A26 0.0004499 0.42078 3.37662
81 2C9O ADP 0.0002269 0.42053 3.37662
82 1KY8 NAP 0.006039 0.41527 3.37662
83 3TA2 AKG 0.0002927 0.41261 3.38983
84 1OMZ UD2 0.0003738 0.42763 3.41297
85 1X1T NAD 0.0001006 0.46787 3.46154
86 1O6B ADP 0.0003477 0.4297 3.5503
87 3A2Y TS5 0.003358 0.40624 3.5533
88 1FWY UD1 0.001032 0.40066 3.62538
89 1Y42 TYR 0.0008648 0.45906 3.63636
90 1R6D NAD 0.0027 0.40817 3.63636
91 1ZK7 FAD 0.002281 0.4045 3.63636
92 2NCD ADP 0.02219 0.40264 3.63636
93 1ZFJ IMP 0.01693 0.40102 3.63636
94 1KGQ NPI 0.002874 0.41935 3.64964
95 1KGQ SCO 0.003049 0.41935 3.64964
96 4A8H PUW 0.0006198 0.4052 3.66197
97 3QVL 5HY 0.003493 0.40287 3.67347
98 2WIC GNP 0.00006898 0.4193 3.74532
99 1FS5 TLA 0.0001923 0.41551 3.7594
100 1LTH NAD 0.002852 0.40658 3.76176
101 1NXJ TLA 0.00003728 0.40079 3.82514
102 4A8T PAO 0.0009618 0.42853 3.83481
103 1JCM 137 0.0003364 0.41082 3.861
104 4G87 UD1 0.0002895 0.43382 3.8961
105 1QW9 KHP 0.000159 0.41397 3.8961
106 4QDC ASD 0.0006425 0.40013 3.8961
107 1LDM NAD 0.000117 0.46095 3.95137
108 1BDB NAD 0.0019 0.424 3.97112
109 2ET1 GLV 0.0002385 0.42799 3.9801
110 3VGL BGC 0.00005039 0.43526 4.04984
111 3VGL ANP 0.0008681 0.40933 4.04984
112 4GQB 0XU 0.0001441 0.44914 4.06977
113 1EDO NAP 0.004538 0.40977 4.09836
114 1UDB NAD 0.004119 0.40053 4.14201
115 1UDB UFG 0.004119 0.40053 4.14201
116 2A0W DIH 0.00008994 0.43493 4.15225
117 1ME8 RVP 0.002243 0.42515 4.15584
118 3TO7 COA 0.001242 0.40565 4.15584
119 1I2B USQ 0.003933 0.40356 4.15584
120 1I2B NAD 0.003933 0.40356 4.15584
121 1I2B UPG 0.003933 0.40356 4.15584
122 2J5S KTA 0.00005775 0.40383 4.18251
123 2QXX TTP 0.0002163 0.4254 4.21053
124 1G41 ADP 0.0008661 0.42529 4.41558
125 1PJ6 FOL 0.001472 0.40866 4.41558
126 1EXB NDP 0.0004253 0.44635 4.51807
127 3M0J OAF 0.0001543 0.42406 4.56026
128 3EAU PDN 0.0007841 0.44107 4.58716
129 3EAU NDP 0.0007841 0.44107 4.58716
130 4KCF AKM 0.001205 0.41712 4.62555
131 4KCF FMN 0.001161 0.40541 4.62555
132 1XP8 AGS 0.001456 0.4098 4.64481
133 2X61 CH 0.00009763 0.44136 4.65116
134 1OTH PAO 0.000005009 0.47053 4.6729
135 4GZP G39 0.0004657 0.42012 4.67532
136 2PP3 LGT 0.006117 0.40435 4.67532
137 1Q3Q ANP 0.001389 0.42011 4.74453
138 1F8F NAD 0.0001377 0.45166 4.85175
139 4QN6 LNV 0.001644 0.40072 4.93506
140 2TOH HBI 0.0002511 0.40346 4.95627
141 2BGM NAJ 0.00009091 0.45948 5.03597
142 1Z34 2FD 0.003434 0.40312 5.10638
143 3FS8 ACO 0.004943 0.41206 5.12821
144 3FS8 TDR 0.006428 0.40638 5.12821
145 2FH5 GTP 0.0006601 0.41976 5.14019
146 1F7K UMP 0.0002741 0.40161 5.14706
147 2P8B NSK 0.0004075 0.46327 5.14905
148 3WSJ MK1 0.0002426 0.43783 5.17241
149 1ZK4 AC0 0.000638 0.44419 5.17928
150 1ZK4 NAP 0.000638 0.44419 5.17928
151 4G1V FAD 0.009464 0.40969 5.19481
152 1EJE FMN 0.002149 0.40934 5.20833
153 3LQV ADE 0.01679 0.40187 5.21739
154 1I9G SAM 0.00009733 0.4485 5.35714
155 3D2M COA 0.001638 0.43848 5.45455
156 4IZC 1GZ 0.0007944 0.42256 5.45455
157 1MVQ MMA 0.0005823 0.40674 5.50847
158 2QLX RM4 0.03421 0.4037 5.55556
159 1Z44 NPO 0.002688 0.49237 5.6213
160 1Z44 FMN 0.005014 0.40767 5.6213
161 1MXI SAH 0.002713 0.40576 5.625
162 1LCP PLU 0.00001079 0.44721 5.71429
163 3O9P MHI 0.002938 0.41426 5.71429
164 2NXW TPP 0.001072 0.40017 5.71429
165 4IAE 1DX 0.001345 0.41512 5.82011
166 4B63 NAP 0.001165 0.45588 5.97403
167 4B63 ORN 0.001112 0.45588 5.97403
168 4B63 FAD 0.001112 0.45588 5.97403
169 4A3R CIT 0.00006746 0.44094 5.97403
170 4RJK TDL 0.0004441 0.40878 5.97403
171 4RJK TPP 0.0003532 0.40858 5.97403
172 1RP0 AHZ 0.0002429 0.45326 5.98592
173 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.001929 0.41002 6.08974
174 1UNB AKG 0.0002628 0.43195 6.10932
175 1UNB PN1 0.0005783 0.42415 6.10932
176 1EP2 ORO 0.0006531 0.40937 6.13027
177 1EP2 FMN 0.0003611 0.4083 6.13027
178 1E8G FCR 0.0008805 0.44506 6.23377
179 3K37 BCZ 0.002904 0.42009 6.23377
180 1E8G FAD 0.006431 0.41525 6.23377
181 1JSH SIA GAL 0.0001314 0.40592 6.25
182 3MB5 SAM 0.0007397 0.42403 6.27451
183 2VOH CIT 0.0045 0.42021 6.36943
184 4FR3 LYS ARG ARG LYS SEP VAL 0.00744 0.40301 6.41026
185 2NSJ C2R 0.00178 0.42498 6.50888
186 1GSA ADP 0.0004456 0.42929 6.64557
187 1GSA GSH 0.0004818 0.42194 6.64557
188 2GJ3 FAD 0.000008257 0.46133 6.66667
189 1G0N NDP 0.001542 0.40272 6.71378
190 3KO8 NAD 0.0003416 0.41517 6.73077
191 3FPZ AHZ 0.002522 0.42338 6.74847
192 1T26 NAI 0.001633 0.43654 6.8323
193 1T26 GBD 0.001633 0.43654 6.8323
194 1N6B DMZ 0.0005281 0.41602 7.01299
195 1A5Z NAD 0.0001183 0.44792 7.21003
196 3O03 NAP 0.0009784 0.42517 7.2165
197 1Z45 NAD 0.0008321 0.40065 7.27273
198 2PN6 GLN 0.001809 0.42474 7.33333
199 1N9L FMN 0.002329 0.40811 7.33945
200 2BTO GTP 0.001 0.40858 7.40741
201 3K9W 4PS 0.003809 0.42387 7.48663
202 3K9W ADE 0.003809 0.42387 7.48663
203 4BAS GNP 0.0000301 0.4209 7.53769
204 3S9K CIT 0.001134 0.52542 7.62712
205 1UQX MMA 0.0000203 0.43499 7.9646
206 1C1L GAL BGC 0.01044 0.42857 8.0292
207 1ML4 PAL 0.0001551 0.40921 8.11688
208 3HZS M0E 0.001896 0.40314 8.13397
209 3V91 UPG 0.000583 0.42551 8.24742
210 4DA6 GA2 0.003736 0.4043 8.3004
211 3ZPG 5GP 0.01671 0.43145 8.37696
212 4I9A NCN 0.0001743 0.41929 8.68056
213 4COQ SAN 0.001682 0.45935 8.90688
214 1LGT BP3 0.004831 0.42904 9.09091
215 3C2O NTM 0.0005266 0.453 9.18367
216 1QH5 GSH 0.01644 0.40975 9.23077
217 4QDF 30Q 0.0002631 0.41151 9.35065
218 4EKV BTN 0.0002134 0.42279 9.43396
219 3UXL CFI 0.007775 0.4104 9.66057
220 1SS4 GSH 0.002206 0.50391 9.80392
221 4IVG ANP 0.0002121 0.44171 9.87013
222 2XD9 XD9 0.003069 0.44008 10.1796
223 2RHW C0E 0.0006803 0.43359 10.2473
224 4AF0 IMP 0.002914 0.40289 10.3896
225 3HPF GAE 0.0003805 0.41787 10.6494
226 1SAY PYR 0.008526 0.41876 11.1688
227 1W7J ADP BEF 0.002491 0.41094 11.2583
228 1QJC PNS 0.003628 0.40354 11.3924
229 2NLI LAC 0.002741 0.40548 11.413
230 2NLI FMN 0.002741 0.40548 11.413
231 1YOE RIB 0.0000533 0.43454 11.4907
232 2E1A MSE 0.01117 0.40648 12
233 3OIG NAD 0.0005259 0.43577 12.406
234 3OIG IMJ 0.0001273 0.42961 12.406
235 4E28 9MZ 0.01824 0.41148 12.6154
236 2BNE U5P 0.001145 0.40128 13.278
237 1JA9 NDP 0.0005235 0.44186 14.5985
238 3H86 AP5 0.0008149 0.41936 15.1042
239 1DXY NAD 0.005854 0.41575 15.9159
240 3ZZS TRP 0.00094 0.40581 16.9231
241 2HMT NAI 0.000141 0.44546 18.0556
242 1NVU GTP 0.000007322 0.49376 18.0723
243 1NVV GNP 0.00007145 0.42432 18.0723
244 1V6A TRE 0.01362 0.41216 18.0723
245 3UC5 ATP 0.002455 0.41264 18.4713
246 1VQ2 DDN 0.001226 0.42498 20.7254
247 1WOG 16D 0.000000041 0.5041 29.8361
248 3KPE TM3 0.0003129 0.49301 33.3333
Pocket No.: 2; Query (leader) PDB : 4Q3S; Ligand: X7A; Similar sites found: 93
This union binding pocket(no: 2) in the query (biounit: 4q3s.bio4) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YBH P22 0.0004141 0.4163 1.55844
2 5AYC BGC BMA 0.0007262 0.40607 1.55844
3 1RLZ NAD 0.001448 0.42993 1.62602
4 2PT9 2MH 0.001146 0.40656 1.86916
5 2PT9 S4M 0.0007237 0.40098 1.86916
6 4HE2 AMP 0.000737 0.40852 2.07101
7 3DJL FAD 0.009669 0.40667 2.07792
8 2Z5Y HRM 0.0007192 0.40589 2.07792
9 1V1A KDG 0.0002345 0.40188 2.589
10 2R0N FAD 0.001039 0.44269 2.5974
11 4KS1 2H8 0.0002451 0.43881 2.5974
12 4O8A FAD 0.0004299 0.41579 2.5974
13 4HZX G39 0.002262 0.40296 2.5974
14 4CO3 ATP 0.0005467 0.42682 2.67857
15 4M6T SAM 0.001754 0.40543 2.73224
16 1SBZ FMN 0.0004026 0.41813 3.04569
17 2Q4W FAD 0.02968 0.40064 3.11688
18 3ICC NAP 0.001454 0.4007 3.13725
19 2YYJ FAD 0.006678 0.41353 3.37662
20 2YYJ 4HP 0.006678 0.41353 3.37662
21 1TV5 N8E 0.002962 0.40213 3.37662
22 3TA2 ATP 0.000904 0.40916 3.38983
23 2NS1 ADP 0.001373 0.40344 3.44828
24 2QS8 MET 0.0004723 0.4115 3.63636
25 1G6O ADP 0.0003863 0.40919 3.63636
26 3EM1 TYD 0.0004004 0.40388 3.63636
27 1V8K ANP 0.0007437 0.40839 3.65854
28 1R37 NAD 0.00121 0.40581 3.7464
29 4C0C WVH 0.001135 0.41791 3.85439
30 2PNZ UDP 0.0004168 0.40819 3.97112
31 3FC4 EDO 0.001156 0.42494 4.15584
32 1FA2 DOM 0.000946 0.40224 4.15584
33 1MVN PCO 0.0009601 0.42977 4.30622
34 1MVN FMN 0.0007431 0.41745 4.30622
35 1CR1 TTP 0.00474 0.41312 4.39189
36 3WAS BGC BMA 0.0001121 0.43548 4.41558
37 2WA4 069 0.001992 0.42533 4.58453
38 2X61 NGA GAL SIA 0.002606 0.41529 4.65116
39 2OVW CBI 0.01242 0.41014 4.67532
40 4P53 NAI 0.01961 0.40249 4.67532
41 2AC7 ADN 0.001168 0.41443 4.68085
42 3CIP ATP 0.001946 0.4082 4.6875
43 2XVE FAD 0.006322 0.40485 4.74138
44 1JH7 UVC 0.001607 0.40666 4.7619
45 1DRV A3D 0.003647 0.40385 4.7619
46 2F3R G5P 0.001966 0.41282 4.83092
47 1SSQ CYS 0.001562 0.41476 4.86891
48 4CMF PXG 0.00031 0.44158 5.2795
49 2I7C AAT 0.0009309 0.4081 5.30035
50 1Q0H NDP 0.003193 0.40577 5.45455
51 1Q0H FOM 0.003381 0.40316 5.45455
52 1RM0 NAI 0.004119 0.40031 5.45455
53 1R0X ATP 0.001567 0.40099 5.59441
54 4DEM YS4 0.01214 0.40413 5.6
55 1G7V PAI 0.001105 0.41303 5.6338
56 1O7N IND 0.00003437 0.42985 5.6701
57 1REO FAD 0.001021 0.41413 5.71429
58 3FSY SCA 0.0001321 0.43965 5.72289
59 3CH5 GDP 0.001142 0.40531 5.76923
60 3FSJ D7K 0.01013 0.40145 5.97403
61 1M5B BN1 0.001172 0.4272 6.08365
62 4OE4 NAD 0.0009286 0.40469 6.23377
63 1H82 FAD 0.005495 0.40416 6.23377
64 3DGB MUC 0.007238 0.40341 6.28272
65 3Q3C NAD 0.003359 0.4084 6.35452
66 4FR3 0V4 0.005781 0.41068 6.41026
67 2PJL 047 0.000825 0.41041 6.47773
68 4JP3 CIT 0.001302 0.40352 7.53138
69 1YBQ BDH 0.0006663 0.41529 7.53247
70 1FIQ FAD 0.001765 0.40063 7.53247
71 4CDN FO1 0.04711 0.40179 7.79221
72 4CDN FAD 0.02027 0.40179 7.79221
73 2QIA U20 0.004083 0.40592 8.01527
74 4IEN GDP 0.00004071 0.44417 9.20245
75 3TN7 NJP 0.0007441 0.40839 9.33852
76 2NT8 ATP 0.0002523 0.41986 9.41704
77 2PR5 FMN 0.002295 0.40601 9.84848
78 4TMK T5A 0.003548 0.43451 9.85915
79 4LZJ 22H 0.01341 0.40624 9.90099
80 2C1Q BTN 0.0000883 0.44853 11.1111
81 1C0I BE2 0.0007436 0.42498 11.5702
82 1C0I FAD 0.0007436 0.42498 11.5702
83 4FUA PGH 0.0007418 0.40232 12.093
84 2HV8 GTP 0.0003521 0.40806 12.2093
85 2BNF UTP 0.0001645 0.43854 12.4481
86 3ZZL TRP 0.001298 0.41077 12.8571
87 3L02 SN0 0.0002784 0.42313 14.4847
88 3L02 CP 0.0002784 0.42313 14.4847
89 1JA9 PYQ 0.0003495 0.41551 14.5985
90 1WKL ATP 0.001405 0.42037 17.5182
91 3NJQ NJQ 0.0003853 0.41094 17.6166
92 1D09 PAL 0.0125 0.4127 18.3007
93 2JBZ COA 0.001783 0.41285 19.5804
Pocket No.: 3; Query (leader) PDB : 4Q3S; Ligand: X7A; Similar sites found: 53
This union binding pocket(no: 3) in the query (biounit: 4q3s.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QCA FUA 0.003442 0.42046 None
2 4C25 13P 0.0001015 0.43807 0.943396
3 4AAW R84 0.002569 0.41346 1.55844
4 1MG1 MAL 0.0003194 0.40882 1.81818
5 4K5S PM0 0.004998 0.40431 2.07792
6 2Q6K ADN 0.007922 0.41098 2.12014
7 1D7O NAD 0.002116 0.43617 2.3569
8 1D7O TCL 0.002116 0.43617 2.3569
9 4LTN NAI 0.005311 0.40255 2.53807
10 3FC2 IBI 0.001034 0.40748 2.5974
11 4KGD TDP 0.01167 0.40307 2.5974
12 4B7J G39 0.0007077 0.41698 2.98507
13 1HV9 COA 0.00271 0.41265 3.11688
14 4HPP GLU 0.0022 0.40341 3.11688
15 1TDF FAD 0.004839 0.40309 3.16456
16 1H9G COA MYR 0.001188 0.40102 3.29218
17 3HU3 AGS 0.003709 0.41725 3.37662
18 4L80 OXL 0.01323 0.41215 3.44828
19 4LJ3 C2E 0.01881 0.40134 3.58423
20 2OWZ F6P 0.0009012 0.42092 3.61446
21 3CXO 1N5 0.00005697 0.44941 3.63636
22 3CXO 3LR 0.0003172 0.42233 3.63636
23 1R6D DAU 0.006595 0.40252 3.63636
24 3VZ3 SSN 0.03346 0.40236 3.8961
25 9LDB NAD 0.001596 0.40284 3.91566
26 1J2Z SOG 0.003793 0.40492 4.07407
27 4GYW UDP 0.001733 0.40303 4.15584
28 3L8W XAN 0.003065 0.41731 4.41558
29 3Q9T FAY 0.002431 0.40541 4.41558
30 1VCO GLN 0.000374 0.41678 4.93506
31 4LCQ URQ 0.0009692 0.4069 4.93506
32 3AXB PRO 0.003577 0.40389 4.93506
33 1NJR XYL 0.0008976 0.40643 5.6338
34 1RY2 AMP 0.0002041 0.42326 5.97403
35 3GE7 AFQ 0.002153 0.40126 5.97403
36 1G0N PHH 0.001111 0.42006 6.71378
37 1CSI OAA 0.001519 0.41333 6.75325
38 1CSI CMX 0.001519 0.41333 6.75325
39 3HRD FAD 0.03456 0.4072 7.27273
40 4M26 ZZU 0.0198 0.40314 7.41758
41 2Q1A 2KT 0.0004968 0.40257 7.50853
42 4P87 4NP 0.00001743 0.45859 7.53247
43 3ZEI AWH 0.00102 0.40619 8.3871
44 4IEN COA 0.002254 0.40124 9.20245
45 1T57 FMN 0.0006508 0.40058 9.70874
46 1Z6K OAA 0.00004913 0.40063 9.89761
47 1XMV ADP 0.002103 0.41907 10.1124
48 1TU3 GNP 0.0009024 0.40312 10.1266
49 3CI3 5AD 0.00004073 0.45067 10.3093
50 3CI3 3PO 0.00004073 0.45067 10.3093
51 1WKL ADP 0.002784 0.40659 17.5182
52 3N5B ADP 0.00228 0.40108 18.75
53 4UBP HAE 0.0003546 0.40358 23.8095
Pocket No.: 4; Query (leader) PDB : 4Q3S; Ligand: X7A; Similar sites found: 32
This union binding pocket(no: 4) in the query (biounit: 4q3s.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YVF NAD 0.007842 0.40558 1.55844
2 2C7G FAD 0.00682 0.40426 2.33766
3 2C7G ODP 0.006667 0.40387 2.33766
4 1TIW TFB 0.002318 0.4061 2.5974
5 1TIW FAD 0.002318 0.4061 2.5974
6 1KOL NAD 0.002766 0.40131 2.5974
7 3LZW NAP 0.003509 0.41597 2.71084
8 3NKS FAD 0.00182 0.40847 2.85714
9 1FL2 FAD 0.003951 0.40045 2.90323
10 3OND ADN 0.005783 0.40127 3.37662
11 3OND NAD 0.005783 0.40127 3.37662
12 4PB2 5UD 0.0002124 0.4029 3.8961
13 4MOB COA 0.0008407 0.42078 3.91566
14 1S8F GDP 0.001056 0.40263 3.9548
15 3D3W NAP 0.001534 0.40605 4.09836
16 1Z4V DAN 0.00223 0.40076 4.15584
17 1YB5 NAP 0.002163 0.40244 4.5584
18 2Q2V NAD 0.001031 0.41167 4.70588
19 1OWB NAD 0.0008718 0.41058 5.45455
20 3NKT 1HN 0.0007635 0.40705 5.70652
21 1T8U UAP SGN IDS SGN 0.003379 0.40064 5.88235
22 3FXU TSU 0.0008089 0.40289 5.90164
23 1J5P NAD 0.001303 0.40131 6.32411
24 1OFH ADP 0.0004559 0.41238 6.89655
25 1FIQ SAL 0.001544 0.40465 7.53247
26 1OYB HBA 0.0008754 0.40518 7.79221
27 1LO8 4CA 0.002742 0.42195 8.51064
28 4R38 RBF 0.01574 0.40022 8.57143
29 1UGX GAL MGC 0.0006132 0.41323 9.02256
30 1SS4 CIT 0.02056 0.45696 9.80392
31 1YOA FAD 0.0002695 0.41207 11.3208
32 3KMT SAH 0.00008298 0.403 11.7647
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