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Receptor
PDB id Resolution Class Description Source Keywords
3NRR 1.8 Å EC: 2.1.1.45 CO-CRYSTAL STRUCTURE OF DIHYDROFOLATE REDUCTASE-THYMIDYLATE FROM BABESIA BOVIS WITH DUMP, RALTITREXED AND NADP BABESIA BOVIS STRUCTURAL GENOMICS SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE SSGCID NIAID DIHYDROFOLATE REDUCTASETHYMIDYLATE SYNTHASE DHFR TS THYA OXIDOREDUCTASE METHYLTRANSFERASE BABESIOSIS DUMP NADP RALTITREXED TOMTRANSFERASE
Ref.: INHIBITOR-BOUND COMPLEXES OF DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE FROM BABESIA BOVIS. ACTA CRYSTALLOGR.,SECT.F V. 67 1070 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:513;
B:514;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
D16 A:520;
A:530;
B:520;
B:530;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
458.488 C21 H22 N4 O6 S CC1=N...
EDO A:514;
A:531;
A:532;
A:533;
A:534;
A:535;
A:536;
A:537;
B:532;
B:533;
B:534;
B:537;
B:539;
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)...
GOL A:540;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAP A:515;
B:515;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
PO4 B:513;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
UMP A:525;
B:525;
Valid;
Valid;
none;
none;
submit data
308.182 C9 H13 N2 O8 P C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NRR 1.8 Å EC: 2.1.1.45 CO-CRYSTAL STRUCTURE OF DIHYDROFOLATE REDUCTASE-THYMIDYLATE FROM BABESIA BOVIS WITH DUMP, RALTITREXED AND NADP BABESIA BOVIS STRUCTURAL GENOMICS SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE SSGCID NIAID DIHYDROFOLATE REDUCTASETHYMIDYLATE SYNTHASE DHFR TS THYA OXIDOREDUCTASE METHYLTRANSFERASE BABESIOSIS DUMP NADP RALTITREXED TOMTRANSFERASE
Ref.: INHIBITOR-BOUND COMPLEXES OF DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE FROM BABESIA BOVIS. ACTA CRYSTALLOGR.,SECT.F V. 67 1070 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 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)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 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)....
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: D16; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 D16 1 1
2 CB3 0.422414 0.753425
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
Ligand no: 3; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NRR; Ligand: NAP; Similar sites found with APoc: 174
This union binding pocket(no: 1) in the query (biounit: 3nrr.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 5IRN ADP 1.16505
3 1E4I NFG 1.34228
4 4PPF FLC 1.42857
5 2IYF UDP 1.44578
6 3BD9 A3P 1.78571
7 1Q19 SSC 1.78926
8 1YQT ADP 1.94175
9 2JC9 ADN 1.94175
10 4ONQ SFG 1.96078
11 4G86 BNT 2.11268
12 4F06 PHB 2.15633
13 2B6N ALA PRO THR 2.15827
14 1NLM UD1 2.1978
15 5NM7 GLY 2.25564
16 2CE7 ADP 2.31092
17 5YV5 ADP 2.3301
18 5B0I BOG 2.33236
19 3KC1 2T6 2.37389
20 1H5S TMP 2.38908
21 1H5T TYD 2.38908
22 1LL2 UPG 2.4024
23 2HZL PYR 2.46575
24 2AWN ADP 2.52427
25 5AJP UDP 2.52427
26 2FFU UDP 2.59481
27 2GWH PCI 2.68456
28 1PFK ADP 2.8125
29 2VZ6 FEF 2.8754
30 2ZJ5 ADP 2.91262
31 4A59 AMP 2.91262
32 4RW3 PLM 2.98013
33 2VN9 GVD 2.99003
34 2PZE ATP 3.05677
35 1J78 OLA 3.05677
36 3HBF UDP 3.0837
37 1NJF AGS 3.2
38 6BK3 UDP 3.21199
39 5AHO TLA 3.27381
40 5WHU SIA 3.3557
41 3TW1 AHN 3.37553
42 2J0B UDP 3.57143
43 5FJJ MAN 3.68932
44 1UAY ADN 3.71901
45 1U5R ATP 3.73563
46 2DFV NAD 3.7464
47 5TV6 PML 3.75
48 5OM2 DXT 3.79404
49 3KCC CMP 3.84615
50 1T9D P22 3.8835
51 5WKC TP9 3.8835
52 1LFO OLA 3.90625
53 5OVK NDP 3.90625
54 3KO0 TFP 3.9604
55 6BR8 6OU 3.96825
56 5WPJ NDP 3.99061
57 2A19 ANP 4
58 3W5N RAM 4.07767
59 4HEQ FMN 4.10959
60 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.1841
61 1VKJ A3P 4.21053
62 5ZI9 FLC 4.23077
63 2ACV UDP 4.31965
64 4NTO 1PW 4.34783
65 3HRD NIO 4.39189
66 6G33 5ID 4.42478
67 3O5N BR0 4.46429
68 2HHP FLC 4.46602
69 1FWV SGA MAG FUC 4.47761
70 1TV5 N8E 4.51467
71 2OBM ADP 4.61095
72 2ZX2 RAM 4.61538
73 5N53 8NB 4.61538
74 4DO1 ANN 4.63415
75 2EFX NFA 4.6832
76 5XK9 GST 4.74138
77 4HA9 NDP 4.81928
78 4IA6 EIC 4.85437
79 4YJ1 ADP 4.85437
80 5V3Y 5V8 4.8951
81 4HE2 AMP 5.02959
82 2QV7 ADP 5.04451
83 3A76 SPD 5.11364
84 4OAS 2SW 5.20833
85 3TAO PGH 5.24345
86 4GLW NMN 5.2459
87 3SJK LYS PRO VAL LEU ARG THR ALA 5.26316
88 4OUC 5ID 5.32213
89 5ZBL AMP 5.41872
90 3HWW AKG 5.43689
91 1M2Z BOG 5.44747
92 2BS5 BGC GAL FUC 5.55556
93 5K21 6QF 5.67376
94 3ZZL TRP 5.71429
95 3QP8 HL0 5.97826
96 2WOR 2AN 6
97 4UCC ZKW 6.00858
98 2F2U M77 6.21891
99 2BCG GER 6.31068
100 2RKN LP3 6.49351
101 2NUN ADP 6.50155
102 5CHR 4NC 6.56934
103 2IYA UDP 6.60377
104 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.80272
105 5A96 GTP 6.82731
106 3VSE SAH 7.03518
107 5LX9 OLB 7.04225
108 4XT8 TMQ 7.36434
109 4XT8 NAP 7.36434
110 4KVL PLM 7.37864
111 4WZ6 ATP 7.58621
112 2D2F ADP 7.6
113 2FKA BEF 7.75194
114 2GJ5 VD3 8.02469
115 6F5W KG1 8.13008
116 4LWU 20U 8.23529
117 6EOA FMN 8.30769
118 3B5J 12D 8.64198
119 5HCF BGC 8.85609
120 3B6C SDN 8.97436
121 1MVN FMN 9.09091
122 6CB2 OLC 9.55631
123 5T96 79J 9.64912
124 4U00 ADP 9.83607
125 4RL4 PPV 9.90566
126 5M45 AMP 10.119
127 5URY PAM 10.9589
128 3NHB ADP 11.1111
129 1NU4 MLA 11.3402
130 2YVK MRU 11.4973
131 6C0B PAM 11.5385
132 5AJU RP5 12.4088
133 5YRM BGC GLC 12.6761
134 3KPE TM3 12.8205
135 2GUC MAN 13.1148
136 2HYQ MAN MAN 13.1148
137 2GUD MAN 13.1148
138 2NU5 NAG 13.1148
139 1JUV NDP 13.9896
140 2CB8 MYA 14.9425
141 2Y69 CHD 15.5039
142 1GXU 2HP 18.6813
143 2CIG 1DG 21.3836
144 5W97 CHD 22.9358
145 5Z84 CHD 22.9358
146 5ZCO CHD 22.9358
147 3GF2 SAL 23.9726
148 1D1G MTX 27.381
149 1D1G NDP 27.381
150 4OGQ 7PH 27.5862
151 4OGQ UMQ 27.5862
152 3RG9 NDP 28.3333
153 3RG9 WRA 28.3333
154 3EEL 53T 34.8018
155 4KM2 ATR 39.1061
156 4KM2 TOP 39.1061
157 3DFR NDP 39.5062
158 3DFR MTX 39.5062
159 1AOE NDP 40.1042
160 1AOE GW3 40.1042
161 3IX9 NDP 40.5263
162 3IX9 MTX 40.5263
163 2FZH DH1 41.2621
164 2BL9 NDP 42.437
165 2BL9 CP6 42.437
166 4DP3 NDP 43.6893
167 4DP3 MMV 43.6893
168 3IA4 NDP 46.2963
169 3IA4 MTX 46.2963
170 4ELG 52J 46.988
171 4ELG 52I 46.988
172 4M7V NAP 48
173 4M7V RAR 48
174 5DXV NAP 48.0769
Pocket No.: 2; Query (leader) PDB : 3NRR; Ligand: UMP; Similar sites found with APoc: 47
This union binding pocket(no: 2) in the query (biounit: 3nrr.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4MRP GSH 1.35922
2 4MO4 ACP 1.88679
3 2CXG GLC GLC 1.94175
4 4L9Z OXL 2.0649
5 5F1V 3VN 2.3569
6 3ZGE ASP 2.52427
7 5X3R 7Y3 2.92683
8 4RW3 SHV 2.98013
9 4URG C2E 2.99401
10 3TDC 0EU 3.1068
11 2JKY 5GP 3.28639
12 3TW1 AHN 3.37553
13 3OBT SLB 3.45622
14 1IH7 GMP 3.68932
15 1QHO MAL 3.8835
16 1DQN IMU 3.91304
17 3KO0 TFP 3.9604
18 6BR8 6OU 3.96825
19 2PS1 ORO 3.9823
20 3G1Z AMP 4.29448
21 3P2H MTA 4.47761
22 2E2P ADP 4.68227
23 1X8D RNS 4.80769
24 4P86 5GP 4.91803
25 4P83 U5P 4.94506
26 4XH0 ADP 4.96278
27 4WQQ MAN 4.96454
28 4JLS 3ZE 5.26316
29 1P19 IMP 5.42986
30 3KLL MAL 6.01942
31 2MSB NAG BMA MAN MAN MAN MAN MAN 6.08696
32 1M1B SPV 6.1017
33 1QB7 ADE 6.35593
34 1G1T SIA GAL MAG FUC 6.36943
35 3WUR O4B 6.43275
36 1BCJ NGA 7.14286
37 4ONT SIA GAL BGC 7.75194
38 4URN NOV 8.44444
39 1PZM 5GP 8.53081
40 2HJR CIT 9.14634
41 1MZV AMP 9.3617
42 6CB2 OLC 9.55631
43 1FX8 BOG 10.3203
44 4H2W 5GP 13.5922
45 5B6D C5P 16
46 5FII PHE 18.6275
47 1B5E DCM 27.6423
Pocket No.: 3; Query (leader) PDB : 3NRR; Ligand: D16; Similar sites found with APoc: 206
This union binding pocket(no: 3) in the query (biounit: 3nrr.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 5XET ME8 1.16505
3 5NLM IOS 1.25523
4 4PPF FLC 1.42857
5 2IYF UDP 1.44578
6 3C0G 3AM 1.7094
7 1Q19 SSC 1.78926
8 3L9W AMP 1.93705
9 1YQT ADP 1.94175
10 4ONQ SFG 1.96078
11 4G86 BNT 2.11268
12 5OSW AE4 2.13592
13 1NLM UD1 2.1978
14 5UC9 MYR 2.21239
15 5NM7 GLY 2.25564
16 2CE7 ADP 2.31092
17 5B0I BOG 2.33236
18 6G3R ADP 2.36842
19 3KC1 2T6 2.37389
20 1LL2 UPG 2.4024
21 4UP4 NAG 2.49377
22 4UP4 NDG 2.49377
23 2AWN ADP 2.52427
24 5AJP UDP 2.52427
25 2FFU UDP 2.59481
26 5JZJ AN2 2.6936
27 1G42 CP2 2.7027
28 5MB4 NAG 2.74314
29 4MGB XDH 2.7451
30 5M90 JIF 2.80172
31 1PFK ADP 2.8125
32 3SXN COA 2.8436
33 2VZ6 FEF 2.8754
34 2ZJ5 ADP 2.91262
35 2D7I UDP 2.91262
36 4A59 AMP 2.91262
37 1J78 OLA 3.05677
38 2PZE ATP 3.05677
39 3HBF UDP 3.0837
40 3GD8 GOL 3.13901
41 3KJI ADP 3.14961
42 1NJF AGS 3.2
43 6BK3 UDP 3.21199
44 5AHO TLA 3.27381
45 1PJS NAD 3.28228
46 5WHU SIA 3.3557
47 3TW1 AHN 3.37553
48 4KCT FDP 3.40681
49 5GLN XYP XYP XYP 3.48837
50 2X1L ADN 3.49515
51 2J0B UDP 3.57143
52 3OF1 CMP 3.65854
53 5DB3 58Q 3.68098
54 1UAY ADN 3.71901
55 1U5R ATP 3.73563
56 1CDO NAD 3.74332
57 4DDY DN6 3.80228
58 4DE3 DN8 3.80228
59 6CZY PMP 3.8674
60 5H4S RAM 3.87324
61 1T9D P22 3.8835
62 5WKC TP9 3.8835
63 5OVK NDP 3.90625
64 3WCS MAN NAG 3.93701
65 3WCS MAN NAG GAL 3.93701
66 6BR8 6OU 3.96825
67 5WPJ NDP 3.99061
68 2A19 ANP 4
69 4HEQ FMN 4.10959
70 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.1841
71 4GGL CJC 4.18605
72 3HQP FDP 4.20842
73 5ZI9 FLC 4.23077
74 4CQK PIO 4.25532
75 2ACV UDP 4.31965
76 4NTO 1PW 4.34783
77 6G33 5ID 4.42478
78 5LJB RTL 4.44444
79 2HHP FLC 4.46602
80 1FWV SGA MAG FUC 4.47761
81 1ZGA HMK 4.48179
82 1TV5 N8E 4.51467
83 2BO4 FLC 4.53401
84 2OBM ADP 4.61095
85 2ZX2 RAM 4.61538
86 2EFX NFA 4.6832
87 3WH2 FLC 4.7619
88 4HA9 NDP 4.81928
89 5FQK 6NT 4.83271
90 4IA6 EIC 4.85437
91 4YJ1 ADP 4.85437
92 5V3Y 5V8 4.8951
93 1ZDU P3A 4.89796
94 4HE2 AMP 5.02959
95 2QV7 ADP 5.04451
96 2BHZ MAL 5.04854
97 4I9A NCN 5.20833
98 4OAS 2SW 5.20833
99 3TAO PGH 5.24345
100 4GLW NMN 5.2459
101 3SJK LYS PRO VAL LEU ARG THR ALA 5.26316
102 4OUC 5ID 5.32213
103 5NG7 SER 5.35117
104 5ZBL AMP 5.41872
105 3HWW AKG 5.43689
106 1M2Z BOG 5.44747
107 1NXJ TLA 5.46448
108 2BS5 BGC GAL FUC 5.55556
109 1V0O INR 5.55556
110 3QDX CBS 5.59441
111 4TQK NAG 5.66502
112 5K21 6QF 5.67376
113 3ZZL TRP 5.71429
114 1KQW RTL 5.97015
115 3QP8 HL0 5.97826
116 2WOR 2AN 6
117 3B0P FMN 6
118 4UCC ZKW 6.00858
119 5LY1 PPI 6.03675
120 1DTL BEP 6.21118
121 2F2U M77 6.21891
122 2BCG GER 6.31068
123 3RK0 AMP 6.32911
124 1XPJ TLA 6.34921
125 2RKN LP3 6.49351
126 2NUN ADP 6.50155
127 3AB3 GDP 6.50407
128 5C9P FUC 6.56168
129 5CHR 4NC 6.56934
130 2IYA UDP 6.60377
131 2HNK SAH 6.69456
132 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.80272
133 5A96 GTP 6.82731
134 5HV7 RBL 6.88073
135 1PZ4 PLM 6.89655
136 5LX9 OLB 7.04225
137 4K7O EKZ 7.14286
138 5Z5I XYP 7.18447
139 4XT8 TMQ 7.36434
140 4XT8 NAP 7.36434
141 1G2O IMH 7.46269
142 4WZ6 ATP 7.58621
143 2FKA BEF 7.75194
144 2GJ5 VD3 8.02469
145 3QPB URA 8.15603
146 4LWU 20U 8.23529
147 4YJK URA 8.33333
148 3B5J 12D 8.64198
149 2OFW ADX 8.65385
150 5HCF BGC 8.85609
151 3B6C SDN 8.97436
152 1MVN FMN 9.09091
153 3QKD HI0 9.39227
154 6CB2 OLC 9.55631
155 5G6U YJM 9.57854
156 3GFS FMN 9.77011
157 4RL4 PPV 9.90566
158 2ZMF CMP 10.0529
159 4UEC MGT 10.2564
160 5URY PAM 10.9589
161 3NHB ADP 11.1111
162 2YVK MRU 11.4973
163 3EYK EYK 12.2093
164 4B9K TG0 12.3711
165 5AJU RP5 12.4088
166 3KPE TM3 12.8205
167 2HYQ MAN MAN 13.1148
168 2NU5 NAG 13.1148
169 3GXW SIN 13.5922
170 5XQL C2E 13.7457
171 1T0S BML 13.9535
172 1JUV NDP 13.9896
173 2Y69 CHD 15.5039
174 1GXU 2HP 18.6813
175 1MFI FHC 19.2982
176 1HBK MYR 21.3483
177 2CIG 1DG 21.3836
178 5W97 CHD 22.9358
179 5Z84 CHD 22.9358
180 5ZCO CHD 22.9358
181 5ZCO PGV 22.9358
182 1D1G NDP 27.381
183 1D1G MTX 27.381
184 3RG9 WRA 28.3333
185 3RG9 NDP 28.3333
186 3EEL 53T 34.8018
187 4KM2 TOP 39.1061
188 4KM2 ATR 39.1061
189 3DFR NDP 39.5062
190 3DFR MTX 39.5062
191 1AOE GW3 40.1042
192 1AOE NDP 40.1042
193 3IX9 NDP 40.5263
194 3IX9 MTX 40.5263
195 2FZH DH1 41.2621
196 2BL9 NDP 42.437
197 2BL9 CP6 42.437
198 4DP3 NDP 43.6893
199 4DP3 MMV 43.6893
200 3IA4 NDP 46.2963
201 3IA4 MTX 46.2963
202 4ELG 52J 46.988
203 4ELG 52I 46.988
204 4M7V NAP 48
205 4M7V RAR 48
206 5DXV NAP 48.0769
Pocket No.: 4; Query (leader) PDB : 3NRR; Ligand: D16; Similar sites found with APoc: 56
This union binding pocket(no: 4) in the query (biounit: 3nrr.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1OFL ASG GCD 1.8711
2 2CXG GLC GLC 1.94175
3 1N2A GTS 1.99005
4 4L9Z OXL 2.0649
5 5N0F 7K2 2.20994
6 5JDA SIN 2.22841
7 5F1V 3VN 2.3569
8 1V2F HCI 2.3622
9 3ZGE ASP 2.52427
10 5X3R 7Y3 2.92683
11 3FXU TSU 2.95082
12 4RW3 SHV 2.98013
13 4URG C2E 2.99401
14 3TDC 0EU 3.1068
15 2YLD CMO 3.14961
16 5JIB OIA 3.2641
17 2JKY 5GP 3.28639
18 4UBS DIF 3.30789
19 3OBT SLB 3.45622
20 2ATJ BHO 3.57143
21 2VMG MBG 3.82166
22 1QHO MAL 3.8835
23 1DQN IMU 3.91304
24 3KO0 TFP 3.9604
25 2PS1 ORO 3.9823
26 3P7G MAN 4.10959
27 3MBI HSX 4.18118
28 3G1Z AMP 4.29448
29 4CVC PQQ 4.46602
30 6E1Q CFA 4.66019
31 2E2P ADP 4.68227
32 3KIF GDL 4.71698
33 1X8D RNS 4.80769
34 4P86 5GP 4.91803
35 4P83 U5P 4.94506
36 4WQQ MAN 4.96454
37 4JLS 3ZE 5.26316
38 1QB7 ADE 6.35593
39 1G1T SIA GAL MAG FUC 6.36943
40 4OWK NGA 6.52174
41 1BCJ NGA 7.14286
42 4ONT SIA GAL BGC 7.75194
43 1PWB GLC GLC 7.9096
44 4URN NOV 8.44444
45 1PZM 5GP 8.53081
46 2GGX NPJ 8.75
47 2HJR CIT 9.14634
48 1MZV AMP 9.3617
49 1FX8 BOG 10.3203
50 1I7A PHE 10.8108
51 4YDU ADP 11.0787
52 3NEM ATP 11.4155
53 4H2W 5GP 13.5922
54 5B6D C5P 16
55 5FII PHE 18.6275
56 1B5E DCM 27.6423
Pocket No.: 5; Query (leader) PDB : 3NRR; Ligand: D16; Similar sites found with APoc: 46
This union binding pocket(no: 5) in the query (biounit: 3nrr.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 5IRN ADP 1.16505
2 1E4I NFG 1.34228
3 3BD9 A3P 1.78571
4 2JC9 ADN 1.94175
5 4F06 PHB 2.15633
6 2B6N ALA PRO THR 2.15827
7 5YV5 ADP 2.3301
8 1H5S TMP 2.38908
9 1H5T TYD 2.38908
10 2GWH PCI 2.68456
11 2FYF PLP 2.76382
12 4RW3 PLM 2.98013
13 2VN9 GVD 2.99003
14 5FJJ MAN 3.68932
15 5TV6 PML 3.75
16 5E5U MLI 3.78788
17 5OM2 DXT 3.79404
18 1LFO OLA 3.90625
19 3W5N RAM 4.07767
20 1VKJ A3P 4.21053
21 4DO1 ANN 4.63415
22 5XK9 GST 4.74138
23 3A76 SPD 5.11364
24 5J3R GSH 6.40394
25 4KVL PLM 7.37864
26 1G6O ADP 7.57576
27 2D2F ADP 7.6
28 6F5W KG1 8.13008
29 6EOA FMN 8.30769
30 3WBF NAP 9.18033
31 5T96 79J 9.64912
32 3T3Z 9PL 9.66387
33 4U00 ADP 9.83607
34 5M45 AMP 10.119
35 1NU4 MLA 11.3402
36 6C0B PAM 11.5385
37 5YRM BGC GLC 12.6761
38 2NUO BGC 13.1148
39 2GUC MAN 13.1148
40 2GUD MAN 13.1148
41 2CB8 MYA 14.9425
42 3A3B FMN 18.4211
43 6FBZ MGP 19.7531
44 3GF2 SAL 23.9726
45 4OGQ 7PH 27.5862
46 4OGQ UMQ 27.5862
Pocket No.: 6; Query (leader) PDB : 3NRR; Ligand: NAP; Similar sites found with APoc: 34
This union binding pocket(no: 6) in the query (biounit: 3nrr.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 4V1F BQ1 None
2 4WBD CIT 1.35922
3 1FDJ 13P 1.65289
4 3C0G 3AM 1.7094
5 3L9W AMP 1.93705
6 4UP4 NDG 2.49377
7 4UP4 NAG 2.49377
8 3AI3 SOE 2.6616
9 5MB4 NAG 2.74314
10 4XFR CIT 2.8103
11 2D7I UDP 2.91262
12 3GD8 GOL 3.13901
13 1PJS NAD 3.28228
14 3ZPG 5GP 3.66492
15 5E5U MLI 3.78788
16 4DE3 DN8 3.80228
17 5H4S RAM 3.87324
18 4IDT T28 4.21348
19 4CQK PIO 4.25532
20 3V1S 0LH 4.65839
21 3FHR P4O 4.7619
22 1V0O INR 5.55556
23 4TQK NAG 5.66502
24 1TKU 5RP 5.88235
25 3B0P FMN 6
26 5LY1 PPI 6.03675
27 5HV7 RBL 6.88073
28 2JBH 5GP 7.55556
29 4F9C 0SX 7.75623
30 1YRB GDP 8.01527
31 2NUO BGC 13.1148
32 3GXW SIN 13.5922
33 5XQL C2E 13.7457
34 1HBK MYR 21.3483
Pocket No.: 7; Query (leader) PDB : 3NRR; Ligand: D16; Similar sites found with APoc: 15
This union binding pocket(no: 7) in the query (biounit: 3nrr.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 4MRP GSH 1.35922
2 3PTQ NFG 2.17822
3 5LUN ARG 2.27273
4 2AY3 MPP 2.53807
5 5L2R MLA 2.91262
6 1IH7 GMP 3.68932
7 3P2H MTA 4.47761
8 2HAW 2PN 5.50162
9 3KLL MAL 6.01942
10 6H8P OGA 6.03675
11 2MSB NAG BMA MAN MAN MAN MAN MAN 6.08696
12 4XBA GMP 7
13 5FH7 5XL 8.06452
14 2Y9G LAT 22.6667
15 2Y9G LBT 22.6667
Pocket No.: 8; Query (leader) PDB : 3NRR; Ligand: UMP; Similar sites found with APoc: 10
This union binding pocket(no: 8) in the query (biounit: 3nrr.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1OFL ASG GCD 1.8711
2 5JDA SIN 2.22841
3 5JIB OIA 3.2641
4 4UCF GLA 3.68932
5 3P7G MAN 4.10959
6 3MBI HSX 4.18118
7 6E1Q CFA 4.66019
8 4OWK NGA 6.52174
9 3PAK MAN 7.43243
10 1I7A PHE 10.8108
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