Receptor
PDB id Resolution Class Description Source Keywords
2V2H 1.18 Å EC: 5.3.1.1 THE A178L MUTATION IN THE C-TERMINAL HINGE OF THE FLEXIBLE LOOP-6 OF TRIOSEPHOSPHATE ISOMERASE (TIM) INDUCES A MORE C LOSED CONFORMATION OF THIS HINGE REGION IN DIMERIC AND MO NOMERIC TIM TRYPANOSOMA BRUCEI BRUCEI GLUCONEOGENESIS LIPID SYNTHESIS 2-PHOSPHO GLYCOLATE GLYCOLYSIS ENGINEERING PENTOSE SHUNT POINT MUTATION TIM 2PG A178L LOOP6 HINGE LOOP-6 ENZYME FATTY ACID BIOSYNTHESIS TRIOSEPHOSPHATE ISOMERASE ISOMERASE GLYCOSOME MONOMERIC TIM-BARREL
Ref.: STRUCTURAL STUDIES SHOW THAT THE A178L MUTATION IN THE C-TERMINAL HINGE OF THE CATALYTIC LOOP-6 OF TRIOSEPHOSPHATE ISOMERASE (TIM) INDUCES A CLOSED-LIKE CONFORMATION IN DIMERIC AND MONOMERIC TIM. ACTA CRYSTALLOGR.,SECT.D V. 64 178 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1252;
B:1252;
C:1252;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
PGA A:1251;
B:1251;
C:1251;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 0.17 mM
156.031 C2 H5 O6 P C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TRD 2.5 Å EC: 5.3.1.1 THE INFLUENCE OF CRYSTAL PACKING ON CRYSTALLOGRAPHIC BINDING A NEW CRYSTAL FORM OF TRYPANOSOMAL TIM TRYPANOSOMA BRUCEI BRUCEI INTRAMOLECULAR OXIDOREDUCTASE
Ref.: STRUCTURES OF THE "OPEN" AND "CLOSED" STATE OF TRYP TRIOSEPHOSPHATE ISOMERASE, AS OBSERVED IN A NEW CRY FORM: IMPLICATIONS FOR THE REACTION MECHANISM. PROTEINS V. 16 311 1993
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1IIH Ki = 1.3 mM 3PG C3 H7 O7 P C([C@H](C(....
2 2X1T - RES C4 H10 N O8 P C([C@H]([C....
3 5I3K Ki = 12 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 2VEL - PGA C2 H5 O6 P C(C(=O)O)O....
5 5I3I Ki = 2.6 mM PGA C2 H5 O6 P C(C(=O)O)O....
6 2V2C Ki = 0.39 mM PGA C2 H5 O6 P C(C(=O)O)O....
7 2VEN - CIT C6 H8 O7 C(C(=O)O)C....
8 5I3H Ki = 120 uM PGA C2 H5 O6 P C(C(=O)O)O....
9 2X1S - X1S C3 H6 O5 S C(CS(=O)(=....
10 1KV5 Ki = 60 uM PGA C2 H5 O6 P C(C(=O)O)O....
11 4TIM Ki = 6.9 mM 2PG C3 H7 O7 P C([C@H](C(....
12 1TTJ - PGH C2 H6 N O6 P C(C(=O)NO)....
13 6TIM Ki = 0.61 mM G3P C3 H9 O6 P C([C@H](CO....
14 1TRD Ki = 4 uM PGH C2 H6 N O6 P C(C(=O)NO)....
15 2VEK - CIT C6 H8 O7 C(C(=O)O)C....
16 2V2H Ki = 0.17 mM PGA C2 H5 O6 P C(C(=O)O)O....
17 2J27 Ki = 0.3 mM PGA C2 H5 O6 P C(C(=O)O)O....
18 4PC8 - GOA C2 H4 O3 C(C(=O)O)O
19 2X1R - X1R C6 H12 O4 S CCCS(=O)(=....
20 2X2G - 3PG C3 H7 O7 P C([C@H](C(....
21 1TTI - PGA C2 H5 O6 P C(C(=O)O)O....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1IIH Ki = 1.3 mM 3PG C3 H7 O7 P C([C@H](C(....
2 2X1T - RES C4 H10 N O8 P C([C@H]([C....
3 5I3K Ki = 12 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 2VEL - PGA C2 H5 O6 P C(C(=O)O)O....
5 5I3I Ki = 2.6 mM PGA C2 H5 O6 P C(C(=O)O)O....
6 2V2C Ki = 0.39 mM PGA C2 H5 O6 P C(C(=O)O)O....
7 2VEN - CIT C6 H8 O7 C(C(=O)O)C....
8 5I3H Ki = 120 uM PGA C2 H5 O6 P C(C(=O)O)O....
9 2X1S - X1S C3 H6 O5 S C(CS(=O)(=....
10 1KV5 Ki = 60 uM PGA C2 H5 O6 P C(C(=O)O)O....
11 4TIM Ki = 6.9 mM 2PG C3 H7 O7 P C([C@H](C(....
12 1TTJ - PGH C2 H6 N O6 P C(C(=O)NO)....
13 6TIM Ki = 0.61 mM G3P C3 H9 O6 P C([C@H](CO....
14 1TRD Ki = 4 uM PGH C2 H6 N O6 P C(C(=O)NO)....
15 2VEK - CIT C6 H8 O7 C(C(=O)O)C....
16 2V2H Ki = 0.17 mM PGA C2 H5 O6 P C(C(=O)O)O....
17 2J27 Ki = 0.3 mM PGA C2 H5 O6 P C(C(=O)O)O....
18 4PC8 - GOA C2 H4 O3 C(C(=O)O)O
19 2X1R - X1R C6 H12 O4 S CCCS(=O)(=....
20 2X2G - 3PG C3 H7 O7 P C([C@H](C(....
21 1TTI - PGA C2 H5 O6 P C(C(=O)O)O....
22 1SUX - BTS C10 H11 N O3 S3 c1ccc2c(c1....
23 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
24 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
25 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
26 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
27 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
28 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
29 1IF2 - 129 C3 H8 N O5 P C(CP(=O)(O....
50% Homology Family (62)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1IIH Ki = 1.3 mM 3PG C3 H7 O7 P C([C@H](C(....
2 2X1T - RES C4 H10 N O8 P C([C@H]([C....
3 5I3K Ki = 12 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 2VEL - PGA C2 H5 O6 P C(C(=O)O)O....
5 5I3I Ki = 2.6 mM PGA C2 H5 O6 P C(C(=O)O)O....
6 2V2C Ki = 0.39 mM PGA C2 H5 O6 P C(C(=O)O)O....
7 2VEN - CIT C6 H8 O7 C(C(=O)O)C....
8 5I3H Ki = 120 uM PGA C2 H5 O6 P C(C(=O)O)O....
9 2X1S - X1S C3 H6 O5 S C(CS(=O)(=....
10 1KV5 Ki = 60 uM PGA C2 H5 O6 P C(C(=O)O)O....
11 4TIM Ki = 6.9 mM 2PG C3 H7 O7 P C([C@H](C(....
12 1TTJ - PGH C2 H6 N O6 P C(C(=O)NO)....
13 6TIM Ki = 0.61 mM G3P C3 H9 O6 P C([C@H](CO....
14 1TRD Ki = 4 uM PGH C2 H6 N O6 P C(C(=O)NO)....
15 2VEK - CIT C6 H8 O7 C(C(=O)O)C....
16 2V2H Ki = 0.17 mM PGA C2 H5 O6 P C(C(=O)O)O....
17 2J27 Ki = 0.3 mM PGA C2 H5 O6 P C(C(=O)O)O....
18 4PC8 - GOA C2 H4 O3 C(C(=O)O)O
19 2X1R - X1R C6 H12 O4 S CCCS(=O)(=....
20 2X2G - 3PG C3 H7 O7 P C([C@H](C(....
21 1TTI - PGA C2 H5 O6 P C(C(=O)O)O....
22 1NF0 - 13P C3 H7 O6 P C(C(=O)COP....
23 7TIM - PGH C2 H6 N O6 P C(C(=O)NO)....
24 2YPI Ki = 15 uM PGA C2 H5 O6 P C(C(=O)O)O....
25 1NEY - 13P C3 H7 O6 P C(C(=O)COP....
26 2BTM - PGA C2 H5 O6 P C(C(=O)O)O....
27 5EYW - PGA C2 H5 O6 P C(C(=O)O)O....
28 4YMZ - 13P C3 H7 O6 P C(C(=O)COP....
29 3UWV - 2PG C3 H7 O7 P C([C@H](C(....
30 3UWW - 3PG C3 H7 O7 P C([C@H](C(....
31 3UWZ - G2H C3 H9 O6 P C(C(CO)OP(....
32 3M9Y - CIT C6 H8 O7 C(C(=O)O)C....
33 3UWU - G3P C3 H9 O6 P C([C@H](CO....
34 1LYX Ki = 0.029 mM PGA C2 H5 O6 P C(C(=O)O)O....
35 1O5X - 3PY C3 H4 O4 C(C(=O)C(=....
36 2VFH - 3PG C3 H7 O7 P C([C@H](C(....
37 1M7O - 3PG C3 H7 O7 P C([C@H](C(....
38 2VFE - 3PG C3 H7 O7 P C([C@H](C(....
39 2VFI Ki = 1.9 mM 3PG C3 H7 O7 P C([C@H](C(....
40 1M7P - G3H C3 H7 O6 P C([C@H](C=....
41 3PVF - PGA C2 H5 O6 P C(C(=O)O)O....
42 2VFG - 3PG C3 H7 O7 P C([C@H](C(....
43 3TAO Kd = 7.28 uM PGH C2 H6 N O6 P C(C(=O)NO)....
44 1SUX - BTS C10 H11 N O3 S3 c1ccc2c(c1....
45 1TPW Ki = 0.5 mM PGH C2 H6 N O6 P C(C(=O)NO)....
46 1SW3 - PGA C2 H5 O6 P C(C(=O)O)O....
47 1TPB - PGH C2 H6 N O6 P C(C(=O)NO)....
48 1SW0 - PGA C2 H5 O6 P C(C(=O)O)O....
49 1TPH - PGH C2 H6 N O6 P C(C(=O)NO)....
50 1TPU - PGH C2 H6 N O6 P C(C(=O)NO)....
51 1TPV - PGH C2 H6 N O6 P C(C(=O)NO)....
52 1SW7 - PGA C2 H5 O6 P C(C(=O)O)O....
53 1TPC - PGH C2 H6 N O6 P C(C(=O)NO)....
54 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
55 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
56 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
57 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
58 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
59 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
60 1IF2 - 129 C3 H8 N O5 P C(CP(=O)(O....
61 4BI6 Kd = 113.3 uM PGA C2 H5 O6 P C(C(=O)O)O....
62 4BI7 Kd = 26.4 uM PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PGA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PGA 1 1
2 HPV 0.555556 0.903226
3 13P 0.5 0.818182
4 PGH 0.482759 0.651163
5 3PG 0.433333 0.90625
6 3PP 0.423077 0.866667
7 EFS 0.416667 0.741935
8 PAE 0.416667 0.806452
9 SEP 0.40625 0.710526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TRD; Ligand: PGH; Similar sites found: 407
This union binding pocket(no: 1) in the query (biounit: 1trd.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3S9K CIT 0.0000198 0.61094 None
2 1UO4 PIH 0.0001211 0.52852 None
3 1UO5 PIH 0.0004194 0.51364 None
4 2ALG DAO 0.00006734 0.48826 None
5 3QDY A2G GAL 0.000817 0.46648 None
6 3QDT A2G GAL 0.0009048 0.46441 None
7 3QDW NDG 0.0006242 0.46327 None
8 1QKQ MAN 0.001483 0.4573 None
9 3QDY CBS 0.000874 0.45671 None
10 1PTR PRB 0.002476 0.43644 None
11 3QDW A2G 0.006297 0.43261 None
12 3SJ0 DXC 0.004886 0.4232 None
13 2E1A MSE 0.003156 0.40772 None
14 1NML CIT 0.002203 0.41933 1.2
15 3U4C NDP 0.007917 0.40608 1.2
16 3RK0 AMP 0.0009649 0.41678 1.26582
17 4PO2 ASN ARG LEU LEU LEU THR GLY 0.001369 0.42648 1.2766
18 3OVR 5SP 0.0004976 0.40739 1.31579
19 1V2X SAM 0.0002408 0.40206 1.54639
20 2VDJ HSE 0.00009796 0.50945 1.6
21 1B8U OAA 0.00007099 0.49221 1.6
22 1B8U NAD 0.00008972 0.46972 1.6
23 1P9P SAH 0.001163 0.4292 1.6
24 3VKC FPQ 0.0002231 0.42345 1.6
25 1PR9 NAP 0.003606 0.42488 1.63934
26 1A69 FMB 0.03303 0.40635 1.68067
27 2YD6 FLC 0.00043 0.5226 1.88679
28 2X2T GAL NGA 0.003054 0.44794 1.96078
29 4EWN 0VR 0.00005957 0.48241 2
30 3B0P FMN 0.0001652 0.46024 2
31 4JWX 1N4 0.0005763 0.44271 2
32 1T8U UAP SGN IDS SGN 0.002552 0.4368 2
33 2XRH NIO 0.003274 0.431 2
34 1T8U A3P 0.001132 0.42576 2
35 4N02 FNR 0.007958 0.42095 2
36 4HZO COA 0.003527 0.41112 2
37 3NNF AKG 0.01126 0.40111 2
38 4LSJ LSJ 0.005979 0.40017 2
39 2OFE NAG 0.003314 0.42407 2.11268
40 2OFD NGA 0.006884 0.41035 2.11268
41 1FW1 GSH 0.0009079 0.40974 2.31481
42 2ZWS PLM 0.001756 0.48033 2.4
43 1GPJ CIT 0.0003008 0.46902 2.4
44 4C2G ALA ALA ALA ALA 0.0001256 0.46205 2.4
45 4USQ FAD 0.0004809 0.46158 2.4
46 2BO4 FLC 0.0009663 0.45476 2.4
47 4B16 NAG 0.005739 0.44309 2.4
48 4CIB 7UZ 0.001389 0.43363 2.4
49 2XK9 XK9 0.0038 0.42517 2.4
50 1GJW GLC 0.004601 0.42437 2.4
51 2ZJ3 G6P 0.001622 0.41985 2.4
52 2DWU DGL 0.002655 0.41064 2.4
53 3UH0 TSB 0.004183 0.40954 2.4
54 3C1O NAP 0.004643 0.40941 2.4
55 1WDA BAG 0.003361 0.40666 2.4
56 4E28 0MZ 0.006754 0.40503 2.4
57 4E28 9MZ 0.01105 0.40145 2.4
58 1NF8 BOG 0.008151 0.41321 2.41546
59 1H9G COA MYR 0.002397 0.42374 2.46914
60 1AX2 NDG GAL 0.0005033 0.44507 2.51046
61 1UJ5 5RP 0.001265 0.4125 2.64317
62 3QH2 3NM 0.002247 0.44483 2.71493
63 2FLI DX5 0.0009419 0.40647 2.72727
64 2Y7P SAL 0.005104 0.40467 2.75229
65 1Z42 HBA 0.00004766 0.57117 2.8
66 1Z44 NPO 0.0002671 0.52412 2.8
67 3UDG TMP 0.000558 0.48389 2.8
68 2WCV FUC 0.00003446 0.47641 2.8
69 3Q9T FAY 0.0007417 0.45889 2.8
70 2Q8H TF4 0.00201 0.45679 2.8
71 1HFA PIO 0.019 0.45216 2.8
72 3FPZ AHZ 0.005277 0.44992 2.8
73 1JCM 137 0.00166 0.44237 2.8
74 3HZL 6PC 0.007312 0.42944 2.8
75 5YAS FAC 0.0003524 0.42693 2.8
76 2VAR AMP 0.0007882 0.42537 2.8
77 2FJK 13P 0.003575 0.42463 2.8
78 2VAR KDG 0.0008426 0.41892 2.8
79 2I4O ATP 0.0006069 0.41813 2.8
80 1Z44 FMN 0.002695 0.41721 2.8
81 1Z41 FMN 0.002098 0.41421 2.8
82 1YS4 NAP 0.003106 0.41282 2.8
83 2C5S AMP 0.00237 0.41256 2.8
84 1Z48 FMN 0.002524 0.41089 2.8
85 2VAR KDF 0.002029 0.40503 2.8
86 2GWD GLU 0.00436 0.40227 2.8
87 2P41 G1G 0.004716 0.40094 2.8
88 1II5 GLU 0.0006615 0.40053 3.00429
89 4BAS GNP 0.0005719 0.43906 3.01508
90 2AZ3 CDP 0.005592 0.40307 3.04878
91 1QR0 COA 0.002907 0.40407 3.07018
92 3R51 MMA 0.0002598 0.50005 3.125
93 1QD0 RR6 0.0018 0.40692 3.125
94 3DCM SAM 0.0002448 0.40229 3.125
95 2Q1A 2KT 0.0001594 0.48091 3.2
96 3KDN CAP 0.001913 0.47654 3.2
97 3L6R MLI 0.0009448 0.4552 3.2
98 1RYD GLC 0.0006506 0.45457 3.2
99 3HF3 FMN 0.002411 0.4426 3.2
100 1E7S NAP 0.001386 0.44034 3.2
101 4WBD CIT 0.004003 0.43427 3.2
102 2GDZ NAD 0.001851 0.43257 3.2
103 4OB6 S2T 0.0001335 0.43078 3.2
104 2BGM NAJ 0.008147 0.43037 3.2
105 1IYE PGU 0.002798 0.42676 3.2
106 3CEV ARG 0.001071 0.42595 3.2
107 3W9Z FMN 0.0006933 0.42259 3.2
108 1CKM GTP 0.001493 0.42035 3.2
109 3GDN FAD 0.02225 0.41797 3.2
110 3GDN HBX 0.02934 0.41797 3.2
111 1WDD CAP 0.007253 0.41622 3.2
112 3BXF 13P 0.006665 0.41412 3.2
113 1Z45 GAL 0.004375 0.40736 3.2
114 4LIT AKG 0.006202 0.40657 3.2
115 4LO6 SIA GAL 0.01433 0.40518 3.2
116 3ZPG 5GP 0.02734 0.40135 3.2
117 3RKR NAP 0.003471 0.40118 3.2
118 2CW6 3HG 0.02804 0.4008 3.2
119 3AXK NDP 0.004168 0.40002 3.2
120 1UZN NAP 0.002952 0.4038 3.23887
121 1C3V PDC 0.00152 0.432 3.26531
122 3JDW ORN 0.0005553 0.43067 3.30969
123 1T0S BML 0.00004374 0.52577 3.33333
124 1Y75 NAG 0.0003606 0.44429 3.38983
125 1QH9 LAC 0.00143 0.43982 3.44828
126 3BY8 MLT 0.0002362 0.48217 3.52113
127 3GTD MLI 0.002189 0.4254 3.52697
128 4NAE 1GP 0.0000246 0.54544 3.55556
129 4K7O EKZ 0.007402 0.4151 3.57143
130 4Q4K FMN 0.000008419 0.56669 3.6
131 4RJK PYR 0.00009417 0.51024 3.6
132 2PT9 2MH 0.0003524 0.46705 3.6
133 2PT9 S4M 0.0002253 0.46229 3.6
134 3O03 GCO 0.003394 0.4457 3.6
135 1EDO NAP 0.005488 0.4445 3.6
136 2RDT FMN 0.003562 0.43941 3.6
137 2RDT 2RD 0.00521 0.43833 3.6
138 3OIX FMN 0.003433 0.43697 3.6
139 1O9U ADZ 0.007248 0.42962 3.6
140 1GSA ADP 0.001348 0.42674 3.6
141 3P7I P7I 0.001606 0.42485 3.6
142 1FDJ 2FP 0.0006359 0.42337 3.6
143 2R00 OEG 0.005126 0.42226 3.6
144 1KC7 PPR 0.005429 0.42115 3.6
145 1FBL HTA 0.001396 0.41605 3.6
146 2VMD MBG 0.0151 0.41403 3.6
147 1GSA GSH 0.01599 0.4067 3.6
148 3UCJ AZM 0.0009817 0.40458 3.6
149 4F2Q QUS 0.00149 0.40237 3.6
150 3UIE ANP 0.003358 0.40172 3.6
151 4C6F DOR 0.003711 0.40009 3.6
152 4C6F NCD 0.003711 0.40009 3.6
153 1JGS SAL 0.002194 0.47515 3.62319
154 3GEG NAD 0.0009246 0.44157 3.64372
155 2Y6P CTP 0.001941 0.41067 3.84615
156 4U9W SER GLY ARG GLY LYS NH2 0.0025 0.42612 3.86473
157 3ESS 18N 0.006996 0.41646 3.91304
158 4M5P MLA 0.0004276 0.50061 4
159 4DQ2 BTX 0.0004634 0.455 4
160 3FS8 ACO 0.0113 0.43709 4
161 1HQL GLA MBG 0.002977 0.43286 4
162 2OEM 1AE 0.002603 0.42632 4
163 2FGQ MLT 0.003716 0.42192 4
164 1YHM AHD 0.002749 0.42129 4
165 2XVE FAD 0.01738 0.41866 4
166 4M5P 23W 0.009135 0.41751 4
167 2OO0 PLP 0.002125 0.41672 4
168 4M51 BEZ 0.0106 0.41447 4
169 3PMA SCR 0.003942 0.40918 4
170 2XDQ MGX 0.02151 0.40647 4
171 4G1V FAD 0.007588 0.40546 4
172 3IOI 1GW 0.01212 0.4024 4
173 4JEJ 1GP 0.00002647 0.51758 4.09836
174 3KMT SAH 0.0004756 0.41912 4.20168
175 1H8G CHT 0.006952 0.44828 4.21053
176 1Y2W NAG 0.003509 0.423 4.22535
177 1L1Q 9DA 0.001871 0.4175 4.30108
178 4K30 NLG 0.002319 0.41844 4.375
179 1GVF PGH 0.000738 0.46879 4.4
180 1X54 4AD 0.0001596 0.46626 4.4
181 3A1I UNU 0.0001018 0.45875 4.4
182 2GJN FMN 0.00004866 0.42662 4.4
183 1DQX BMP 0.006238 0.42111 4.4
184 4QVH FLC 0.02582 0.41976 4.4
185 2NLI LAC 0.01165 0.41922 4.4
186 4DYO SD4 0.001763 0.41755 4.4
187 1GAD NAD 0.003875 0.41554 4.4
188 2V7T SAH 0.03756 0.41507 4.4
189 2GJN NIS 0.00005727 0.41375 4.4
190 3CL7 HYN 0.004539 0.40979 4.4
191 1Y9Q MED 0.0108 0.40189 4.4
192 2NLI FMN 0.01847 0.40172 4.4
193 3WCS MAN NAG 0.006226 0.4012 4.4
194 3GM5 CIT 0.0007788 0.4512 4.40252
195 2O66 FLC 0.001468 0.43262 4.44444
196 2VQ5 LDP 0.003268 0.4465 4.47761
197 2VQ5 HBA 0.003707 0.42858 4.47761
198 1M5W DXP 0.007418 0.41907 4.52675
199 3QXG TLA 0.0002867 0.40198 4.52675
200 1SC3 MLI 0.003143 0.43917 4.54545
201 3PNA CMP 0.0007854 0.43118 4.54545
202 1I1Q TRP 0.001135 0.42497 4.6875
203 4JCA CIT 0.0005952 0.49329 4.79042
204 2Q3M MLA 0.0001435 0.5126 4.8
205 1JN2 SFP 0.007294 0.46912 4.8
206 2Z6I FMN 0.000009871 0.46392 4.8
207 1B74 DGN 0.0009368 0.46371 4.8
208 1XHL NDP 0.000679 0.4528 4.8
209 2C31 TZD 0.00504 0.44796 4.8
210 2C31 ADP 0.005919 0.44426 4.8
211 2YBQ UP2 0.001705 0.44171 4.8
212 2YIV YIV 0.003104 0.43943 4.8
213 2Z9V PXM 0.0007849 0.43733 4.8
214 2YBQ SAH 0.0007827 0.43184 4.8
215 2EB5 OXL 0.002502 0.42934 4.8
216 4OYA 1VE 0.02271 0.4286 4.8
217 1QO0 BMD 0.003131 0.42514 4.8
218 1RY2 AMP 0.002371 0.42237 4.8
219 1PEA ACM 0.008467 0.41905 4.8
220 1NZY BCA 0.003478 0.41886 4.8
221 2YIV NBN 0.006156 0.41869 4.8
222 1ZFJ IMP 0.01001 0.40957 4.8
223 3TFC PEP 0.005091 0.40471 4.8
224 4KCF FMN 0.002698 0.40052 4.8
225 4A6F SEP 0.007894 0.43601 5
226 1MXI SAH 0.0002857 0.40834 5
227 1GXS BEZ 0.005086 0.42913 5.06329
228 2IZ1 ATR 0.001056 0.4455 5.2
229 2P69 PLP 0.0009073 0.44131 5.2
230 3BW2 FMN 0.000004091 0.43323 5.2
231 1P72 THM 0.001047 0.43231 5.2
232 3ATY FMN 0.00464 0.43228 5.2
233 2HGZ PBF 0.001514 0.42832 5.2
234 2WQP WQP 0.002406 0.42368 5.2
235 4NAO AKG 0.0051 0.42236 5.2
236 3I51 45C 0.001026 0.4158 5.2
237 2Z6J FMN 0.00002332 0.41472 5.2
238 1R6W 164 0.0006868 0.40684 5.2
239 3H86 AP5 0.02735 0.40063 5.20833
240 3PJU C2E 0.003989 0.41505 5.22088
241 2XBP ATP 0.01608 0.41046 5.30973
242 4F8L GAL 0.01478 0.43066 5.51724
243 4MRT COA 0.01645 0.40565 5.55556
244 4ORM ORO 0.004281 0.46922 5.6
245 2QCD U5P 0.001876 0.44403 5.6
246 2Q3R FMN 0.002814 0.4357 5.6
247 2NCD ADP 0.00215 0.42573 5.6
248 3K5X P8D 0.0009315 0.42265 5.6
249 4IOK ADP 0.003468 0.41743 5.6
250 1RYI GOA 0.02595 0.41697 5.6
251 1YBH P22 0.00187 0.41128 5.6
252 2CE7 ADP 0.001222 0.40534 5.6
253 3A2Q ACA ACA 0.0006286 0.40317 5.6
254 1BTN I3P 0.002025 0.4786 5.66038
255 4AF5 CIT 0.002181 0.43191 5.78947
256 1WUR 8DG 0.0007338 0.43688 5.90909
257 1P9B HDA 0.0002081 0.46789 6
258 1ICP FMN 0.001185 0.46728 6
259 3IHB TRS 0.00229 0.44805 6
260 1F76 FMN 0.005907 0.42874 6
261 1UZD CAP 0.004916 0.42605 6
262 1SOW NAD 0.00325 0.42545 6
263 2V6A CAP 0.006372 0.41888 6
264 2H6B 3C4 0.006779 0.40453 6
265 3IHB GLU 0.01362 0.40317 6
266 2FR6 CTN 0.0004087 0.4023 6.16438
267 1NU4 MLA 0.0002608 0.52468 6.18557
268 1R37 NAD 0.001233 0.445 6.4
269 4R33 TRP 0.001676 0.43832 6.4
270 4R33 SAH 0.001676 0.43832 6.4
271 2DKH FAD 0.002042 0.43486 6.4
272 1F74 NAY 0.0009066 0.42279 6.4
273 1HEX NAD 0.003511 0.41869 6.4
274 1QZZ SAM 0.0005359 0.41861 6.4
275 3B9Z CO2 0.004652 0.41771 6.4
276 4WVH ASP HIS ASP ALA HIS ALA 0.00223 0.41358 6.4
277 2VFT SOR 0.02214 0.41303 6.4
278 2FWP CIT 0.009816 0.40489 6.4
279 2FWP ICR 0.01389 0.40335 6.4
280 3N9R TD3 0.03541 0.40249 6.4
281 1ZJ6 G3D 0.002297 0.40307 6.41711
282 2IYG FMN 0.0006708 0.42252 6.45161
283 1G8S MET 0.000513 0.45902 6.52174
284 2ZE3 AKG 0.003492 0.41697 6.54545
285 1FWE HAE 0.004147 0.40312 6.60377
286 4W6Z ETF 0.008489 0.42627 6.8
287 2YLD CMO 0.009687 0.40393 7.08661
288 4LZB URA 0.01331 0.41345 7.14286
289 1A59 CIT 0.003222 0.43131 7.2
290 3P3N AKG 0.006345 0.41188 7.2
291 1Q11 TYE 0.003898 0.40937 7.2
292 1RZM PEP 0.004425 0.40716 7.2
293 1FIQ MTE 0.008946 0.40526 7.2
294 1FIQ SAL 0.0103 0.40526 7.2
295 1FIQ FAD 0.01209 0.40472 7.2
296 1RZM E4P 0.01296 0.40414 7.2
297 4B7E OGA 0.00861 0.40063 7.2
298 3CBG SAH 0.00005623 0.43492 7.32759
299 3CBG 4FE 0.02142 0.41378 7.32759
300 1A5V Y3 0.00093 0.44087 7.59494
301 1UJP CIT 0.0005735 0.4324 7.6
302 1P4C FMN 0.008991 0.42658 7.6
303 3V1U NAD 0.00712 0.40369 7.6
304 1TU3 GNP 0.0003153 0.45659 7.60234
305 1JA9 NDP 0.002801 0.45743 7.66423
306 1JA9 PYQ 0.01106 0.40029 7.66423
307 2F6U CIT 0.00001746 0.54936 7.69231
308 2Q97 ATP 0.003145 0.41262 7.75194
309 2D37 NAD 0.007856 0.40486 7.95455
310 2D37 FMN 0.00724 0.40486 7.95455
311 1R0X ATP 0.001786 0.43721 8
312 4EXO PYR 0.00444 0.43216 8.21918
313 1H16 PYR 0.002482 0.44396 8.4
314 1H16 DTL 0.005778 0.43443 8.4
315 1DXY COI 0.006667 0.4314 8.4
316 2OWZ CIT 0.004242 0.41944 8.4
317 3BL6 FMC 0.001489 0.41921 8.4
318 1QB7 ADE 0.001045 0.42077 8.47458
319 1Y1A GSH 0.0003016 0.52173 8.74317
320 1Q6O LG6 0.0001708 0.48601 8.7963
321 1TDF FAD 0.003112 0.4411 8.8
322 1TDF NAP 0.006968 0.4411 8.8
323 1KBJ FMN 0.003768 0.43822 8.8
324 1KBI PYR 0.006215 0.42914 8.8
325 3HRD FAD 0.02464 0.41481 8.8
326 4IXH IMP 0.0002617 0.41015 8.8
327 1H8P PC 0.01965 0.40841 9.17431
328 2YVF NAD 0.0006467 0.48118 9.2
329 2YVF FAD 0.0006347 0.48077 9.2
330 1TB3 FMN 0.005325 0.43657 9.2
331 2OI2 DP6 0.0006311 0.42349 9.2
332 2GOU FMN 0.02724 0.40481 9.2
333 3E81 SLB 0.007199 0.40387 9.2
334 1B57 PGH 0.006859 0.40331 9.2
335 1JQI FAD 0.03412 0.40291 9.2
336 2F01 BTN 0.01721 0.4207 9.44882
337 3MAG 3MA 0.0007684 0.48764 9.6
338 1PS9 FMN 0.004083 0.43165 9.6
339 3CXO 1N5 0.008022 0.40841 9.6
340 3MAG SAH 0.0002128 0.40666 9.6
341 4B0T ADP 0.01935 0.40222 9.6
342 4CW5 FMN 0.001111 0.45272 10
343 5TCI MLI 0.01102 0.43401 10
344 2P1M IHP 0.002776 0.41969 10
345 2PWY SAH 0.002564 0.41776 10
346 1NNS ASP 0.0018 0.4119 10
347 4HGP KDO 0.01441 0.40269 10
348 1RBL CAP 0.005473 0.42556 10.0917
349 4WNB 4BN 0.0006339 0.40069 10.1604
350 4DN8 BMA 0.0004386 0.46196 10.2564
351 2WCI GSH 0.006427 0.40593 10.3704
352 4B9E FAH 0.0007497 0.4597 10.4
353 4LFL TG6 0.0005004 0.43278 10.4
354 3L24 GOA 0.01324 0.41682 10.4
355 1WHT BZS 0.0002794 0.4704 10.4575
356 1OGD RIP 0.004946 0.40522 10.687
357 1OFH ADP 0.005897 0.4069 10.9195
358 3WUD GLC GAL 0.007216 0.4223 11.0294
359 3F8C HT1 0.00741 0.40335 11.1111
360 3SQG COM 0.008346 0.43478 11.2
361 1TH8 ADP 0.001757 0.41229 11.2069
362 1TUV VK3 0.00476 0.43854 11.4035
363 3F81 STT 0.003287 0.44638 11.4754
364 1H2M OGA 0.006184 0.41237 11.5385
365 3MJY FMN 0.0008544 0.47858 11.6
366 1V5F FAD 0.01429 0.45022 12
367 1V5F TPP 0.01429 0.45022 12
368 3GJB AKG 0.004625 0.40128 12
369 1H2K OGA 0.006988 0.41007 12.1951
370 1NVU GTP 0.008531 0.42806 12.4
371 1I0Z OXM 0.009241 0.42447 12.4
372 2BLE 5GP 0.0008465 0.47291 12.8
373 3OZG SSI 0.000869 0.42347 12.8
374 3ZGE ASP 0.007879 0.42051 12.8
375 4COQ SAN 0.007297 0.40926 12.9555
376 1SS4 GSH 0.0002767 0.53146 13.0719
377 3S43 478 0.02165 0.40517 13.1313
378 1XX4 BAM 0.006338 0.43247 13.2
379 3DAG FEG 0.002423 0.422 13.2
380 2QV7 ADP 0.001059 0.40162 13.2
381 1YOA FMN 0.008382 0.44391 13.2075
382 3TKA CTN 0.005053 0.45921 13.6
383 3EXS 5RP 0.0000685 0.50532 14
384 1T57 FMN 0.001023 0.43134 14
385 3MBG FAD 0.002241 0.42333 14.3885
386 3I7S PYR 0.004417 0.43227 14.8
387 1Q3Q ANP 0.001966 0.45712 16.4
388 1ULE GLA GAL NAG 0.004844 0.4304 16.6667
389 9LDB OXM 0.01448 0.42252 17.2
390 1V6A TRE 0.003433 0.41728 17.2
391 9LDT OXM 0.0266 0.40893 17.2
392 3KRU FMN 0.001177 0.47167 17.6
393 1YAG ATP 0.0005734 0.44288 17.6
394 2AEB ABH 0.008979 0.40942 17.6
395 2QCX PF1 0.005798 0.40779 17.6
396 4UTU LRY 0.00002244 0.50899 18
397 4UTW RFW 0.02366 0.40118 18
398 1UW1 ADP 0.002481 0.42314 18.75
399 2ZJ5 ADP 0.006069 0.40697 19.2
400 1JAC AMG 0.0002004 0.51739 20.3008
401 2CKM AA7 0.009474 0.41621 20.4
402 4AF0 IMP 0.00009652 0.50938 20.8
403 2VKL MLT 0.01282 0.42524 21.1111
404 4CCN OGA 0.002167 0.43204 22.8571
405 2DTJ THR 0.001404 0.41595 24.8
406 2XUM OGA 0.005599 0.41423 30
407 4GYW UDP 0.004084 0.42146 42.8571
Pocket No.: 2; Query (leader) PDB : 1TRD; Ligand: PGH; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 1trd.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EXK MET 0.01076 0.41474 1.2
2 5KJW 53C 0.004245 0.43666 2.4
3 3NC9 TR3 0.03386 0.40498 2.55591
4 5LKC FUC GLA A2G 0.01156 0.42218 3.2
5 4XP7 FNR 0.004611 0.42363 4
6 3WQD PLP 999 0.003866 0.40011 4
7 5H2D ERG 0.01326 0.40711 4.8
8 5N9X THR 0.01622 0.40415 4.8
9 4ORM 2V6 0.004281 0.46922 5.6
10 4ORM FMN 0.004281 0.46922 5.6
11 3MI2 PFU 0.008877 0.44287 5.6
12 5GJO PLP 0.0009745 0.44845 6.8
13 5OCS FMN 0.00184 0.4045 7.2
14 3MJY IJZ 0.0008544 0.47858 11.6
15 1X1Z BMP 0.01389 0.43274 13.2
16 5X30 HCS 0.01492 0.40272 14.4
17 4IGH 1EA 0.005339 0.46477 15.2
18 4IGH FMN 0.005339 0.46477 15.2
19 4IGH ORO 0.005339 0.46477 15.2
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