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Receptor
PDB id Resolution Class Description Source Keywords
1j3i 2.33 Å EC: 1.5.1.3 WILD-TYPE PLASMODIUM FALCIPARUM DIHYDROFOLATE REDUCTASE- THYMIDYLATE SYNTHASE (PFDHFR-TS) COMPLEXED WITH WR99210, N ADPH, AND DUMP PLASMODIUM FALCIPARUM BIFUNCTIONAL OXIDOREDUCTASE TRANSFERASE
Ref.: INSIGHTS INTO ANTIFOLATE RESISTANCE FROM MALARIAL DHFR-TS STRUCTURES. NAT.STRUCT.BIOL. V. 10 357 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP A:610;
B:710;
Valid;
Valid;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
UMP C:611;
D:711;
Valid;
Valid;
none;
none;
submit data
308.182 C9 H13 N2 O8 P C1[C@...
WRA A:609;
B:709;
Valid;
Valid;
none;
none;
Ki = 0.011 nM
394.684 C14 H18 Cl3 N5 O2 CC1(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1J3I 2.33 Å EC: 1.5.1.3 WILD-TYPE PLASMODIUM FALCIPARUM DIHYDROFOLATE REDUCTASE- THYMIDYLATE SYNTHASE (PFDHFR-TS) COMPLEXED WITH WR99210, N ADPH, AND DUMP PLASMODIUM FALCIPARUM BIFUNCTIONAL OXIDOREDUCTASE TRANSFERASE
Ref.: INSIGHTS INTO ANTIFOLATE RESISTANCE FROM MALARIAL DHFR-TS STRUCTURES. NAT.STRUCT.BIOL. V. 10 357 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 1J3K Ki = 0.037 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
2 1J3J Ki = 9.8 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
3 1J3I Ki = 0.011 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 1J3K Ki = 0.037 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
2 1J3J Ki = 9.8 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
3 1J3I Ki = 0.011 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1JTU - LYB C35 H42 N8 O15 c1cc(ccc1C....
2 1J3K Ki = 0.037 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
3 1J3J Ki = 9.8 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
4 1J3I Ki = 0.011 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
5 1NCE - UMP C9 H13 N2 O8 P C1[C@@H]([....
6 1JTQ - LY3 C20 H21 N9 O4 c1cc(ccc1C....
7 1FWM - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
8 1JG0 ic50 = 5 uM DDT C33 H33 N3 O7 S2 CN(C)c1ccc....
9 1DNA - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
10 1F4F Ki = 24 uM TP3 C17 H20 N2 O9 S c1cc(ccc1C....
11 1SYN Kd = 0.1 nM F89 C27 H24 N4 O6 CC1=Nc2ccc....
12 1KCE - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
13 1DDU - DDU C9 H12 N2 O4 C[C@@H]1[C....
14 4GEV - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
15 1TLC Kd = 0.076 uM DGP C10 H14 N5 O7 P c1nc2c(n1[....
16 1AIQ - UMP C9 H13 N2 O8 P C1[C@@H]([....
17 1TDU - DUR C9 H12 N2 O5 C1[C@@H]([....
18 1AXW - UMP C9 H13 N2 O8 P C1[C@@H]([....
19 6CDZ - UMC C9 H15 N2 O8 P C1CN(C(=O)....
20 1BQ1 - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
21 1KZI - THG C19 H23 N7 O6 c1cc(ccc1C....
22 1ZPR - UMP C9 H13 N2 O8 P C1[C@@H]([....
23 1F4G Ki = 330 nM TP4 C20 H25 N3 O10 S c1cc(ccc1C....
24 1TSD Kd = 0.04 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 172
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 1DG 0.68 1
8 DG1 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
Ligand no: 2; Ligand: UMP; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 DU 1 1
2 UMP 1 1
3 DUD 0.8 0.985075
4 UC5 0.772727 0.970588
5 DUT 0.753623 0.985075
6 DUN 0.75 0.956522
7 DUP 0.742857 0.956522
8 DUS 0.692308 0.853333
9 DUR 0.683333 0.852941
10 DDN 0.632353 1
11 UFP 0.591549 0.929577
12 TMP 0.583333 0.956522
13 BRU 0.583333 0.929577
14 5HU 0.583333 0.942857
15 UM3 0.57971 0.955224
16 5IU 0.575342 0.929577
17 DC 0.561644 0.928571
18 DCM 0.561644 0.928571
19 BVP 0.531646 0.942857
20 DU DU DU DU BRU DU DU 0.53125 0.864865
21 U 0.527778 0.911765
22 U5P 0.527778 0.911765
23 DDU 0.523077 0.753623
24 UMC 0.520548 0.941176
25 QBT 0.493333 0.927536
26 DUA 0.487805 0.783784
27 DU3 0.487805 0.780822
28 DU4 0.47619 0.76
29 TYD 0.469136 0.942857
30 YYY 0.451219 0.915493
31 UDP 0.45 0.898551
32 TTP 0.447059 0.942857
33 8OG 0.435294 0.835443
34 U3P 0.434211 0.897059
35 UA3 0.434211 0.897059
36 U2P 0.434211 0.884058
37 UTP 0.433735 0.898551
38 44P 0.43038 0.914286
39 DCP 0.430233 0.915493
40 2KH 0.411765 0.873239
41 DUX 0.411765 0.756757
42 UMF 0.410256 0.84507
43 139 0.409091 0.8
44 UPU 0.409091 0.871429
45 URI 0.408451 0.771429
46 TBD 0.406977 0.90411
47 DU DU DU DU BRU DA DU 0.40625 0.771084
48 PUA 0.405172 0.833333
49 UNP 0.402299 0.873239
50 UDX 0.4 0.873239
51 PUP 0.4 0.955882
52 UAD 0.4 0.873239
Ligand no: 3; Ligand: WRA; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 WRA 1 1
2 WRB 0.57971 0.955224
3 P65 0.402597 0.73913
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1J3I; Ligand: WRA; Similar sites found with APoc: 122
This union binding pocket(no: 1) in the query (biounit: 1j3i.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 4G86 BNT 2.11268
2 1D8C GLV 2.43902
3 1P7T PYR 2.43902
4 3KC1 2T6 2.5
5 2Q8M AMP 2.5
6 4WAS COO 2.5
7 4ONQ SFG 2.5
8 2W5P CL8 2.68456
9 5LY1 PPI 2.85714
10 4XFR CIT 3.21429
11 2IYA UDP 3.21429
12 6HKE MLT 3.21429
13 2F2U M77 3.21429
14 4GK9 MAN BMA MAN MAN MAN 3.22581
15 5GQI CTP 3.23887
16 4B5W PYR 3.35366
17 1BXG HCI 3.37079
18 1BW9 PPY 3.37079
19 1C1D PHE 3.38028
20 1C1X HFA 3.38028
21 1JJV ATP 3.39806
22 4KVL PLM 3.57143
23 5JWC 4W0 3.57143
24 2VZ6 FEF 3.57143
25 5EJL C2E 3.62903
26 2P4S DIH 3.65854
27 3HWW AKG 3.65854
28 1U5R ATP 3.65854
29 2ACV UDP 3.65854
30 3B6C SDN 3.84615
31 5LMK 6ZK 3.87597
32 2J0B UDP 3.92857
33 3CV2 COA 3.92857
34 2QV7 ADP 3.92857
35 4C2W ANP 3.94265
36 1RJW ETF 3.96341
37 5EHS 2JJ 4.10448
38 5EHS 5OY 4.10448
39 1VHT BA3 4.12844
40 2IYF UDP 4.26829
41 6BK3 UDP 4.28571
42 5XQL C2E 4.46735
43 4UP4 GAL NAG 4.57317
44 3PTG 932 4.57317
45 5YXC CIT 4.62963
46 3COB ADP 4.64286
47 2W41 ADP 4.64286
48 1VBO MAN MAN MAN 4.69799
49 4NTO 1PW 4.83092
50 1PIG BGC 4.87805
51 2OFD NGA 4.92958
52 3KCC CMP 5
53 3KYF 5GP 5GP 5.19481
54 5A96 GTP 5.22088
55 1EJH M7G 5.26316
56 5M90 JIF 5.35714
57 5ZBL AMP 5.41872
58 3MN5 LAB 5.4878
59 6G33 5ID 5.4878
60 3QDX A2G GAL 5.59441
61 3QDY A2G GAL 5.59441
62 3QDT A2G GAL 5.59441
63 3QDW A2G 5.59441
64 1QPR PPC 5.6338
65 1C3X 8IG 5.6391
66 1SKQ GDP 5.71429
67 4WOV 3SM 5.71429
68 2F5X ASP 5.76923
69 4IDT T28 5.79268
70 3B0P FMN 6.07143
71 1VMK GUN 6.13718
72 4XT8 NAP 6.20155
73 4XT8 TMQ 6.20155
74 6ACS CIT 6.20155
75 1XX6 ADP 6.28272
76 4WBD CIT 6.40244
77 3LRE ADP 6.42857
78 5EQ8 HSO 6.4982
79 2P3V SRT 6.64062
80 2HZL PYR 6.78571
81 5BXV MGP 6.81818
82 2YAJ 4HP 6.97674
83 2BO4 FLC 7.0122
84 3I6B KDO 7.22222
85 4UCC ZKW 7.29614
86 4TQK NAG 7.5
87 3NOJ PYR 7.56302
88 2J5V PCA 7.62195
89 2Q89 6CS 7.7821
90 1Q19 SSC 7.85714
91 2JK0 ASP 7.85714
92 1W55 GPP 7.92683
93 1WZ1 DNS 7.9646
94 4UP3 NDP 8.59873
95 2FFU UDP 8.84146
96 5URY PAM 8.90411
97 2KIN ADP 9
98 2RDE C2E 9.96016
99 1PFK ADP 10
100 3K5I AIR 10.061
101 4UEC MGT 10.2564
102 1JAY F42 10.3774
103 1FWV SGA MAG FUC 10.4478
104 3SRV S19 10.8303
105 4HA9 NDP 10.8434
106 3KYG 5GP 5GP 11.0132
107 2YVJ NAI 11.4286
108 5ICK FEZ 11.8902
109 1Y4Z PCI 12.4444
110 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 13.1579
111 5Y4R C2E 14.2857
112 3GC8 B45 14.2857
113 5XLY C2E 14.9466
114 5AJU RP5 14.9635
115 3H4S ADP 15.7143
116 4FRZ ADP 15.7143
117 5NM7 GLY 15.7895
118 2UZH IPE 16.9697
119 5CEO 50D 19.6429
120 3KPE TM3 25.641
121 4RT1 C2E 32.1429
122 5DXV NAP 32.6923
Pocket No.: 2; Query (leader) PDB : 1J3I; Ligand: UMP; Similar sites found with APoc: 43
This union binding pocket(no: 2) in the query (biounit: 1j3i.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2FXV 5GP None
2 2BEK ATP 2.72374
3 4UZI IMD 3.57143
4 5A9A UTP 3.7037
5 1GAR U89 3.77358
6 1RC0 KT5 3.82775
7 5KVA SAM 3.95683
8 2WR1 NAG 3.96341
9 3A5Y KAA 4.28571
10 1NN5 2DT 4.65116
11 1NN5 ANP 4.65116
12 3PAK MAN 4.72973
13 4JB1 FAD 4.87805
14 2GGX NPJ 5
15 4XQC NAD 5
16 3DLG GWE 5.35714
17 6APV 3L4 5.55556
18 1QHO MAL 5.71429
19 5Z69 AGS 5.71429
20 1UPF URF 5.79268
21 1W5T ADP 5.79268
22 4ZAL FNR 6.2201
23 4ZAL 4LR 6.2201
24 2O3Z AI7 6.40244
25 4RHE FMN 6.69856
26 1MZV AMP 6.80851
27 1P4A PCP 7.14286
28 1QB7 ADE 7.20339
29 4P86 5GP 8.19672
30 5JQ1 ZPF 8.27586
31 4P83 U5P 8.79121
32 5NDF UDP 8.84146
33 5NDF LU2 8.84146
34 5K0A FAD 9.28571
35 1PZM 5GP 9.47867
36 3P7G MAN 9.58904
37 1QK3 5GP 9.87124
38 4JLS 3ZE 11.1842
39 4WQQ MAN 11.3475
40 2CXG GLC GLC 12.1429
41 5B6D C5P 18.7692
42 1L1Q 9DA 19.3548
43 1B5E DCM 23.9837
Pocket No.: 3; Query (leader) PDB : 1J3I; Ligand: WRA; Similar sites found with APoc: 49
This union binding pocket(no: 3) in the query (biounit: 1j3i.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 1PL6 NAD 1.52439
2 4OH4 ANP 2.14286
3 3NGL NAP 2.17391
4 4Q0A 4OA 2.31788
5 5UIJ TYD 2.7439
6 5AHO TLA 3.04878
7 5BWD FUM 3.21429
8 6HKE LMR 3.21429
9 5LUN OGA 3.57143
10 3CV2 OXL 3.92857
11 1LK7 DER 3.93013
12 1SQS TLA 4.13223
13 4BWL MN9 4.27632
14 3M2W L8I 4.28571
15 1NLM UD1 4.28571
16 5XHA FRU 5
17 5N53 8NB 5.12821
18 5UGW GSH 5.14286
19 3LGS ADE 5.24345
20 3LGS SAH 5.24345
21 1T10 F6P 5.35714
22 2BHZ MAL 5.4878
23 3QDV A2G 5.59441
24 2QHV OC9 5.71429
25 1NF8 BOG 5.7971
26 5OF1 SAL 6.19048
27 5LX9 OLB 6.33803
28 5F7J ADE 6.42857
29 2WPB ZZI 6.57895
30 3W68 4PT 6.76692
31 3GFS FMN 6.89655
32 1RO7 CSF 7.33591
33 1YRB GDP 8.77863
34 2BS5 BGC GAL FUC 8.88889
35 5T46 MGP 9.09091
36 2XRH NIO 10
37 5WHU SIA GAL 10.0671
38 3K56 IS3 10.1504
39 3OF1 CMP 10.1626
40 2VOH CIT 10.828
41 3VGL ANP 12.8049
42 1LNX URI 13.5802
43 3QP8 HL0 13.587
44 2J5B TYE 18.9024
45 3CYI ATP 21.8182
46 5AJP UDP 23.5294
47 6GNO XDI 25.1852
48 5A7Y SAH 31.7857
49 2FKA BEF 46.6667
Pocket No.: 4; Query (leader) PDB : 1J3I; Ligand: NDP; Similar sites found with APoc: 189
This union binding pocket(no: 4) in the query (biounit: 1j3i.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 4G86 BNT 2.11268
2 3CBG SAH 2.15517
3 1D8C GLV 2.43902
4 1P7T PYR 2.43902
5 2Q8M AMP 2.5
6 4ONQ SFG 2.5
7 3KC1 2T6 2.5
8 2W5P CL8 2.68456
9 5LY1 PPI 2.85714
10 2FT0 ACO 2.97872
11 3ITJ CIT 3.04878
12 3QTP 2PG 3.04878
13 4XFR CIT 3.21429
14 6HKE MLT 3.21429
15 2IYA UDP 3.21429
16 2F2U M77 3.21429
17 6HKE LMR 3.21429
18 5GQI CTP 3.23887
19 3NHB ADP 3.26797
20 4B5W PYR 3.35366
21 1BXG HCI 3.37079
22 1BW9 PPY 3.37079
23 1C1D PHE 3.38028
24 1C1X HFA 3.38028
25 1JJV ATP 3.39806
26 1B74 DGN 3.54331
27 4KVL PLM 3.57143
28 5JWC 4W0 3.57143
29 2VZ6 FEF 3.57143
30 3HWW AKG 3.65854
31 2ACV UDP 3.65854
32 2P4S DIH 3.65854
33 1U5R ATP 3.65854
34 3B6C SDN 3.84615
35 2J0B UDP 3.92857
36 3CV2 COA 3.92857
37 2QV7 ADP 3.92857
38 3B8I OXL 3.92857
39 4C2W ANP 3.94265
40 5GLN XYP XYP XYP 3.96341
41 1RJW ETF 3.96341
42 5FJJ MAN 3.96341
43 3GQT UFO 3.96341
44 1VHT BA3 4.12844
45 5HWK BEZ 4.16667
46 5YRG BGC GLC 4.22535
47 5ZI9 FLC 4.23077
48 2IYF UDP 4.26829
49 5W6Y TRP 4.26829
50 3M2W L8I 4.28571
51 4R2I ANP 4.28571
52 6BK3 UDP 4.28571
53 1NLM UD1 4.28571
54 1MVN FMN 4.30622
55 5XQL C2E 4.46735
56 4UP4 GAL NAG 4.57317
57 3PTG 932 4.57317
58 5YXC CIT 4.62963
59 4HE2 AMP 4.64286
60 3COB ADP 4.64286
61 2W41 ADP 4.64286
62 3ZUY TCH 4.64396
63 1VBO MAN MAN MAN 4.69799
64 4NTO 1PW 4.83092
65 4PTN GXV 4.87805
66 1PIG BGC 4.87805
67 2OFD NGA 4.92958
68 1YQT ADP 5
69 4WZ6 ATP 5
70 3KCC CMP 5
71 5YV5 ADP 5
72 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.10204
73 4PPF FLC 5.18293
74 2YVK MRU 5.18293
75 5A96 GTP 5.22088
76 1EJH M7G 5.26316
77 5M90 JIF 5.35714
78 5KR7 6X9 5.35714
79 5IFK HPA 5.4878
80 6G33 5ID 5.4878
81 3HBF UDP 5.4878
82 3QDX A2G GAL 5.59441
83 3QDY A2G GAL 5.59441
84 3QDT A2G GAL 5.59441
85 3QDW A2G 5.59441
86 1QPR PPC 5.6338
87 1C3X 8IG 5.6391
88 5CX6 CDP 5.71429
89 4WOV 3SM 5.71429
90 1SKQ GDP 5.71429
91 2F5X ASP 5.76923
92 2Y65 ADP 6.07143
93 5O74 GDP 6.11111
94 2PZE ATP 6.11354
95 1VMK GUN 6.13718
96 4U00 ADP 6.14754
97 4XT8 TMQ 6.20155
98 4XT8 NAP 6.20155
99 6ACS CIT 6.20155
100 1XX6 ADP 6.28272
101 5LX9 OLB 6.33803
102 4WBD CIT 6.40244
103 3FHR P4O 6.40244
104 4NKW PLO 6.40244
105 5B0I BOG 6.41399
106 3LRE ADP 6.42857
107 5EQ8 HSO 6.4982
108 4A7W GTP 6.66667
109 2CBZ ATP 6.75105
110 1T5C ADP 6.78571
111 2HZL PYR 6.78571
112 5E5U MLI 6.81818
113 5BXV MGP 6.81818
114 2YAJ 4HP 6.97674
115 3B5J 12D 6.99588
116 2BO4 FLC 7.0122
117 2OG2 MLI 7.0122
118 3HX3 RET 7.14286
119 2PEL LBT 7.20339
120 3I6B KDO 7.22222
121 4UCC ZKW 7.29614
122 3Q3H UDP 7.5
123 4TQK NAG 7.5
124 3NOJ PYR 7.56302
125 2J5V PCA 7.62195
126 4IA6 EIC 7.62195
127 2Q89 6CS 7.7821
128 2OBM ADP 7.85714
129 1Q19 SSC 7.85714
130 2JK0 ASP 7.85714
131 1W55 GPP 7.92683
132 2CE7 ADP 7.92683
133 3TW1 AHN 8.01688
134 5HRA DAS 8.08511
135 1T9D P22 8.21429
136 5WKC TP9 8.21429
137 5C8W PCG 8.39161
138 2AWN ADP 8.57143
139 5YBL AKG 8.57143
140 4UP3 NDP 8.59873
141 1YRB GDP 8.77863
142 5URY PAM 8.90411
143 2KIN ADP 9
144 5T46 MGP 9.09091
145 4B1W LAB 9.375
146 2D2F ADP 9.6
147 1WDI CIT 9.7561
148 2IVD ACJ 9.83264
149 2RDE C2E 9.96016
150 1JJ7 ADP 10
151 1PFK ADP 10
152 3K5I AIR 10.061
153 1XP8 AGS 10.061
154 5WHU SIA GAL GLC 10.0671
155 3OF1 CMP 10.1626
156 4UEC MGT 10.2564
157 4YJ1 ADP 10.7143
158 2VOH CIT 10.828
159 4HA9 NDP 10.8434
160 1P31 EPU 10.9474
161 3KYG 5GP 5GP 11.0132
162 2DPY ADP 11.2805
163 2YVJ NAI 11.4286
164 5ZZA LAB 11.5702
165 5ICK FEZ 11.8902
166 2NTK IMP 12.1622
167 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 13.1579
168 3I7V ATP 13.4328
169 4IF4 BEF 13.9423
170 5Y4R C2E 14.2857
171 3GC8 B45 14.2857
172 2X1E X1E 14.939
173 5XLY C2E 14.9466
174 5AJU RP5 14.9635
175 3H4S ADP 15.7143
176 4FRZ ADP 15.7143
177 5NM7 GLY 15.7895
178 2UZH IPE 16.9697
179 5YRJ BGC GLC 17.6056
180 5ZCO CHD 17.8082
181 5Z84 CHD 17.8082
182 5W97 CHD 17.8082
183 2J5B TYE 18.9024
184 5CEO 50D 19.6429
185 4X9D U5P 19.7183
186 3UWB BB2 23.3766
187 3KPE TM3 25.641
188 2Y69 CHD 27.907
189 5DXV NAP 32.6923
Pocket No.: 5; Query (leader) PDB : 1J3I; Ligand: UMP; Similar sites found with APoc: 11
This union binding pocket(no: 5) in the query (biounit: 1j3i.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3WLE NAD 3.04878
2 1Q0H NDP 3.21429
3 1Q0H FOM 3.21429
4 5J6Y BGC 3.7234
5 5J6Y GLC 3.7234
6 3R4S SLB 5.35714
7 3HVJ 705 5.42986
8 2IHK CSF 13.9286
9 5NM7 GLY 15.7895
10 1KZN CBN 17.561
11 5WHT SIA GAL 18.1159
Pocket No.: 6; Query (leader) PDB : 1J3I; Ligand: NDP; Similar sites found with APoc: 59
This union binding pocket(no: 6) in the query (biounit: 1j3i.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1PL6 NAD 1.52439
2 4OH4 ANP 2.14286
3 3NGL NAP 2.17391
4 4Q0A 4OA 2.31788
5 5AHO TLA 3.04878
6 2EFX NFA 3.21429
7 5BWD FUM 3.21429
8 3DRW AMP 3.35366
9 5C9P FUC 3.65854
10 1YBH P22 3.65854
11 5LMK 6ZK 3.87597
12 5MOB A8S 3.87931
13 3CV2 OXL 3.92857
14 1LK7 DER 3.93013
15 1ZDU P3A 4.08163
16 1SQS TLA 4.13223
17 1ZGA HMK 4.20168
18 4OOP DUP 4.21687
19 2VWT PYR 4.49438
20 2RI1 GLP 4.57317
21 5IRN ADP 4.57317
22 2ZR9 DTP 4.87805
23 5N53 8NB 5.12821
24 2A19 ANP 5.14286
25 3KYF 5GP 5GP 5.19481
26 3LGS ADE 5.24345
27 3LGS SAH 5.24345
28 3I7S PYR 5.35714
29 1T10 F6P 5.35714
30 5ZBL AMP 5.41872
31 2BHZ MAL 5.4878
32 1QPR PHT 5.6338
33 4IP7 FLC 5.71429
34 1NF8 BOG 5.7971
35 5F7J ADE 6.42857
36 2W58 ADP 6.43564
37 2WPB ZZI 6.57895
38 1GXU 2HP 6.59341
39 3W68 4PT 6.76692
40 3GFS FMN 6.89655
41 1G6H ADP 7.393
42 1YBU APC 7.6087
43 3NB0 G6P 7.85714
44 3SHR CMP 7.92683
45 1WZ1 DNS 7.9646
46 1SQK LAR 8
47 5GLT BGC GAL NAG GAL 8.53659
48 2BS5 BGC GAL FUC 8.88889
49 1FWV SGA MAG FUC 10.4478
50 3SRV S19 10.8303
51 3VGL ANP 12.8049
52 1LNX URI 13.5802
53 3QP8 HL0 13.587
54 5LWY OLB 16.8224
55 3CYI ATP 21.8182
56 5AJP UDP 23.5294
57 1WUW TSU 24.4444
58 5A7Y SAH 31.7857
59 2FKA BEF 46.6667
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