Receptor
PDB id Resolution Class Description Source Keywords
2P4Q 2.37 Å EC: 1.1.1.44 CRYSTAL STRUCTURE ANALYSIS OF GND1 IN SACCHAROMYCES CEREVISI SACCHAROMYCES CEREVISIAE ROSSMANN FOLD OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE 6-PHOSPHOGLUCONATE DEHYDROGENASE GND1 BMC STRUCT.BIOL. V. 7 38 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLC A:501;
A:502;
Valid;
Valid;
none;
none;
submit data
189.1 C6 H5 O7 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P4Q 2.37 Å EC: 1.1.1.44 CRYSTAL STRUCTURE ANALYSIS OF GND1 IN SACCHAROMYCES CEREVISI SACCHAROMYCES CEREVISIAE ROSSMANN FOLD OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE 6-PHOSPHOGLUCONATE DEHYDROGENASE GND1 BMC STRUCT.BIOL. V. 7 38 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2P4Q - FLC C6 H5 O7 C(C(=O)[O-....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZYA - 6PG C6 H13 O10 P C([C@H]([C....
2 3FWN - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
3 2ZYD - GLO C6 H12 O6 C([C@H]([C....
4 2W8Z - 6PG C6 H13 O10 P C([C@H]([C....
5 2W90 - 6PG C6 H13 O10 P C([C@H]([C....
6 1PGP Kd = 2 uM 6PG C6 H13 O10 P C([C@H]([C....
7 4GWK Ki = 489 uM 3PG C3 H7 O7 P C([C@H](C(....
8 1PGO - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 1PGN - NBP C21 H27 Br N7 O17 P3 c1cc(c[n+]....
10 2IYO - 6PG C6 H13 O10 P C([C@H]([C....
11 2IZ1 - RES C4 H10 N O8 P C([C@H]([C....
12 2P4Q - FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZYA - 6PG C6 H13 O10 P C([C@H]([C....
2 3FWN - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
3 2ZYD - GLO C6 H12 O6 C([C@H]([C....
4 2W8Z - 6PG C6 H13 O10 P C([C@H]([C....
5 2W90 - 6PG C6 H13 O10 P C([C@H]([C....
6 1PGP Kd = 2 uM 6PG C6 H13 O10 P C([C@H]([C....
7 4GWK Ki = 489 uM 3PG C3 H7 O7 P C([C@H](C(....
8 1PGO - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 1PGN - NBP C21 H27 Br N7 O17 P3 c1cc(c[n+]....
10 2IYO - 6PG C6 H13 O10 P C([C@H]([C....
11 2IZ1 - RES C4 H10 N O8 P C([C@H]([C....
12 2P4Q - FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FLC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FLC 1 1
2 FE CIT 0.95 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P4Q; Ligand: FLC; Similar sites found: 128
This union binding pocket(no: 1) in the query (biounit: 2p4q.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.01242 0.42126 None
2 1UO4 PIH 0.02042 0.40182 None
3 2ZWS PLM 0.02257 0.40778 1.00604
4 1LC8 33P 0.01901 0.40997 1.64835
5 3CGB FAD 0.04337 0.41515 1.66667
6 1KBJ FMN 0.02195 0.40572 1.69903
7 4RJK PYR 0.00312 0.45228 1.81087
8 1KOL NAD 0.01523 0.42508 1.81087
9 4JDR FAD 0.04469 0.41771 1.89873
10 1PL6 NAD 0.02095 0.40226 1.96629
11 2DKH 3HB 0.003936 0.45639 2.01207
12 2V6O FAD 0.02299 0.44013 2.01207
13 3ICS FAD 0.03985 0.4189 2.01207
14 3ICR FAD 0.04068 0.41707 2.01207
15 1T8U UAP SGN IDS SGN 0.03821 0.40771 2.20588
16 2QQF A1R 0.01325 0.41584 2.27273
17 1DSS NAD 0.00636 0.4305 2.4024
18 1XVV CCQ 0.004152 0.45527 2.41449
19 3IHG FAD 0.02775 0.42079 2.41449
20 3FED BIX 0.009968 0.40976 2.41449
21 3FPZ AHZ 0.04392 0.42746 2.45399
22 2BNE U5P 0.02444 0.41261 2.48963
23 3NTD FAD 0.04128 0.41774 2.61569
24 1M5B BN1 0.01116 0.44767 2.6616
25 1XX4 BAM 0.002117 0.44068 2.68199
26 4LNL 2BO 0.01434 0.40081 2.7027
27 4LNL 2BK 0.01434 0.40081 2.7027
28 3LZW FAD 0.02428 0.41728 2.71084
29 3OJO NAD 0.03897 0.40196 2.78422
30 3PNL ADP 0.01802 0.40523 2.80112
31 1N4W FAD 0.01925 0.43845 2.8169
32 3AHC TPP 0.0171 0.41596 2.8169
33 4AMV F6R 0.007777 0.41249 2.8169
34 1O9U ADZ 0.0145 0.40156 2.85714
35 1NAA ABL 0.01316 0.45511 3.01811
36 1NAA 6FA 0.01072 0.45336 3.01811
37 1PEA ACM 0.008077 0.40617 3.01811
38 1G8S MET 0.002196 0.4168 3.04348
39 4LTN FMN 0.03028 0.41702 3.04569
40 1OAA OAA 0.02952 0.41757 3.0888
41 2Q8H TF4 0.003745 0.4291 3.1941
42 4KXV TDP DX5 0.003942 0.4553 3.21932
43 4WBD CIT 0.002785 0.42686 3.21932
44 4HA6 FAD 0.04289 0.41808 3.21932
45 1ITZ TPP 0.02221 0.40262 3.21932
46 2X2T GAL NGA 0.000554 0.40714 3.26797
47 1NW5 SAM 0.008624 0.41632 3.44828
48 1I2B UPG 0.004953 0.46388 3.46535
49 1I2B NAD 0.004953 0.46388 3.46535
50 1I2B USQ 0.004953 0.46388 3.46535
51 2W3L DRO 0.005779 0.42029 3.47222
52 2TPL HPP 0.01386 0.41494 3.50877
53 1WUR 8DG 0.01944 0.40373 3.63636
54 1LVL FAD 0.01683 0.42955 3.71179
55 1YOA FMN 0.01333 0.41966 3.77358
56 2Q7V FAD 0.04627 0.41486 4
57 1COY FAD 0.01338 0.4472 4.02414
58 3UOY NAP 0.0482 0.43118 4.02414
59 4AAW R84 0.04987 0.40933 4.13943
60 1UKW FAD 0.03588 0.40811 4.22164
61 2CSN CKI 0.004339 0.43812 4.3771
62 1D6H COA 0.02279 0.42309 4.39277
63 1VDC FAD 0.03094 0.41972 4.5045
64 2QA1 FAD 0.04334 0.41293 4.62777
65 1I8T FAD 0.03559 0.42177 4.63215
66 1PFK FBP 0.005982 0.41054 4.6875
67 4PLG OXM 0.008884 0.43733 4.79042
68 4PLG NAI 0.008884 0.43733 4.79042
69 3PJU C2E 0.003062 0.44659 4.81928
70 2H6T IVA VAL VAL STA ALA STA 0.007806 0.41446 4.82897
71 4C0X FMN 0.006317 0.4321 4.92611
72 4C0X AQN 0.008229 0.4321 4.92611
73 3VHZ L2P GLC MAN SGA 0.04545 0.42181 4.96183
74 1RYI GOA 0.0009279 0.47628 4.97382
75 4NTD FAD 0.00457 0.45223 5
76 3P0F BAU 0.002965 0.43086 5.05051
77 1JGS SAL 0.001519 0.4684 5.07246
78 3S9K CIT 0.0003886 0.52261 5.08475
79 2YVF FAD 0.0385 0.42236 5.14706
80 2YVF NAD 0.03955 0.42236 5.14706
81 2XVE FAD 0.04466 0.41965 5.17241
82 1VQ2 DDN 0.01583 0.40086 5.18135
83 4MIG G3F 0.02677 0.43406 5.24691
84 1OLS TDP 0.03206 0.41661 5.25
85 1ZMD NAI 0.04091 0.40317 5.27426
86 1Y1A GSH 0.001213 0.48358 5.46448
87 3C1O NAP 0.006301 0.42916 5.60748
88 3NTA FAD 0.04847 0.41382 5.6338
89 4TSK NDP 0.01268 0.44488 5.71429
90 4B16 NAG 0.00329 0.44081 6.01504
91 1FS5 16G 0.005042 0.42485 6.01504
92 1B8U NAD 0.01213 0.41141 6.07903
93 3R51 MMA 0.009664 0.40983 6.25
94 4PO2 ASN ARG LEU LEU LEU THR GLY 0.009332 0.42136 6.38298
95 4IOK ADP 0.04295 0.40355 6.63984
96 4IOK XPO 0.03639 0.40355 6.63984
97 1FMB HYB 0.004119 0.41999 6.73077
98 6FIV 3TL 0.01007 0.40545 7.07965
99 3F81 STT 0.0004317 0.47292 7.10383
100 1QS0 TDP 0.002311 0.44189 7.24346
101 1TIW FAD 0.04254 0.40542 7.24346
102 1TIW TFB 0.04254 0.40542 7.24346
103 4O8A 2OP 0.013 0.40379 7.24346
104 1GVF PGH 0.003597 0.41442 7.34266
105 2WE5 ADP 0.009895 0.40577 7.41935
106 3S5W FAD 0.04545 0.40771 7.44467
107 3SQG COM 0.003077 0.44223 7.52688
108 1ZK7 FAD 0.02308 0.43612 8.65191
109 1NZY BCA 0.02275 0.40765 8.92193
110 3Q9T FAY 0.0354 0.40932 9.05433
111 3R35 4CO 0.02795 0.40708 9.27152
112 1EP2 ORO 0.01951 0.41782 9.57854
113 1U7Z PMT 0.03673 0.40361 9.73451
114 1SS4 CIT 0.0001398 0.53515 9.80392
115 1SS4 GSH 0.001081 0.4848 9.80392
116 3L1N PLM 0.0172 0.40111 10.3093
117 3QV1 NAD 0.01137 0.42301 10.9756
118 2BZ1 TAU 0.001918 0.46319 11.2245
119 2VBQ BSJ 0.0152 0.42299 11.5152
120 1DLJ UGA 0.03885 0.41624 13.4328
121 3IB8 AMP 0.009083 0.4074 13.9394
122 2NS1 ADP 0.01127 0.42861 14.6552
123 1EZV SMA 0.02477 0.40463 14.8649
124 2ZJ3 G6P 0.001126 0.45581 15.2
125 2F5Z FAD 0.04374 0.4208 15.625
126 3TA2 ATP 0.03462 0.40538 16.9492
127 1E6E FAD 0.03987 0.41551 17.1875
128 1BTN I3P 0.002654 0.46463 17.9245
Pocket No.: 2; Query (leader) PDB : 2P4Q; Ligand: FLC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2p4q.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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