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Receptor
PDB id Resolution Class Description Source Keywords
1RC0 2.05 Å EC: 2.1.2.2 HUMAN GAR TFASE COMPLEX STRUCTURE WITH POLYGLUTAMATED 10- (TRIFLUOROACETYL)-5,10-DIDEAZAACYCLIC-5,6,7,8- T ETRAHYDROFOLIC ACID HOMO SAPIENS PROTEIN-COFACTOR ANALOGUE COMPLEX TRANSFERASE
Ref.: HUMAN GAR TFASE COMPLEX STRUCTURE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KT5 A:510;
B:610;
Valid;
Valid;
none;
none;
Ki = 4 nM
1061.92 C42 H54 F3 N9 O20 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RC0 2.05 Å EC: 2.1.2.2 HUMAN GAR TFASE COMPLEX STRUCTURE WITH POLYGLUTAMATED 10- (TRIFLUOROACETYL)-5,10-DIDEAZAACYCLIC-5,6,7,8- T ETRAHYDROFOLIC ACID HOMO SAPIENS PROTEIN-COFACTOR ANALOGUE COMPLEX TRANSFERASE
Ref.: HUMAN GAR TFASE COMPLEX STRUCTURE TO BE PUBLISHED
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4ZYY Ki = 9 nM 3YC C20 H23 N5 O6 S c1c(csc1CC....
2 4ZYU Ki = 1067 nM 3YA C22 H24 N4 O6 S c1cc(ccc1C....
3 4ZZ1 Ki = 13 nM 3YF C19 H21 N5 O6 S c1c(csc1C(....
4 1RBM Ki = 4 nM KT5 C42 H54 F3 N9 O20 c1cc(ccc1[....
5 1RBQ - KEU C22 H30 F3 N5 O8 c1cc(ccc1[....
6 4EW3 Ki = 0.18 uM DXZ C21 H27 N5 O6 S CS[C@H](CC....
7 4EW2 - DXY C21 H27 N5 O6 S CS[C@@H](C....
8 4ZYT Ki = 17 nM 3Y9 C22 H25 N5 O6 c1cc(ccc1C....
9 1RC1 - KT3 C32 H40 F3 N7 O14 c1cc(ccc1[....
10 1RBY - KEU C22 H30 F3 N5 O8 c1cc(ccc1[....
11 4ZYW Ki = 68 nM G94 C19 H21 N5 O6 S c1cc(sc1CC....
12 4ZZ3 Ki = 1000 nM 4DW C20 H19 N5 O6 c1cc(ccc1C....
13 4ZYZ Ki = 67 nM 3YD C18 H25 N5 O6 c1c([nH]c2....
14 1MEN - GAR C7 H13 N2 O8 P C([C@@H]1[....
15 1RC0 Ki = 4 nM KT5 C42 H54 F3 N9 O20 c1cc(ccc1[....
16 4ZYX Ki = 7 nM 3YB C20 H23 N5 O6 S c1c(csc1C(....
17 4ZZ0 Ki = 99 nM 3YE C19 H27 N5 O6 c1c([nH]c2....
18 4ZZ2 Ki = 9.1 nM 3YG C19 H21 N5 O6 S c1c(csc1CC....
19 1ZLY - GRF C5 H12 N O7 P C([C@@H]1[....
20 5J9F Ki = 59 nM 83A C20 H22 N6 O6 c1cc(ccc1C....
21 1NJS Ki = 15 nM KEU C22 H30 F3 N5 O8 c1cc(ccc1[....
22 1RBZ Ki = 4 nM KT5 C42 H54 F3 N9 O20 c1cc(ccc1[....
23 4ZYV Ki = 22 nM G71 C20 H23 N5 O6 S c1cc(sc1CC....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4ZYY Ki = 9 nM 3YC C20 H23 N5 O6 S c1c(csc1CC....
2 4ZYU Ki = 1067 nM 3YA C22 H24 N4 O6 S c1cc(ccc1C....
3 4ZZ1 Ki = 13 nM 3YF C19 H21 N5 O6 S c1c(csc1C(....
4 1RBM Ki = 4 nM KT5 C42 H54 F3 N9 O20 c1cc(ccc1[....
5 1RBQ - KEU C22 H30 F3 N5 O8 c1cc(ccc1[....
6 4EW3 Ki = 0.18 uM DXZ C21 H27 N5 O6 S CS[C@H](CC....
7 4EW2 - DXY C21 H27 N5 O6 S CS[C@@H](C....
8 4ZYT Ki = 17 nM 3Y9 C22 H25 N5 O6 c1cc(ccc1C....
9 1RC1 - KT3 C32 H40 F3 N7 O14 c1cc(ccc1[....
10 1RBY - KEU C22 H30 F3 N5 O8 c1cc(ccc1[....
11 4ZYW Ki = 68 nM G94 C19 H21 N5 O6 S c1cc(sc1CC....
12 4ZZ3 Ki = 1000 nM 4DW C20 H19 N5 O6 c1cc(ccc1C....
13 4ZYZ Ki = 67 nM 3YD C18 H25 N5 O6 c1c([nH]c2....
14 1MEN - GAR C7 H13 N2 O8 P C([C@@H]1[....
15 1RC0 Ki = 4 nM KT5 C42 H54 F3 N9 O20 c1cc(ccc1[....
16 4ZYX Ki = 7 nM 3YB C20 H23 N5 O6 S c1c(csc1C(....
17 4ZZ0 Ki = 99 nM 3YE C19 H27 N5 O6 c1c([nH]c2....
18 4ZZ2 Ki = 9.1 nM 3YG C19 H21 N5 O6 S c1c(csc1CC....
19 1ZLY - GRF C5 H12 N O7 P C([C@@H]1[....
20 5J9F Ki = 59 nM 83A C20 H22 N6 O6 c1cc(ccc1C....
21 1NJS Ki = 15 nM KEU C22 H30 F3 N5 O8 c1cc(ccc1[....
22 1RBZ Ki = 4 nM KT5 C42 H54 F3 N9 O20 c1cc(ccc1[....
23 4ZYV Ki = 22 nM G71 C20 H23 N5 O6 S c1cc(sc1CC....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ZYY Ki = 9 nM 3YC C20 H23 N5 O6 S c1c(csc1CC....
2 4ZYU Ki = 1067 nM 3YA C22 H24 N4 O6 S c1cc(ccc1C....
3 4ZZ1 Ki = 13 nM 3YF C19 H21 N5 O6 S c1c(csc1C(....
4 1RBM Ki = 4 nM KT5 C42 H54 F3 N9 O20 c1cc(ccc1[....
5 1RBQ - KEU C22 H30 F3 N5 O8 c1cc(ccc1[....
6 4EW3 Ki = 0.18 uM DXZ C21 H27 N5 O6 S CS[C@H](CC....
7 4EW2 - DXY C21 H27 N5 O6 S CS[C@@H](C....
8 4ZYT Ki = 17 nM 3Y9 C22 H25 N5 O6 c1cc(ccc1C....
9 1RC1 - KT3 C32 H40 F3 N7 O14 c1cc(ccc1[....
10 1RBY - KEU C22 H30 F3 N5 O8 c1cc(ccc1[....
11 4ZYW Ki = 68 nM G94 C19 H21 N5 O6 S c1cc(sc1CC....
12 4ZZ3 Ki = 1000 nM 4DW C20 H19 N5 O6 c1cc(ccc1C....
13 4ZYZ Ki = 67 nM 3YD C18 H25 N5 O6 c1c([nH]c2....
14 1MEN - GAR C7 H13 N2 O8 P C([C@@H]1[....
15 1RC0 Ki = 4 nM KT5 C42 H54 F3 N9 O20 c1cc(ccc1[....
16 4ZYX Ki = 7 nM 3YB C20 H23 N5 O6 S c1c(csc1C(....
17 4ZZ0 Ki = 99 nM 3YE C19 H27 N5 O6 c1c([nH]c2....
18 4ZZ2 Ki = 9.1 nM 3YG C19 H21 N5 O6 S c1c(csc1CC....
19 1ZLY - GRF C5 H12 N O7 P C([C@@H]1[....
20 5J9F Ki = 59 nM 83A C20 H22 N6 O6 c1cc(ccc1C....
21 1NJS Ki = 15 nM KEU C22 H30 F3 N5 O8 c1cc(ccc1[....
22 1RBZ Ki = 4 nM KT5 C42 H54 F3 N9 O20 c1cc(ccc1[....
23 4ZYV Ki = 22 nM G71 C20 H23 N5 O6 S c1cc(sc1CC....
24 1GAR Ki = 100 pM U89 C27 H38 N7 O12 P S c1cc(ccc1C....
25 1JKX Ki = 20 uM 138 C30 H37 N6 O15 P c1cc(ccc1C....
26 1C3E - NHR C23 H22 N4 O8 c1cc(ccc1[....
27 1CDE - GAR C7 H13 N2 O8 P C([C@@H]1[....
28 1C2T Ki = 260 nM NHS C23 H22 N4 O8 c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KT5; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 KT3 1 1
2 KT5 1 1
3 KEU 0.495495 0.90625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RC0; Ligand: KT5; Similar sites found with APoc: 140
This union binding pocket(no: 1) in the query (biounit: 1rc0.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1TLG GAL None
2 1BWO LPC None
3 5H4S RAM None
4 3PA8 621 None
5 1TKU 5RP 0.980392
6 4ZTE 4RL 1.43541
7 3FGZ BEF 1.5625
8 2F5X ASP 1.91388
9 1P0Z FLC 2.29008
10 1UPT GTP 2.33918
11 2AAZ UMP 2.39234
12 2DVZ GLU 2.39234
13 5AHS SIN 2.39234
14 1L5Y BEF 2.58065
15 2GNK ATP 2.67857
16 3NBC LAT 2.7027
17 2AF6 FAD 2.71318
18 5GVR LMR 2.87081
19 1IZC PYR 2.87081
20 3NZ1 3NY 2.87081
21 3ITA AIC 2.87081
22 3N71 SFG 2.87081
23 2ZUX RAM 2.87081
24 1UTJ ABN 2.87081
25 4RDN 6MD 2.99401
26 2OG2 MLI 3.34928
27 5FJJ MAN 3.34928
28 5WJ6 B4A 3.34928
29 3B9Q MLI 3.34928
30 2X7I CIT 3.34928
31 3W9F I3P 3.34928
32 5A96 GTP 3.34928
33 4PZ6 GMP 3.34928
34 5H9I XAN 3.34928
35 4NAE 1GP 3.55556
36 2YIP YIO 3.62319
37 1J3I UMP 3.82775
38 1PZM 5GP 3.82775
39 1D8C SOR 3.82775
40 1KNM LAT 3.84615
41 4YFB PAC 3.93258
42 5C79 PBU 4
43 5IJJ I6P 4.16667
44 4OUJ LBT 4.30622
45 3THR C2F 4.30622
46 5Z5I XYP 4.30622
47 5MUL BDP 4.30622
48 2JBM SRT 4.30622
49 5OM2 DXT 4.30622
50 4WCX MET 4.30622
51 1M0S CIT 4.30622
52 3E3U NVC 5.07614
53 2ZX2 RAM 5.12821
54 4JLS 3ZE 5.26316
55 1KSK URA 5.26316
56 6HKE LMR 5.26316
57 5E9H MLI 5.26316
58 6HKE MLT 5.26316
59 6F4W FMC 5.26316
60 4YDS ATP 5.70175
61 6CAM BGC 5.74163
62 5WXU FLC 5.74163
63 6B74 BEN 5.74163
64 2HIM ASN 5.74163
65 3HQP FDP 5.74163
66 2HIM ASP 5.74163
67 1Q19 SSC 6.2201
68 5E5U MLI 6.2201
69 5CDH TLA 6.2201
70 2OFE NAG 6.33803
71 4Z2S NAG 6.33803
72 4Z2S NDG 6.33803
73 3R4S SIA 6.69856
74 4EIL UMP 6.69856
75 4BTV RB3 6.69856
76 2ZQO NGA 6.92308
77 1CFV E3G 7.07965
78 4P83 U5P 7.14286
79 2Z9I GLY ALA THR VAL 7.17703
80 3NOJ PYR 7.17703
81 2ZE3 AKG 7.17703
82 3JUC PCA 7.18954
83 5NM7 GLY 7.6555
84 5VIT MLI 7.76173
85 4AG5 ADP 8.13397
86 1F9V ADP 8.13397
87 2C3H GLC GLC 8.16327
88 2VMG MBG 8.28025
89 1Y2W NAG 8.4507
90 4LO2 GAL BGC 8.84354
91 3TY3 GGG 9.56938
92 3FXU TSU 9.56938
93 2PNZ 5GP 9.56938
94 5N6N SUC 9.56938
95 3P7G MAN 9.58904
96 5JQ1 ZPF 9.65517
97 4P86 5GP 9.83607
98 2A9W UMP 10.5263
99 6CDZ UMP 10.5263
100 1JG0 UMP 10.5263
101 1NCE UMP 10.5263
102 1DDU DDU 10.5263
103 6CDZ UMC 10.5263
104 4ISK UMP 10.5263
105 1TSD UMP 10.5263
106 1ZPR UMP 10.5263
107 1AIQ UMP 10.5263
108 1AXW UMP 10.5263
109 3P48 DUP 10.8844
110 5L2R MLA 11.0048
111 5AHN IMP 11.0048
112 4USI AKG 11.039
113 1M3U KPL 11.4833
114 4G9N NGA 11.8881
115 3ITJ CIT 13.3971
116 2FSH ANP 13.3971
117 2OL1 UMP 13.6054
118 3KO0 TFP 13.8614
119 4PYA 2X3 14.2857
120 5UIJ TYD 16.2679
121 4IF4 BEF 16.2679
122 2JC9 ADN 16.2679
123 5GLN XYP XYP XYP 16.7464
124 4LXQ FON 17.7034
125 4LXQ TYD 17.7034
126 5VYQ FON 18.1818
127 6C0B MLI 18.6603
128 4XCZ T3Q 20.0957
129 4XCZ FON 20.0957
130 4YFY 1YJ 20.5742
131 4TTS 6DD 23.9234
132 6EDK 1YA 27.2727
133 1NE7 16G 27.7512
134 3B8I OXL 29.1866
135 3O5N BR0 29.4643
136 2BLN FON 30.1435
137 2BLN U5P 30.1435
138 5VYR GMP 31.1005
139 5VYR B62 31.1005
140 2CFI ZZZ 36.3636
Pocket No.: 2; Query (leader) PDB : 1RC0; Ligand: KT5; Similar sites found with APoc: 69
This union binding pocket(no: 2) in the query (biounit: 1rc0.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1RV1 IMZ None
2 2GMK AMP None
3 4GV8 DUP None
4 2CBZ ATP 0.843882
5 4YMZ 13P 1.43541
6 3EXS 5RP 1.43541
7 6F5W KG1 1.91388
8 2PZE ATP 1.91388
9 2WPB ZZI 1.91388
10 4WZ6 ATP 1.91388
11 2W58 ADP 1.9802
12 4N14 WR7 2.39234
13 1RRC ADP 2.39234
14 4G6I RS3 2.39234
15 5G6U TRP 2.39234
16 1XF1 CIT 2.39234
17 2JDU MFU 2.6087
18 4DDY DN6 2.87081
19 3K6V CIT 2.87081
20 4ZGR NGA GAL 2.87081
21 4U00 ADP 2.87081
22 2JBH 5GP 2.87081
23 4GLW NMN 3.34928
24 2AWN ADP 3.34928
25 3K5I AIR 3.34928
26 5D63 FUC GLA GLA 3.34928
27 1DLL LAT 3.34928
28 2F6U CIT 3.34928
29 1NX0 ALA LYS ALA ILE ALA 3.46821
30 4KVL PLM 3.82775
31 3BJE R1P 3.82775
32 1XTT U5P 3.82775
33 1O5O U5P 3.82775
34 3BP1 GUN 4.30622
35 2IS6 ADP 4.30622
36 3LN9 FLC 4.31655
37 5MQW GTP 4.78469
38 5MQW ATP 4.78469
39 4RL4 PPV 4.78469
40 2WE0 UMP 5.24476
41 3LRE ADP 5.26316
42 1ZX5 LFR 5.26316
43 3DC4 ADP 5.26316
44 3QPB R1P 5.26316
45 3DRW AMP 5.26316
46 3WW2 SF9 5.74163
47 4UCI ADN 6.2201
48 1Q3P GLU ALA GLN THR ARG LEU 6.42202
49 1JJ7 ADP 6.69856
50 1G6H ADP 7.17703
51 2VVG ADP 7.6555
52 1F28 UMP 7.6555
53 3TD3 GLY 8.13008
54 6CIT GNP 8.13397
55 5UWQ GNP 8.13397
56 5OFW 9TW 8.61244
57 1YQT ADP 8.61244
58 1SL6 GAL NDG FUC 8.69565
59 5XQL C2E 9.09091
60 5YV5 ADP 9.09091
61 1TLC DGP 10.5263
62 1SYN UMP 10.5263
63 1GPM CIT 11.9617
64 3QXG TLA 12.4402
65 1ON3 DXX 12.9187
66 3F9W SAH 13.8554
67 2BOS GLA GAL GLC NBU 16.1765
68 5UWU GNP 35
69 1LOB MMA 36.5385
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