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Receptor
PDB id Resolution Class Description Source Keywords
3ICM 2.2 Å EC: 2.5.1.10 TRYPANOSOMA CRUZI FARNESYL DIPHOSPHATE SYNTHASE HOMODIMER IN WITH ISOPENTENYL PYROPHOSPHATE, MG2+ AND 1-(2-HYDROXY-2,2-BP HOSPHONO-ETHYL)-3-PHENYL-PYRIDINIUM TRYPANOSOMA CRUZI FARNESYL DIPHOSPHATE SYNTHASE FPPS BISPHOSPHONATE ZOLEDRORISEDRONATE MINODRONATE CHAGAS DISEASE ISOPRENE BIOSYNTHTRANSFERASE
Ref.: BINDING OF NITROGEN-CONTAINING BISPHOSPHONATES (N-B THE TRYPANOSOMA CRUZI FARNESYL DIPHOSPHATE SYNTHASE HOMODIMER. PROTEINS V. 78 888 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPR A:900;
Valid;
none;
submit data
248.108 C5 H14 O7 P2 CC(C)...
MG A:401;
A:402;
A:403;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
P2H A:363;
Valid;
none;
submit data
360.216 C13 H16 N O7 P2 c1ccc...
SO4 A:371;
Valid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DXJ 2.35 Å EC: 2.5.1.10 CRYSTAL STRUCTURE OF TRYPANOSOME CRUZI FARNESYL DIPHOSPHATE IN COMPLEX WITH [2-(N-PROPYLAMINO)ETHANE-1,1-DIYL]BISPHOSPHA ND MG2+ TRYPANOSOMA CRUZI GERANYL TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPL
Ref.: DESIGN, SYNTHESIS, CALORIMETRY, AND CRYSTALLOGRAPHI ANALYSIS OF 2-ALKYLAMINOETHYL-1,1-BISPHOSPHONATES A INHIBITORS OF TRYPANOSOMA CRUZI FARNESYL DIPHOSPHAT SYNTHASE. J.MED.CHEM. V. 55 6445 2012
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4DXJ ic50 = 38 nM 0M9 C5 H15 N O6 P2 CCCNCC(P(=....
2 3ICN - NI9 C7 H11 F N O7 P2 c1cc(c[n+]....
3 3ICK - IPR C5 H14 O7 P2 CC(C)CCO[P....
4 4DWB ic50 = 1.84 uM 0M7 C7 H19 N O6 P2 CCCCCNCC(P....
5 4DWG ic50 = 58 nM 0M8 C9 H23 N O6 P2 CCCCCCCNCC....
6 3ICM - P2H C13 H16 N O7 P2 c1ccc(cc1)....
7 3ICZ - PB6 C11 H18 N O6 P2 CC/C=C/c1c....
8 1YHL - RIS C7 H11 N O7 P2 c1cc(cnc1)....
9 3IBA - SO4 O4 S [O-]S(=O)(....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4K10 Kd = 119.5 nM NI9 C7 H11 F N O7 P2 c1cc(c[n+]....
2 4RXE ic50 = 230 nM 3YQ C7 H12 N2 O6 P2 Cc1cccnc1N....
3 2EWG - M0N C9 H12 N2 O7 P2 c1ccn2c(c1....
4 5AFX ic50 = 1.2 uM PVZ C14 H29 N2 O7 P2 CCCCCCCCCn....
5 3DYH - 721 C11 H20 N O7 P2 CCCCOc1ccc....
6 2I19 - 1BY C7 H12 N2 O6 P2 c1ccnc(c1)....
7 3EGT Ki = 32 nM 722 C14 H26 N O7 P2 CCCCCCCOc1....
8 3EFQ - 714 C15 H28 N O7 P2 CCCCCCCCOc....
9 4RXD ic50 = 300 nM RIS C7 H11 N O7 P2 c1cc(cnc1)....
10 4RXC ic50 ~ 33 uM HRX C8 H13 N O7 P2 c1cc(cnc1)....
11 3DYG - NI9 C7 H11 F N O7 P2 c1cc(c[n+]....
12 2P1C Ki = 21 nM GG3 C14 H25 N O7 P2 C[N@](CCCC....
13 4DXJ ic50 = 38 nM 0M9 C5 H15 N O6 P2 CCCNCC(P(=....
14 3ICN - NI9 C7 H11 F N O7 P2 c1cc(c[n+]....
15 3ICK - IPR C5 H14 O7 P2 CC(C)CCO[P....
16 4DWB ic50 = 1.84 uM 0M7 C7 H19 N O6 P2 CCCCCNCC(P....
17 4DWG ic50 = 58 nM 0M8 C9 H23 N O6 P2 CCCCCCCNCC....
18 3ICM - P2H C13 H16 N O7 P2 c1ccc(cc1)....
19 3ICZ - PB6 C11 H18 N O6 P2 CC/C=C/c1c....
20 1YHL - RIS C7 H11 N O7 P2 c1cc(cnc1)....
21 3IBA - SO4 O4 S [O-]S(=O)(....
50% Homology Family (60)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1ZW5 - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
2 1YV5 - RIS C7 H11 N O7 P2 c1cc(cnc1)....
3 4RXA ic50 = 1.8 uM 3F2 C32 H28 N6 O2 c1cc(cc(c1....
4 3N49 ic50 = 7 uM 3N4 C14 H10 O2 S c1ccc2c(c1....
5 5JV2 ic50 = 100 uM 6O3 C14 H13 N2 O3 P S Cc1ccc(cc1....
6 3N5J ic50 = 8 uM GO1 C11 H7 Cl2 N O4 c1c(cc(c2c....
7 2F9K - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
8 3N45 - PO4 O4 P [O-]P(=O)(....
9 4LPH ic50 = 4.5 uM YL3 C14 H14 N3 O3 P S Cc1ccc(cc1....
10 5JV1 ic50 = 0.86 uM YL6 C21 H18 Cl F N3 O3 P S Cc1ccc(cc1....
11 4LFV - YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
12 4LPG ic50 = 0.022 uM 1MV C14 H15 N3 O6 P2 S Cc1ccc(cc1....
13 2F94 - BFQ C9 H23 N O7 P2 CCCCC[N@](....
14 3N6K ic50 = 0.2 uM BFH C15 H11 N O4 c1ccc2c(c1....
15 5JV0 ic50 = 1.1 uM YL5 C21 H19 F N3 O3 P S Cc1ccc(cc1....
16 4H5E Kd = 0.86 uM YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
17 3N5H ic50 = 2 uM GO0 C11 H7 Cl2 N O4 c1cc(c2c(c....
18 4H5D Kd = 0.58 uM YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
19 2F8C - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
20 4P0W - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
21 3N46 - PO4 O4 P [O-]P(=O)(....
22 4P0X - 1WO C20 H26 O3 CC(C)C1=CC....
23 4H5C - PO4 O4 P [O-]P(=O)(....
24 5DGN ic50 = 1.2 uM 59Y C20 H13 N O2 c1ccc2c(c1....
25 4DEM ic50 = 28 nM YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
26 3N1V ic50 > 500 uM 3N1 C11 H9 Cl O2 S Cc1c2cc(cc....
27 2OPM - NI9 C7 H11 F N O7 P2 c1cc(c[n+]....
28 5JA0 Kd = 5.3 uM FPP C15 H28 O7 P2 CC(=CCC/C(....
29 1YQ7 - RIS C7 H11 N O7 P2 c1cc(cnc1)....
30 6B07 - C6M C10 H18 N O6 P2 CCC[N]1=C(....
31 6B04 - C6J C8 H14 N O6 P2 C[N]1=C(C=....
32 2Q58 - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
33 3LDW Ki = 10.7 nM ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
34 3PH7 - GRG C20 H36 O7 P2 CC(=CCC/C(....
35 5HN7 ic50 = 120 uM 04M C26 H35 N O7 S CCCCCCCCOc....
36 5HN9 ic50 = 50 uM 04W C24 H31 N O6 CCCCCCCCCC....
37 1UBY - DMA C5 H12 O7 P2 CC(=CCO[P@....
38 1UBX - FPP C15 H28 O7 P2 CC(=CCC/C(....
39 1UBW - GPP C10 H20 O7 P2 CC(=CCC/C(....
40 4K10 Kd = 119.5 nM NI9 C7 H11 F N O7 P2 c1cc(c[n+]....
41 4RXE ic50 = 230 nM 3YQ C7 H12 N2 O6 P2 Cc1cccnc1N....
42 2EWG - M0N C9 H12 N2 O7 P2 c1ccn2c(c1....
43 5AFX ic50 = 1.2 uM PVZ C14 H29 N2 O7 P2 CCCCCCCCCn....
44 3DYH - 721 C11 H20 N O7 P2 CCCCOc1ccc....
45 2I19 - 1BY C7 H12 N2 O6 P2 c1ccnc(c1)....
46 3EGT Ki = 32 nM 722 C14 H26 N O7 P2 CCCCCCCOc1....
47 3EFQ - 714 C15 H28 N O7 P2 CCCCCCCCOc....
48 4RXD ic50 = 300 nM RIS C7 H11 N O7 P2 c1cc(cnc1)....
49 4RXC ic50 ~ 33 uM HRX C8 H13 N O7 P2 c1cc(cnc1)....
50 3DYG - NI9 C7 H11 F N O7 P2 c1cc(c[n+]....
51 2P1C Ki = 21 nM GG3 C14 H25 N O7 P2 C[N@](CCCC....
52 4DXJ ic50 = 38 nM 0M9 C5 H15 N O6 P2 CCCNCC(P(=....
53 3ICN - NI9 C7 H11 F N O7 P2 c1cc(c[n+]....
54 3ICK - IPR C5 H14 O7 P2 CC(C)CCO[P....
55 4DWB ic50 = 1.84 uM 0M7 C7 H19 N O6 P2 CCCCCNCC(P....
56 4DWG ic50 = 58 nM 0M8 C9 H23 N O6 P2 CCCCCCCNCC....
57 3ICM - P2H C13 H16 N O7 P2 c1ccc(cc1)....
58 3ICZ - PB6 C11 H18 N O6 P2 CC/C=C/c1c....
59 1YHL - RIS C7 H11 N O7 P2 c1cc(cnc1)....
60 3IBA - SO4 O4 S [O-]S(=O)(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IPR; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 IPR 1 1
2 IS3 0.666667 0.918919
3 EIP 0.631579 0.864865
4 P23 0.542857 0.885714
5 DED 0.5 0.772727
6 P25 0.475 0.842105
7 IPE 0.475 0.820513
8 P22 0.457143 0.771429
9 BHI 0.454545 0.780488
10 43W 0.45 0.805556
11 0CH 0.45 0.74359
12 0CJ 0.44186 0.842105
13 0JX 0.439024 0.828571
14 0K2 0.428571 0.805556
15 DST 0.425 0.837838
16 0O3 0.418605 0.707317
17 DP6 0.416667 0.8
18 0CM 0.414634 0.777778
19 3E9 0.413793 0.829268
Ligand no: 2; Ligand: P2H; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 P2H 1 1
2 364 0.763636 1
3 NI9 0.518519 0.867925
Ligand no: 3; Ligand: SO4; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 SO4 1 1
2 THJ 0.555556 0.875
3 PSL 0.454545 0.88
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DXJ; Ligand: IPE; Similar sites found with APoc: 20
This union binding pocket(no: 1) in the query (biounit: 4dxj.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2AEL SAZ 1.65746
2 4OKZ 3E9 2.20994
3 1EM6 CP4 2.76243
4 4L1F COS 2.76243
5 4H03 LAR 3.59116
6 4B0T ADP 3.8674
7 4FE2 AIR 4.31373
8 4YSW NAI 4.69613
9 4YSW FAD 4.69613
10 2HUI GLV 5.52486
11 2AMV BIN 6.90608
12 6HOY TSN 8.60927
13 6HOY AR6 8.60927
14 2Z7I 742 10.5882
15 2J1P GRG 23.2082
16 3WJO IPE 29.9703
17 3KRO PPV 31.8644
18 3KRO DST 31.8644
19 3KRO IPE 31.8644
20 2O1O RIS 41.1602
Pocket No.: 2; Query (leader) PDB : 4DXJ; Ligand: IPE; Similar sites found with APoc: 164
This union binding pocket(no: 2) in the query (biounit: 4dxj.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 2IYG FMN None
3 3B6C SDN None
4 4WG0 CHD None
5 4IBF 1D5 None
6 4I67 G G G RPC None
7 1RNT 2GP None
8 1I0B PEL 0.903614
9 6FTB M0E 0.952381
10 6DAW ARG 1.16959
11 5K52 OCD 1.50943
12 3V1V GST 1.61663
13 1TV5 N8E 1.65746
14 1GNI OLA 1.65746
15 5OM2 DXT 1.65746
16 4XNV BUR 1.9337
17 5IUY BOG 1.9337
18 2X0K PPV 2.07101
19 2O1V ADP 2.20994
20 4ZZE GLC GLC GLC 2.20994
21 5XJD 87L 2.27273
22 4DE3 DN8 2.28137
23 3W54 RNB 2.43161
24 5OSW DIU 2.48619
25 1NHZ 486 2.5
26 2OG2 MLI 2.50696
27 2XN5 FUN 2.57143
28 2OZ5 7XY 2.7027
29 5GUE GGS 2.71903
30 1M2Z BOG 2.72374
31 3E70 GDP 2.7439
32 5UV1 0FV 2.76243
33 3GFZ FMN 2.76243
34 3SP6 IL2 2.80702
35 5EY0 GTP 2.91971
36 4DOO DAO 2.92683
37 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.92887
38 1RZM PEP 2.95858
39 5OLK DTP 3.03867
40 5DXG EST 3.06513
41 5DX3 EST 3.06513
42 4MGA 27L 3.13725
43 4MG8 27J 3.13725
44 4MG9 27K 3.13725
45 4TUZ 36J 3.13725
46 2BJ4 OHT 3.1746
47 4TV1 36M 3.18725
48 5DZ2 212 3.25444
49 1J78 OLA 3.31492
50 4ORM FMN 3.31492
51 4ORM ORO 3.31492
52 4ORM 2V6 3.31492
53 3V78 ET 3.36538
54 1NF8 BOG 3.38164
55 3EYK EYK 3.40557
56 1VHZ APR 3.53535
57 4OIT MAN 3.53982
58 3K4Q IHS 3.59116
59 3P5P A3C 3.59116
60 2BYC FMN 3.64964
61 4V2O CLQ 3.65854
62 2QCX PF1 3.80228
63 2BCG GER 3.8674
64 3KYQ DPV 3.8674
65 5LX9 OLB 3.87324
66 1OW4 2AN 3.87597
67 5UC9 MYR 3.9823
68 1ODZ MAN BMA 4.14365
69 5CKS GAL 4.2735
70 2BHW NEX 4.31034
71 5TVI O8N 4.34783
72 2ZBL BMA 4.41989
73 5E70 RCD 4.41989
74 6C1R EFD 4.41989
75 4R5Z PMP 4.41989
76 4KWD JF2 4.4586
77 5XJ7 87O 4.47761
78 3KMZ EQO 4.51128
79 5Y02 MXN 4.6729
80 3SDV 911 4.69613
81 3NB0 G6P 4.69613
82 4YUS FMN 4.69613
83 5BRP PNG 4.69613
84 2YLD CMO 4.72441
85 3TDC 0EU 4.97238
86 2WOR 2AN 5
87 2AF6 BRU 5.03876
88 5WL1 D3D 5.05051
89 5WL1 CUY 5.05051
90 5U98 1KX 5.05051
91 2QJY UQ2 5.20446
92 1R6N 434 5.21327
93 6BVM EBV 5.24862
94 6BVK EAV 5.24862
95 1XVB 3BR 5.29412
96 2Z6C FMN 5.42636
97 5TWO 7MV 5.51471
98 2RH1 CLR 5.52486
99 2PRG BRL 5.53506
100 1X0P FAD 5.59441
101 5V3Y 5V8 5.59441
102 1YYE 196 5.59701
103 1HBK MYR 5.61798
104 3KIF GDL 5.66038
105 4W4S B29 5.66667
106 5AZC PGT 5.66667
107 5MZI FYK 5.80111
108 6CIB ADP 5.80111
109 4V1F BQ1 5.81395
110 4WGF HX2 5.85366
111 4J26 EST 6.25
112 4J24 EST 6.25
113 4OAS 2SW 6.25
114 1NRL SRL 6.32911
115 3G58 988 6.35359
116 5W7B MYR 7.0922
117 4V1T ADP 7.18232
118 1RDS GPC 7.61905
119 5FPN KYD 8.01105
120 1Y79 GLY ASP 8.01105
121 4RHP PEF 8.08511
122 5DJT FMN 8.19672
123 4P83 U5P 8.24176
124 1RGE 2GP 8.33333
125 3RMK BML 8.43373
126 2HZL PYR 8.56354
127 1ZNY GDP 8.69565
128 2ZCQ B65 8.87372
129 4N2Z CTR 9.16667
130 5ICK FEZ 9.17031
131 4F4S EFO 9.21053
132 5LWY OLB 9.2437
133 4O08 PO6 9.34579
134 5MBC FMN 9.34844
135 2C5S AMP 9.39227
136 3TL1 JRO 9.43396
137 5OCA 9QZ 9.52381
138 5B0I BOG 9.91254
139 3G08 FEE 10.101
140 3DGY 2GP 10.3093
141 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 10.4348
142 1RTW MP5 10.4545
143 3KP6 SAL 10.596
144 5M36 9SZ 10.917
145 2HFN FMN 11.1111
146 1DKF BMS 11.1588
147 6BR8 6OU 11.5079
148 6BR8 PGV 11.5079
149 4OGQ 1O2 11.7647
150 4OGQ SQD 11.7647
151 4OGQ UMQ 11.7647
152 4OGQ 7PH 11.7647
153 1DTL BEP 11.8012
154 1YRX FMN 12.3967
155 2UW1 GVM 12.7219
156 4UCC ZKW 12.8755
157 4OAR 2S0 13.5659
158 1ID0 ANP 13.8158
159 2Y69 CHD 14.2857
160 4RYV ZEA 14.8387
161 3KPE TM3 17.6471
162 4RLT FSE 18.9873
163 5Z84 CHD 21.7391
164 3HUJ AGH 25.8373
Pocket No.: 3; Query (leader) PDB : 4DXJ; Ligand: 0M9; Similar sites found with APoc: 255
This union binding pocket(no: 3) in the query (biounit: 4dxj.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 4WG0 CHD None
3 5G3N X28 None
4 5MWE TCE None
5 1I0B PEL 0.903614
6 4GU5 FAD 1.10497
7 3OV6 MK0 1.38122
8 4UDB CV7 1.47059
9 5K52 OCD 1.50943
10 2FV5 541 1.53257
11 1LBT T80 1.57729
12 3V1V GST 1.61663
13 1GNI OLA 1.65746
14 4EI7 GDP 1.65746
15 3GF4 U5P 1.65746
16 3GF4 FAD 1.65746
17 2PQ9 GG9 1.65746
18 4GBD MCF 1.65746
19 1OC7 MA3 1.65746
20 2R2N PMP 1.65746
21 2AEL SAZ 1.65746
22 1GCK ASP PLP 1.9337
23 1P1M MET 1.9337
24 4XNV BUR 1.9337
25 4X7R 3YW 1.9337
26 4X7R UDP 1.9337
27 1EWF PC1 1.9337
28 2ZRU FMN 1.9337
29 5MWY YNU 1.96721
30 5L7G 6QE 1.96721
31 4OKZ 3E9 2.20994
32 5G61 FNY 2.20994
33 5XJD 87L 2.27273
34 3RL3 5GP 2.36486
35 5Y79 3PG 2.43161
36 4PGK Y69 2.45902
37 5IKH 6BW 2.48619
38 2HU5 GLY PHE 2.48619
39 1FCH TYR GLN SER LYS LEU 2.48619
40 5ZKC 3C0 2.48619
41 3LN0 52B 2.48619
42 2VPQ ANP 2.48619
43 3VPD ANP 2.4911
44 5G5W R8C 2.5
45 1NHZ 486 2.5
46 4OMJ 2TX 2.51799
47 3V66 D3A 2.64706
48 4LSJ LSJ 2.71318
49 5GUE GGS 2.71903
50 1M2Z DEX 2.72374
51 3BQD DAY 2.7451
52 4P6X HCY 2.7451
53 1EM6 CP4 2.76243
54 5AM1 I5T 2.76243
55 4Z87 GDP 2.76243
56 4NKW PLO 2.76243
57 3EBL GA4 2.76243
58 2YW2 ATP 2.76243
59 1BUC CAA 2.76243
60 4P6W MOF 2.77778
61 5NI5 8YB 2.77778
62 1KPG 16A 2.78746
63 4E2J MOF 2.8
64 3GN8 DEX 2.81124
65 5UFS 1TA 2.82258
66 3GWT 066 2.83286
67 2E2R 2OH 2.86885
68 5W7R 9Z7 3.0303
69 1N20 3AG 3.03867
70 2HHP FLC 3.03867
71 3B9Z CO2 3.03867
72 4ZBR DIF 3.03867
73 4ZBR NPS 3.03867
74 5DXE EST 3.06513
75 5DX3 EST 3.06513
76 5WGQ EST 3.06513
77 5DXG EST 3.06513
78 5WGD EST 3.06513
79 5NTW 98N 3.11284
80 4MGB XDH 3.13725
81 4MGD 27N 3.13725
82 2E3N 6CM 3.13725
83 4MG9 27K 3.13725
84 4RC8 STE 3.15315
85 2BJ4 OHT 3.1746
86 5AAV GW5 3.1746
87 3UUD EST 3.18725
88 2QE4 JJ3 3.22581
89 6B3A SAM 3.31492
90 4RPL FAD 3.31492
91 4RPL 3UC 3.31492
92 5HCV 60R 3.50195
93 2A3I C0R 3.55731
94 1YKD CMP 3.59116
95 3P5P A3C 3.59116
96 6CGN DA 3.59116
97 5EHR 5OD 3.59116
98 4LA7 A1O 3.62694
99 3JRS A8S 3.84615
100 3EI9 PL6 3.8674
101 5LX9 OLB 3.87324
102 3NMV PYV 3.93258
103 6BYM HC3 3.94089
104 5UC9 MYR 3.9823
105 3ZS7 ATP 4
106 4F0B GDS 4.01786
107 5UQK U2F 4.14365
108 2ZYJ PGU 4.14365
109 4PXQ UAP SGN IDS SGN IDS SGN 4.14365
110 5WIU AQD 4.2654
111 5CKS GAL 4.2735
112 5JO1 6LM 4.32432
113 3E2M E2M 4.32432
114 5K7H IVC 4.329
115 3WCA FPS 4.41989
116 1GDE GLU PLP 4.41989
117 4KWD JF2 4.4586
118 3KMZ EQO 4.51128
119 4A62 ANP 4.6875
120 3SDV 911 4.69613
121 3ETG GWD 4.69613
122 4X6F 3XU 4.7619
123 4J7Q B7N 4.8048
124 3RET SAL 4.9505
125 3RET PYR 4.9505
126 5KD8 TNR 4.97238
127 6B0K G4S 9RN G4S 9RN G4S 4.97238
128 3MBG FAD 5.03597
129 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 5.10204
130 2R5E QLP 5.12821
131 2R5C C6P 5.12821
132 5TIV A3P 5.13834
133 3B50 SLB 5.16129
134 4BNU 9KQ 5.20446
135 1R6N 434 5.21327
136 5K7K 6RJ 5.24862
137 2YOO K2B 5.24862
138 5CX6 CDP 5.24862
139 3V49 PK0 5.26316
140 5K53 STE 5.34351
141 4RDZ MYR 5.37975
142 2AX9 BHM 5.46875
143 5UR6 8KM 5.52486
144 4WVO 3UZ 5.52486
145 2HOX P1T 5.52486
146 2RH1 CAU 5.52486
147 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 5.52764
148 4WKI 3PW 5.53191
149 1HBK COA 5.61798
150 4W4S B29 5.66667
151 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 5.71429
152 2I0G I0G 5.83658
153 1OFU GDP 5.88235
154 4YKG FAD 6.07735
155 5L92 C0R 6.07735
156 2YJD YJD 6.25
157 1YUC EPH 6.27451
158 5N7O 69Y 6.33484
159 5C2H 4XU 6.35359
160 5N5U 7N8 6.36943
161 3Q2H QHF 6.39731
162 2Z77 HE7 6.47482
163 3T6E MQ9 6.58915
164 2OBD 2OB 6.62983
165 2OBD PCW 6.62983
166 2A1L PCW 6.66667
167 2AMV BIN 6.90608
168 2J4D FAD 6.90608
169 3WQM B29 6.97674
170 5W7B MYR 7.0922
171 3U5S FAD 7.14286
172 4V1T ADP 7.18232
173 3F5K CE5 7.18232
174 1LC8 33P 7.18232
175 4XRZ SI6 7.18232
176 4ZB6 GDS 7.62332
177 4DRJ RAP 7.63889
178 4ZB8 GDS 7.65766
179 3LLI FAD 7.66284
180 1WDK N8E 8.01105
181 4RHP PEF 8.08511
182 4XT8 TMQ 8.13953
183 4A2A ATP 8.28729
184 1FL2 FAD 8.3871
185 1T27 PCW 8.48709
186 6HOY TSN 8.60927
187 1OQC FAD 8.8
188 3TKY SAH 8.83978
189 2ZCQ B65 8.87372
190 1BWO LPC 8.88889
191 2HKJ RDC 9.11602
192 4N2Z CTR 9.16667
193 3L9R L9Q 9.18367
194 3L9R L9R 9.18367
195 4F7E 0SH 9.18367
196 5LWY OLA 9.2437
197 3TL1 JRO 9.43396
198 5XK9 GST 9.48276
199 5OCA 9QZ 9.52381
200 5B0I BOG 9.91254
201 5C9J STE 9.96441
202 4XIZ LPP 10
203 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 10
204 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 10
205 3G08 FEE 10.101
206 3RUG DB6 10.101
207 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 10.101
208 1DQE BOM 10.219
209 2Q4X HMH 10.4072
210 2Z7I 742 10.5882
211 2BVL GLC 10.7735
212 2BVL UDP 10.7735
213 3GZ9 D32 10.7807
214 5M37 9SZ 10.8696
215 5M36 9SZ 10.917
216 3R35 4CO 11.2583
217 3H0A D30 11.4035
218 4OGQ 3WM 11.7647
219 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 12
220 3QUZ QUV 12.4402
221 3SCM LGN 12.5604
222 4RKK GLC GLC GLC GLC GLC GLC 12.6506
223 4ELG 52I 12.6506
224 4ELG 52J 12.6506
225 2UW1 GVM 12.7219
226 5A4W QCT 12.7358
227 2ALG HP6 13.0435
228 2ALG DAO 13.0435
229 4DRI RAP 13.1944
230 3IPQ 965 13.2597
231 1SR7 MOF 13.5135
232 4OAR 2S0 13.5659
233 2Y69 CHD 14.2857
234 1POC GEL 14.9254
235 1YOK P6L 16.7969
236 2VL8 UDP 16.8508
237 2VL8 CTS 16.8508
238 1ZDU P3A 17.551
239 2IBZ UQ6 18.1818
240 4RLT FSE 18.9873
241 5ZCO CHD 21.7391
242 5W97 CHD 21.7391
243 5ZCO TGL 21.7391
244 5ZCO PEK 21.7391
245 5Z84 PEK 21.7391
246 2DYR PEK 21.7391
247 5Z84 CHD 21.7391
248 3HUJ AGH 25.8373
249 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 25.8621
250 2ZSH GA3 26.3636
251 2ZFZ ARG 30.3797
252 3KRO IPE 31.8644
253 3KRO DST 31.8644
254 3KRO PPV 31.8644
255 2O1O RIS 41.1602
Pocket No.: 4; Query (leader) PDB : 4DXJ; Ligand: 0M9; Similar sites found with APoc: 128
This union binding pocket(no: 4) in the query (biounit: 4dxj.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 2IYG FMN None
2 3B6C SDN None
3 4IBF 1D5 None
4 1RNT 2GP None
5 6FTB M0E 0.952381
6 6H8S FSZ 1.3289
7 2Z6D FMN 1.53846
8 1TV5 N8E 1.65746
9 5IUY BOG 1.9337
10 2FN8 RIP 1.9802
11 2O1V ADP 2.20994
12 4ZZE GLC GLC GLC 2.20994
13 4DE3 DN8 2.28137
14 3W54 RNB 2.43161
15 5OSW DIU 2.48619
16 2OG2 MLI 2.50696
17 2P9H IPT 2.60223
18 2OZ5 7XY 2.7027
19 1M2Z BOG 2.72374
20 3E70 GDP 2.7439
21 5DKK FMN 2.75862
22 5UV1 0FV 2.76243
23 3GFZ FMN 2.76243
24 3SP6 IL2 2.80702
25 5EY0 GTP 2.91971
26 4DOO DAO 2.92683
27 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.92887
28 5HYR EST 3.10078
29 4TUZ 36J 3.13725
30 4MGA 27L 3.13725
31 4TV1 36M 3.18725
32 5DZ2 212 3.25444
33 4ORM ORO 3.31492
34 4ORM FMN 3.31492
35 4ORM 2V6 3.31492
36 1J78 OLA 3.31492
37 3V78 ET 3.36538
38 1NF8 BOG 3.38164
39 3EYK EYK 3.40557
40 1VHZ APR 3.53535
41 4IA6 EIC 3.59116
42 5LD8 6U5 3.59116
43 2BYC FMN 3.64964
44 4V2O CLQ 3.65854
45 2HFK E4H 3.76176
46 2QCX PF1 3.80228
47 2BCG GER 3.8674
48 3KYQ DPV 3.8674
49 6CB2 OLC 4.09556
50 4P3H 25G 4.14508
51 1GXO ADA ADA ADA 4.21687
52 2IOY RIP 4.24028
53 2BHW NEX 4.31034
54 5TVI O8N 4.34783
55 6C1R EFD 4.41989
56 5XJ7 87O 4.47761
57 5Y02 MXN 4.6729
58 4LOC OXM 4.69613
59 3ANY 2A3 4.94297
60 3TDC 0EU 4.97238
61 2WOR 2AN 5
62 5WL1 D3D 5.05051
63 5WL1 CUY 5.05051
64 5U98 1KX 5.05051
65 2QJY UQ2 5.20446
66 1XVB 3BR 5.29412
67 1RJW ETF 5.30973
68 2Z6C FMN 5.42636
69 5TWO 7MV 5.51471
70 2RH1 CLR 5.52486
71 2PRG BRL 5.53506
72 5V4R MGT 5.55556
73 1X0P FAD 5.59441
74 5V3Y 5V8 5.59441
75 1HBK MYR 5.61798
76 5AZC PGT 5.66667
77 5MZI FYK 5.80111
78 4V1F BQ1 5.81395
79 4WGF HX2 5.85366
80 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 6.12245
81 4J26 EST 6.25
82 4J24 EST 6.25
83 4OAS 2SW 6.25
84 1NRL SRL 6.32911
85 3G58 988 6.35359
86 5C1M OLC 6.4
87 4WUJ FMN 6.80272
88 1XMY ROL 6.90608
89 1XM4 PIL 6.90608
90 1XMU ROF 6.90608
91 1T0S BML 6.97674
92 1CZA ADP 7.18232
93 1RDS GPC 7.61905
94 5FPN KYD 8.01105
95 4P83 U5P 8.24176
96 1RGE 2GP 8.33333
97 3RMK BML 8.43373
98 2HZL PYR 8.56354
99 1ZNY GDP 8.69565
100 5VRH OLB 8.83978
101 4F4S EFO 9.21053
102 5LWY OLB 9.2437
103 4O08 PO6 9.34579
104 5MBC FMN 9.34844
105 2CFC KPC 9.6
106 5C9J DAO 9.96441
107 3DGY 2GP 10.3093
108 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 10.4348
109 1RTW MP5 10.4545
110 3KP6 SAL 10.596
111 2HFN FMN 11.1111
112 1DKF BMS 11.1588
113 6BR8 6OU 11.5079
114 6BR8 PGV 11.5079
115 4OGQ 1O2 11.7647
116 4OGQ SQD 11.7647
117 4OGQ UMQ 11.7647
118 4OGQ 7PH 11.7647
119 1DTL BEP 11.8012
120 1YRX FMN 12.3967
121 4UCC ZKW 12.8755
122 3ZQE DXC 13.7705
123 1ID0 ANP 13.8158
124 4RYV ZEA 14.8387
125 2CB8 MYA 14.9425
126 3KPE TM3 17.6471
127 2J1P GRG 23.2082
128 3WJO IPE 29.9703
Pocket No.: 5; Query (leader) PDB : 4DXJ; Ligand: IPE; Similar sites found with APoc: 8
This union binding pocket(no: 5) in the query (biounit: 4dxj.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1T0A FPP 1.88679
2 4YZC STU 2.20994
3 3C3D FO1 2.2508
4 2HXT EHM 2.48619
5 1K7L 544 2.77778
6 4H03 ATP 3.59116
7 4O4Z N2O 7.14286
8 4Q0A 4OA 18.543
Pocket No.: 6; Query (leader) PDB : 4DXJ; Ligand: IPE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4dxj.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4DXJ; Ligand: 0M9; Similar sites found with APoc: 19
This union binding pocket(no: 7) in the query (biounit: 4dxj.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2R2N KYN 1.65746
2 3S0E EOL 2.52101
3 5ICE 2H4 2.55682
4 2C6Q NDP 2.5641
5 2JFZ 003 2.7451
6 2JFZ DGL 2.7451
7 3CEV ARG 3.67893
8 1Q7E MET 4.14365
9 4QO5 NAG 4.14365
10 1H0A I3P 5.06329
11 3ET3 ET1 5.13699
12 3G9E RO7 5.53506
13 5NM7 GLY 6.39098
14 3OKI OKI 9.01288
15 4OIV XX9 9.29204
16 1CHM CMS 9.39227
17 1FM9 570 10.9244
18 4M8E 29V 11.2554
19 5EW9 5VC 11.4391
Pocket No.: 8; Query (leader) PDB : 4DXJ; Ligand: 0M9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4dxj.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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