Receptor
PDB id Resolution Class Description Source Keywords
1zly 2.07 Å EC: 2.1.2.2 THE STRUCTURE OF HUMAN GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMY COMPLEX WITH ALPHA,BETA-N-(HYDROXYACETYL)-D-RIBOFURANOSYLAM1 0-FORMYL-5,8,DIDEAZAFOLATE HOMO SAPIENS PURINE BIOSYNTHESIS TRANSFERASE
Ref.: THE APO AND TERNARY COMPLEX STRUCTURES OF A CHEMOTH TARGET: HUMAN GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMY BIOCHEMISTRY V. 44 9841 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DQB A:1301;
 Valid;
 none;
 submit data
395.412 C20 H21 N5 O4 c1cc(...
GRF A:1300;
 Valid;
 none;
 submit data
229.125 C5 H12 N O7 P C([C@...
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 (2D)
Ligand no: 1; Ligand: DQB; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DQB 1 1
2 FGD 0.446602 0.948276
3 NHS 0.415094 0.896552
Ligand no: 2; Ligand: GRF; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 GRF 1 1
2 AHG 0.638889 0.711538
3 GLP 0.604651 0.846154
4 4R1 0.604651 0.846154
5 HSX 0.589744 0.76
6 ABF 0.589744 0.76
7 RP5 0.589744 0.76
8 FDQ 0.55814 0.698113
9 A6P 0.547619 0.692308
10 M6D 0.547619 0.692308
11 BG6 0.547619 0.692308
12 BGP 0.547619 0.692308
13 G6P 0.547619 0.692308
14 M6P 0.547619 0.692308
15 50A 0.511628 0.685185
16 RF5 0.511628 0.685185
17 RI2 0.511111 0.72549
18 G16 0.479167 0.666667
19 D6G 0.478261 0.666667
20 PRP 0.45098 0.745098
21 PPC 0.45098 0.703704
22 NNG 0.45098 0.77193
23 4QY 0.442308 0.836364
24 BMX 0.442308 0.836364
25 16G 0.442308 0.836364
26 N 0.422222 0.698113
27 IRN 0.410714 0.741935
28 RVP 0.409836 0.727273
29 QIF 0.408163 0.666667
30 AIR 0.40678 0.727273
31 BMQ 0.4 0.712121
Similar Ligands (3D)
Ligand no: 1; Ligand: DQB; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: GRF; Similar ligands found: 103
No: Ligand Similarity coefficient
1 RP3 0.9227
2 MES 0.9126
3 1X4 0.9112
4 DER 0.9072
5 F6P 0.9065
6 TZP 0.9065
7 3LJ 0.9059
8 LX1 0.8976
9 5RP 0.8974
10 P7Y 0.8971
11 E4P 0.8967
12 TA6 0.8965
13 R52 0.8949
14 R5P 0.8949
15 X1P 0.8941
16 3PG 0.8939
17 PLP 0.8925
18 IOS 0.8919
19 F98 0.8916
20 XIZ 0.8911
21 DXP 0.8908
22 F1P 0.8882
23 DEZ 0.8882
24 8U3 0.8879
25 A5P 0.8864
26 SG3 0.8864
27 DHY 0.8860
28 1L5 0.8852
29 DHC 0.8826
30 PLR 0.8825
31 LAO 0.8818
32 HMS 0.8818
33 TZM 0.8815
34 PHE 0.8805
35 61M 0.8796
36 PMP 0.8793
37 KYN 0.8790
38 STT 0.8788
39 TX4 0.8785
40 6DP 0.8782
41 PO6 0.8782
42 PMV 0.8781
43 CXP 0.8777
44 DAH 0.8775
45 HL4 0.8774
46 J0Z 0.8774
47 HCI 0.8771
48 RES 0.8768
49 LVD 0.8767
50 YTX 0.8764
51 4TP 0.8763
52 1VQ 0.8755
53 TLM 0.8753
54 9BF 0.8750
55 F1X 0.8742
56 HFA 0.8741
57 2HC 0.8737
58 D5X 0.8735
59 SR1 0.8723
60 1PS 0.8723
61 F06 0.8714
62 9YT 0.8713
63 FK8 0.8711
64 MP5 0.8710
65 TOH 0.8707
66 SEP 0.8706
67 KG1 0.8704
68 UN1 0.8702
69 DHM 0.8701
70 PXP 0.8700
71 11C 0.8699
72 PBA 0.8698
73 NLQ 0.8696
74 DI6 0.8691
75 GZ2 0.8685
76 IYR 0.8684
77 S7A 0.8679
78 CLU 0.8677
79 MMS 0.8676
80 YOF 0.8675
81 XQI 0.8673
82 1BN 0.8670
83 2JJ 0.8664
84 AMQ 0.8663
85 3C4 0.8660
86 YZM 0.8657
87 HJH 0.8654
88 TL6 0.8646
89 M1P 0.8631
90 7Q1 0.8626
91 QUS 0.8621
92 IOP 0.8620
93 BRH 0.8611
94 505 0.8608
95 Q9Z 0.8588
96 DXG 0.8586
97 2LT 0.8585
98 QMS 0.8582
99 M6H 0.8580
100 OOG 0.8578
101 7QS 0.8568
102 AVI 0.8556
103 XRS 0.8533
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1rc0.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1RC0; Ligand: KT5; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 1rc0.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 6V2T FOL 36.3636
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