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Receptor
PDB id Resolution Class Description Source Keywords
3KJS 2.5 Å EC: 1.5.1.3 CRYSTAL STRUCTURE OF T. CRUZI DHFR-TS WITH 3 HIGH AFFINITY D INHIBITORS: DQ1 INHIBITOR COMPLEX TRYPANOSOMA CRUZI OXIDOREDUCTASE TRANSFERASE OXIDOREDUCTASETRANSFERASE
Ref.: SYNTHESIS AND CHARACTERIZATION OF POTENT INHIBITORS TRYPANOSOMA CRUZI DIHYDROFOLATE REDUCTASE. BIOORG.MED.CHEM. V. 18 4056 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DQ1 A:602;
B:602;
C:602;
D:602;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 1.3 nM
425.481 C22 H27 N5 O4 CCOC(...
EDO A:901;
A:902;
A:906;
A:907;
B:904;
B:905;
B:912;
C:909;
C:913;
D:903;
D:908;
D:910;
D:911;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NAP A:702;
B:702;
C:702;
D:702;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
SO4 A:701;
B:601;
B:701;
C:701;
C:801;
D:522;
D:601;
D:701;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KJS 2.5 Å EC: 1.5.1.3 CRYSTAL STRUCTURE OF T. CRUZI DHFR-TS WITH 3 HIGH AFFINITY D INHIBITORS: DQ1 INHIBITOR COMPLEX TRYPANOSOMA CRUZI OXIDOREDUCTASE TRANSFERASE OXIDOREDUCTASETRANSFERASE
Ref.: SYNTHESIS AND CHARACTERIZATION OF POTENT INHIBITORS TRYPANOSOMA CRUZI DIHYDROFOLATE REDUCTASE. BIOORG.MED.CHEM. V. 18 4056 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 3KJS Ki = 1.3 nM DQ1 C22 H27 N5 O4 CCOC(=O)CC....
2 2H2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3KJS Ki = 1.3 nM DQ1 C22 H27 N5 O4 CCOC(=O)CC....
2 2H2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3KJR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3K2H - LYA C20 H21 N5 O6 c1cc(ccc1C....
3 3NRR - D16 C21 H22 N4 O6 S CC1=NC(=O)....
4 3KJS Ki = 1.3 nM DQ1 C22 H27 N5 O4 CCOC(=O)CC....
5 2H2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DQ1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DQ1 1 1
Ligand no: 2; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KJS; Ligand: NAP; Similar sites found with APoc: 226
This union binding pocket(no: 1) in the query (biounit: 3kjs.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5XHA FRU 1.15163
2 5F7J ADE 1.25
3 4XFR CIT 1.40515
4 5C03 AGS 1.46199
5 5ZXD ATP 1.53551
6 1TV5 N8E 1.58014
7 4L8F MTX 1.60256
8 5WPJ NDP 1.64319
9 2VN9 GVD 1.66113
10 1ON3 DXX 1.72745
11 2V7Y ADP 1.76817
12 5FPE 3TR 1.80879
13 2EB5 OXL 1.87266
14 2IZ1 ATR 1.89873
15 4KVL PLM 1.91939
16 1T9D P22 1.91939
17 5WKC TP9 1.91939
18 5TSH ADP 1.91939
19 3AI8 HNQ 1.95312
20 2BO4 FLC 2.01511
21 5W75 GDP 2.04082
22 5HV7 RBL 2.06422
23 3ITJ CIT 2.07101
24 4FRZ ADP 2.07254
25 3TDC 0EU 2.11132
26 5OSW AE4 2.11132
27 2QS8 MET 2.15311
28 3SRV S19 2.16606
29 2IYF UDP 2.16867
30 4OUC 5ID 2.2409
31 5NM7 GLY 2.25564
32 4WCX MET 2.29167
33 2IVD ACJ 2.30126
34 4YJ1 ADP 2.30326
35 3COB ADP 2.43902
36 4G86 BNT 2.46479
37 3NOJ PYR 2.52101
38 2Y6P CTP 2.5641
39 4OM8 NAD 2.589
40 1XX6 ADP 2.6178
41 5T96 79J 2.63158
42 2ZJ5 ADP 2.68714
43 4B9Q ATP 2.68714
44 1LVW TYD 2.71186
45 2Y65 ADP 2.73973
46 3IWK NAD 2.7833
47 4UBS DIF 2.79898
48 3L6R MLI 2.89017
49 2D3S TNR 2.89256
50 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.92887
51 3W5J GDP 2.94118
52 3FXU TSU 2.95082
53 3TW1 AHN 2.95359
54 3B6C SDN 2.99145
55 2F6U CIT 2.99145
56 1LK7 DER 3.05677
57 5LMK 6ZK 3.10078
58 2FKA BEF 3.10078
59 1QPG MAP 3.13253
60 3T3Z 9PL 3.15126
61 2F57 23D 3.15457
62 6G3R ADP 3.15789
63 1XPJ TLA 3.1746
64 3MN6 ATP 3.20856
65 3MN9 ATP 3.20856
66 5OBY ANP 3.20856
67 3MN7 ATP 3.20856
68 1BYG STU 3.23741
69 4OH4 ANP 3.3033
70 4Q0A 4OA 3.31126
71 4J6O CIT 3.40909
72 2AWN ADP 3.41207
73 6EOF ADP 3.45489
74 4TVD BGC 3.45489
75 1G6H ADP 3.50195
76 2VZ6 FEF 3.51438
77 1VPE ANP 3.51759
78 4JX1 CAH 3.53982
79 4NAE 1GP 3.55556
80 3KC1 2T6 3.56083
81 2D2F ADP 3.6
82 4HA9 NDP 3.61446
83 1T10 F6P 3.64683
84 5OBU ANP 3.64683
85 3ICT ADP 3.64683
86 3S5W NAP 3.67171
87 3PLS ANP 3.69128
88 2W41 ADP 3.74753
89 4I7E PEP 3.76176
90 2VOH CIT 3.82166
91 2RI1 GLP 3.82979
92 5C9P FUC 3.93701
93 1T5C ADP 4.01146
94 4WBD CIT 4.03071
95 3VGL ANP 4.04984
96 3QFU ADP 4.06091
97 6F5W KG1 4.06504
98 5OM2 DXT 4.06504
99 5HWK BEZ 4.16667
100 1JJ7 ADP 4.23077
101 2WW4 ADP 4.24028
102 1U5R ATP 4.31034
103 2WOE AR6 4.34783
104 5YJS SAL 4.35897
105 1PFK ADP 4.375
106 5LVP ATP 4.50161
107 1L5Y BEF 4.51613
108 5FJJ MAN 4.60653
109 1YBH P22 4.60653
110 6G33 5ID 4.71976
111 5AJU RP5 4.74453
112 5DH3 5BS 4.7619
113 2DQA NAG NAG NAG 4.83871
114 4PPF FLC 4.85714
115 4U00 ADP 4.91803
116 5ZBL AMP 4.92611
117 2IYL GDP 4.92958
118 4PTN GXV 4.95627
119 4JGT PYR 5.01672
120 3OID TCL 5.03876
121 4NC7 I3C 5.05051
122 5TCI MLI 5.12195
123 1YQT ADP 5.18234
124 2QV7 ADP 5.34125
125 5AHO TLA 5.35714
126 3FHR P4O 5.35714
127 3CIP ATP 5.46875
128 1YAG ATP 5.6
129 5A96 GTP 5.62249
130 4IF4 BEF 5.76923
131 1UI0 URA 5.85366
132 2YVK MRU 5.88235
133 1NXJ TLA 6.01093
134 1RZM E4P 6.21302
135 4O48 ASP 6.3253
136 2RDE C2E 6.3745
137 1VKF CIT 6.38298
138 2OUA AES 6.38298
139 2W58 ADP 6.43564
140 1YRO UDP 6.50407
141 3B8I OXL 6.62021
142 3V2U GLA 6.621
143 2F2U M77 6.71642
144 5L8L ADP 6.83761
145 5T8U LPA 6.94444
146 4XT8 NAP 6.97674
147 4XT8 TMQ 6.97674
148 4IDT T28 7.02247
149 4NTO 1PW 7.24638
150 2ACV UDP 7.34341
151 5YEE ATP 7.42706
152 1SQK ADP 7.42706
153 4PKI ATP 7.42706
154 4PKG ATP 7.42706
155 4B1W ATP 7.44681
156 3U9Z ADP 7.46667
157 2A42 ATP 7.46667
158 4PL8 ATP 7.46667
159 3SJH ATP 7.46667
160 2A3Z ATP 7.46667
161 2Q97 ATP 7.46667
162 5ZZA ATP 7.5067
163 5ZZB ATP 7.54717
164 3KIF GDL 7.54717
165 5YPU ATP 7.6087
166 2W68 SIA GAL BGC 7.69231
167 4C2W ANP 7.69231
168 1L0I PSR 7.69231
169 1Q19 SSC 7.75348
170 1D2E GDP 7.80856
171 2J0B UDP 7.85714
172 4CBX ATP 7.87402
173 3MN5 ATP 7.89474
174 6BE0 COA 7.94702
175 2X2M X2M 7.96178
176 2DVZ GLU 7.96178
177 3AJ4 SEP 8.03571
178 2W5P CL8 8.05369
179 1Y63 ADP 8.15217
180 1O8B ABF 8.21918
181 4Z94 ATP 8.28221
182 3AB4 LYS 8.42697
183 2ZQO NGA 8.46154
184 2UZH IPE 8.48485
185 1LL2 UPG 8.70871
186 4WNP 3RJ 8.7108
187 6ACS CIT 8.91473
188 2GUE NAG 9.01639
189 2GUD BMA 9.01639
190 2RDK MAN MAN 9.17431
191 5CEO 50D 9.33333
192 2V51 ATP 9.375
193 1SBR VIB 9.5
194 2X1E X1E 9.52381
195 3U4L ATP 10
196 2FF3 ATP 10
197 3K8D CTP 10.2273
198 6CED EYA 10.2804
199 4YJK URA 10.3175
200 4UEC MGT 10.3261
201 4DD8 BAT 10.5769
202 6FLZ MMA 11.1111
203 2PBD ATP 11.6279
204 6GU6 1QK 11.9048
205 2KIN ADP 12
206 3FIU POP 12.0482
207 5UPK ANP 12.4324
208 4B1V ATP 12.5
209 2A40 ATP 12.5
210 2OG2 MLI 13.3705
211 1FWV SGA MAG FUC 13.4328
212 5ZI9 FLC 13.4615
213 4B4U NAP 14.1914
214 3H4S ADP 14.8148
215 4EFH ADP 15.1515
216 2D1K ATP 15.625
217 3B9Q MLI 15.894
218 1M2Z BOG 16.3424
219 5E5U MLI 17.0854
220 5FUI APY 17.4242
221 5URY PAM 19.1781
222 3KPE TM3 19.6078
223 1HBK MYR 22.4719
224 2PAV ATP 31.25
225 4EIL NDP 41.0749
226 5DXV NAP 46.7949
Pocket No.: 2; Query (leader) PDB : 3KJS; Ligand: DQ1; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 3kjs.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5EJ2 NAD 1.62338
2 5NTP 98E 1.68067
3 2G36 TRP 2.05882
4 5LY1 PPI 2.09974
5 5M0T AKG 2.72109
6 1RYD GLC 2.84238
7 5N87 N66 3.51438
8 4IV9 TSR 4.03071
9 5YBL AKG 4.22265
10 4UCC ZKW 4.29185
11 2HZL PYR 6.0274
12 4XT8 NAP 6.97674
13 4XT8 TMQ 6.97674
14 3A7R LAQ 7.4184
15 3KFC 61X 7.50988
16 5F6U 5VK 7.64331
17 5GP0 GPP 12.7517
18 4DOO DAO 14.1463
19 3F8K COA 15
20 43CA NPO 15.3846
21 4EIL FOL 41.0749
Pocket No.: 3; Query (leader) PDB : 3KJS; Ligand: NAP; Similar sites found with APoc: 79
This union binding pocket(no: 3) in the query (biounit: 3kjs.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 4MRP GSH 1.15163
2 4Z87 GDP 1.15163
3 2IYA UDP 1.41509
4 4OKD GLC GLC GLC 1.53551
5 2NUN ADP 1.54799
6 4WOV 3SM 1.57729
7 1GOJ ADP 1.69014
8 4WZ6 ATP 1.72414
9 3HWW AKG 1.72745
10 3JSX CC2 1.8315
11 5W8X UDP 1.83246
12 3ZUY TCH 1.85759
13 2XT3 ADP 2.03488
14 3A06 FOM 2.12766
15 2HK9 ATR 2.18182
16 2PZE ATP 2.18341
17 2ZFI ADP 2.18579
18 1WUU GLA 2.25564
19 4A59 AMP 2.30326
20 4X1T UDP 2.45098
21 3VPD CIT 2.4911
22 3WYA GDP 2.76498
23 3PUN FUC GAL NDG FUC 2.8481
24 3B12 FAH 2.96053
25 2EUG URA 3.05677
26 3KCC CMP 3.07692
27 5JIB OIA 3.2641
28 1K3A ACP 3.34448
29 3K56 IS3 3.38346
30 5B0I BOG 3.49854
31 2P3V SRT 3.51562
32 3O5N BR0 3.57143
33 3B5J 12D 3.7037
34 3RK1 ATP 3.79747
35 4HE2 AMP 3.84615
36 2NCD ADP 4.04762
37 5N53 8NB 4.10256
38 1TH8 ADP 4.13793
39 6EGU 43Y 4.22265
40 2BS5 BGC GAL FUC 4.44444
41 4USI AKG 4.54545
42 5HTX ADP 4.55581
43 6A20 ADP 4.57666
44 5WHU SIA GAL 4.69799
45 1F6D UDP 4.78723
46 2WIC GNP 4.86891
47 1C3X 8IG 4.88722
48 1RZ1 NAD 4.96894
49 5YV5 ADP 5.18234
50 1HE1 AF3 5.18518
51 4R2I ANP 5.2381
52 5ZBR ANP 5.33333
53 1JJV ATP 5.33981
54 3ENV ABF 5.95745
55 2XRH NIO 6
56 2ED4 NAD 6.04027
57 4RL4 PPV 6.13208
58 5GLN XYP XYP XYP 6.39535
59 1XXA ARG 6.41026
60 4HEQ FMN 6.84932
61 4XZ3 ACP 7.3913
62 2CE7 ADP 7.56302
63 1M7G AV2 7.58294
64 3NHB ADP 7.84314
65 3V91 UPG 8.24742
66 3W68 4PT 8.27068
67 5ENZ UDP 8.31169
68 5IDB BMA 9.15493
69 4D4U FUC GAL NAG 9.20635
70 5J3R GSH 9.35961
71 3JUC PCA 9.80392
72 2CB8 MYA 10.3448
73 2AK3 AMP 10.6195
74 5GOE GDP 11.3744
75 2OBM ADP 11.5274
76 5NNT DPV 13.5135
77 3GXW SIN 15.534
78 1CBK ROI 15.625
79 2V5K OXM 17.0732
Pocket No.: 4; Query (leader) PDB : 3KJS; Ligand: DQ1; Similar sites found with APoc: 169
This union binding pocket(no: 4) in the query (biounit: 3kjs.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 5XHA FRU 1.15163
2 4MRP GSH 1.15163
3 4Z87 GDP 1.15163
4 5VCM UDP 1.19332
5 5F7J ADE 1.25
6 5YQW CBS 1.34357
7 4B3J COA 1.34357
8 4IP7 FBP 1.34357
9 4XFR CIT 1.40515
10 2IYA UDP 1.41509
11 3KN5 ANP 1.53846
12 2NUN ADP 1.54799
13 4WOV 3SM 1.57729
14 5WPJ NDP 1.64319
15 1GOJ ADP 1.69014
16 4WZ6 ATP 1.72414
17 3HWW AKG 1.72745
18 3C7A NAD 1.73267
19 3JSX CC2 1.8315
20 5W8X UDP 1.83246
21 3ZUY TCH 1.85759
22 1T9D P22 1.91939
23 5WKC TP9 1.91939
24 2BO4 FLC 2.01511
25 3ITJ CIT 2.07101
26 4FRZ ADP 2.07254
27 1VKJ A3P 2.10526
28 2IYF UDP 2.16867
29 2PZE ATP 2.18341
30 2ZFI ADP 2.18579
31 5NM7 GLY 2.25564
32 1WUU GLA 2.25564
33 4YJ1 ADP 2.30326
34 3COB ADP 2.43902
35 4X1T UDP 2.45098
36 4G86 BNT 2.46479
37 3VPD CIT 2.4911
38 3E3U NVC 2.53807
39 1RJW ETF 2.65487
40 2ZJ5 ADP 2.68714
41 1LVW TYD 2.71186
42 2Y65 ADP 2.73973
43 1S7N COA 2.74725
44 3WYA GDP 2.76498
45 5AJP UDP 2.8021
46 4A7W GTP 2.91667
47 3B6C SDN 2.99145
48 4XPQ FUL 3.07102
49 1H5T TYD 3.07167
50 4UP3 NDP 3.18471
51 2FFU UDP 3.19361
52 3VYW SAM 3.24675
53 4Q0A 4OA 3.31126
54 2WET TRP 3.32681
55 1K3A ACP 3.34448
56 3K56 IS3 3.38346
57 2AWN ADP 3.41207
58 5B0I BOG 3.49854
59 1G6H ADP 3.50195
60 2P3V SRT 3.51562
61 3KC1 2T6 3.56083
62 2EFX NFA 3.58127
63 2CFC KPC 3.6
64 2D2F ADP 3.6
65 4HA9 NDP 3.61446
66 3B5J 12D 3.7037
67 2W41 ADP 3.74753
68 3RK1 ATP 3.79747
69 3RK0 AMP 3.79747
70 4CM9 YGL 3.81944
71 5JCJ 6JM 3.81944
72 4HE2 AMP 3.84615
73 1B74 DGN 3.93701
74 1T5C ADP 4.01146
75 4WBD CIT 4.03071
76 3VGL ANP 4.04984
77 1TH8 ADP 4.13793
78 5HWK BEZ 4.16667
79 1JJ7 ADP 4.23077
80 2WW4 ADP 4.24028
81 2CDU ADP 4.41459
82 2BS5 BGC GAL FUC 4.44444
83 1GSU GTX 4.56621
84 5FJJ MAN 4.60653
85 5CQG 55C 4.60653
86 1DKF OLA 4.72103
87 5AJU RP5 4.74453
88 1F6D UDP 4.78723
89 2QGI UDP 4.83871
90 2GTE VA 4.83871
91 2WIC GNP 4.86891
92 1C3X 8IG 4.88722
93 2WE0 UMP 4.8951
94 5ZBL AMP 4.92611
95 4JGT PYR 5.01672
96 5G48 1FL 5.08021
97 5TCI MLI 5.12195
98 1NU4 MLA 5.15464
99 1YQT ADP 5.18234
100 5YV5 ADP 5.18234
101 5ZBR ANP 5.33333
102 2QV7 ADP 5.34125
103 5AHO TLA 5.35714
104 5KZD RCJ 5.46075
105 6CS8 F9Y 5.61056
106 5A96 GTP 5.62249
107 1B4B ARG 5.6338
108 2YVK MRU 5.88235
109 3KO0 TFP 5.94059
110 3ENV ABF 5.95745
111 2FT0 ACO 5.95745
112 2XRH NIO 6
113 5EXA 5SO 6.08696
114 4B2D FBP 6.33397
115 3QPB URA 6.38298
116 1VKF CIT 6.38298
117 3B8I OXL 6.62021
118 4HEQ FMN 6.84932
119 1YBU APC 7.06522
120 1MVN FMN 7.17703
121 6D5L FW7 7.18563
122 6D5V FVY 7.18563
123 6D5M FW4 7.18563
124 6D5E FVG 7.18563
125 4NTO 1PW 7.24638
126 2ACV UDP 7.34341
127 5YEE ATP 7.42706
128 3KIF GDL 7.54717
129 5ZZB ATP 7.54717
130 2CE7 ADP 7.56302
131 1VMK GUN 7.58123
132 3NHB ADP 7.84314
133 2J0B UDP 7.85714
134 5YXC CIT 7.87037
135 3MN5 ATP 7.89474
136 2DVZ GLU 7.96178
137 3V91 UPG 8.24742
138 3AB4 LYS 8.42697
139 2UZH IPE 8.48485
140 1LL2 UPG 8.70871
141 2OL1 UMP 8.84354
142 6GNO XDI 8.88889
143 6ACS CIT 8.91473
144 2V51 ATP 9.375
145 1SBR VIB 9.5
146 2X1E X1E 9.52381
147 3JUC PCA 9.80392
148 4YJK URA 10.3175
149 5GOE GDP 11.3744
150 3LF0 ATP 11.4035
151 2OBM ADP 11.5274
152 3I7V ATP 11.9403
153 4B1V LAB 12.5
154 3GFS FMN 12.6437
155 2YAJ 4HP 12.7907
156 1FWV SGA MAG FUC 13.4328
157 5NNT DPV 13.5135
158 4BKS X6C 14.4231
159 3H4S ADP 14.8148
160 3GXW SIN 15.534
161 5E5U MLI 17.0854
162 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 18.7075
163 3KPE TM3 19.6078
164 5ZCO CHD 25.5319
165 5Z84 CHD 25.5319
166 5W97 CHD 25.5319
167 2Y69 CHD 28.5714
168 4EIL NDP 41.0749
169 5DXV NAP 46.7949
Pocket No.: 5; Query (leader) PDB : 3KJS; Ligand: DQ1; Similar sites found with APoc: 53
This union binding pocket(no: 5) in the query (biounit: 3kjs.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 4KVL PLM 1.91939
2 2XT3 ADP 2.03488
3 5HV7 RBL 2.06422
4 3TDC 0EU 2.11132
5 3SHR CMP 2.34114
6 3PUN FUC GAL NDG FUC 2.8481
7 1W0O SIA 2.87908
8 3L6R MLI 2.89017
9 3WQM B29 2.99003
10 2FKA BEF 3.10078
11 5JIB OIA 3.2641
12 5KBF CMP 3.32226
13 1F9V ADP 3.45821
14 1RTF BEN 3.57143
15 1T10 F6P 3.64683
16 4DDY DN6 3.80228
17 3LRE ADP 3.94366
18 6F5W KG1 4.06504
19 2GND MAN 4.36508
20 1UKG MMA 4.36508
21 1L5Y BEF 4.51613
22 6GK6 MYR 4.62287
23 5WHU SIA GAL GLC 4.69799
24 4O6M C5P 4.79846
25 4PPF FLC 4.85714
26 5C8W PCG 4.8951
27 4U00 ADP 4.91803
28 4PTN GXV 4.95627
29 2J5V PCA 5.17711
30 4R2I ANP 5.2381
31 1VBO MAN 5.36913
32 4IF4 BEF 5.76923
33 5XNA SHV 5.7971
34 4XDA RIB 5.82524
35 2BCG GER 6.31068
36 5GLN XYP XYP XYP 6.39535
37 1XXA ARG 6.41026
38 5XQL C2E 6.87285
39 2BHW LUX 7.32759
40 3LA3 2FT 7.40741
41 2W68 SIA GAL BGC 7.69231
42 5WS9 OXL 9.05263
43 5IDB BMA 9.15493
44 4D4U FUC GAL NAG 9.20635
45 6FEA HCA 10.6195
46 5CXI 5TW 12.8079
47 3AXM 6PG 13.1783
48 2OG2 MLI 13.3705
49 5ZI9 FLC 13.4615
50 4W9F 3JU 14.4231
51 2V5K OXM 17.0732
52 5URY PAM 19.1781
53 3ZIA ADP 20.6349
Pocket No.: 6; Query (leader) PDB : 3KJS; Ligand: NAP; Similar sites found with APoc: 65
This union binding pocket(no: 6) in the query (biounit: 3kjs.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 6CQF F97 1.6835
2 5XLS URA 1.83908
3 5TSH ANP 1.91939
4 4WAS COO 1.92308
5 3KVY URA 1.94175
6 3TY3 GGG 2.18579
7 1BXG HCI 2.24719
8 3I7S PYR 2.39726
9 4O08 PO6 2.49221
10 4UP4 NDG 2.49377
11 4M69 ANP 2.55591
12 1V3S ATP 2.58621
13 3KYF 5GP 5GP 2.5974
14 4UAL 3FV 2.6253
15 1W0O SIA 2.87908
16 6AYU F6P 2.88184
17 2YAB AMP 3.04709
18 4BCM T7Z 3.05344
19 1V0O INR 3.125
20 3LGS ADE 3.37079
21 3LGS SAH 3.37079
22 6ASY ATP 3.45489
23 6BK3 UDP 3.64026
24 3MAN BMA BMA MAN 3.64238
25 4IHQ ADP 3.7037
26 4DDY DN6 3.80228
27 3QMN A3P 3.87597
28 4EZD SEY 3.90625
29 3LRE ADP 3.94366
30 6GZD LCI 4.01069
31 5TWB FAD 4.06977
32 5W6Y TRP 4.11392
33 2BUP ADP 4.19948
34 2BUP ATP 4.19948
35 1UKG MMA 4.36508
36 2GMM MAN MAN 4.36508
37 2GNB MAN 4.36508
38 1Q8V MAN MAN 4.36508
39 5CQG 55C 4.60653
40 2J5V PCA 5.17711
41 1VBO MAN MAN MAN 5.36913
42 2RIO ADP 5.52995
43 2WEI VGG 5.57491
44 1B4B ARG 5.6338
45 5XLX SAH 5.67376
46 1APZ ASP 5.67376
47 5MB4 NAG 5.73566
48 2JE7 XMM 5.85774
49 3WCS MAN NAG 5.90551
50 1QXA GLY GLY GLY 6.80851
51 5XQL C2E 6.87285
52 4RT1 C2E 7.14286
53 3DCJ THH 7.44186
54 4F9C 0SX 7.47922
55 6GNO XDI 8.88889
56 4B5W PYR 9.40499
57 4YSX MLI 9.61539
58 1L6O SER LEU LYS LEU MET THR THR VAL 10.5263
59 4XMF HSM 10.8696
60 2WOR 2AN 11
61 1XJD STU 13.0435
62 2XZ9 PYR 13.2716
63 3ZIA ADP 20.6349
64 1Y7P RIP 23.7668
65 5Y4R C2E 28.2759
Pocket No.: 7; Query (leader) PDB : 3KJS; Ligand: DQ1; Similar sites found with APoc: 9
This union binding pocket(no: 7) in the query (biounit: 3kjs.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4YNU FAD 1.91939
2 1MJT ITU 2.01729
3 5D9G GLU ASN LEU TYR PHE GLN 2.03252
4 4C3Y FAD 2.64151
5 3WXL ADP 3.66795
6 5IKH 6BW 4.22265
7 1K7T NAG GAL 6.45161
8 4QAG F95 10.5263
9 5G5W R8C 15
Pocket No.: 8; Query (leader) PDB : 3KJS; Ligand: NAP; Similar sites found with APoc: 29
This union binding pocket(no: 8) in the query (biounit: 3kjs.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3NKS ACJ 1.67715
2 4IEE AGS 2.04082
3 1FUR MLT 2.14133
4 1C1D PHE 2.25352
5 1P31 EPU 2.31579
6 2Q8M AMP 2.71084
7 4EHU ANP 2.89855
8 2Q0L NAP 3.21543
9 1UCD U5P 3.68421
10 3WWX DIA 3.72493
11 3RK0 AMP 3.79747
12 5LV1 78T 4.28571
13 1O6B ADP 4.73373
14 5M06 ADP 5.07246
15 2ZX2 RAM 5.12821
16 5H4S RAM 5.28169
17 1TKU 5RP 5.39216
18 5LA1 XYP 5.70265
19 3HCH RSM 6.84932
20 5YRM BGC GLC 8.4507
21 2GUC MAN 9.01639
22 2GUD MAN 9.01639
23 2NUO BGC 9.01639
24 2HYQ MAN MAN 9.01639
25 5HRA DAS 10.2128
26 1GXU 2HP 10.989
27 3KAP FMN 18.3673
28 5G1X ADP 22.2222
29 2FF6 ATP 23.0769
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