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Receptor
PDB id Resolution Class Description Source Keywords
3UZY 1.83 Å EC: 1.3.1.3 CRYSTAL STRUCTURE OF 5BETA-REDUCTASE (AKR1D1) E120H MUTANT I WITH NADP+ AND 5BETA-DIHYDROTESTOSTERONE HOMO SAPIENS ALDO-KETO REDUCTASE STEROID AND BILE ACID METABOLISM CATALTETRAD MUTANT TIM BARREL OXIDOREDUCTASE
Ref.: CONVERSION OF HUMAN STEROID 5BETA-REDUCTASE (AKR1D1 3β-HYDROXYSTEROID DEHYDROGENASE BY SINGLE POIN MUTATION E120H: EXAMPLE OF PERFECT ENZYME ENGINEERI J.BIOL.CHEM. V. 287 16609 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BDT A:501;
B:501;
Valid;
Valid;
none;
none;
Ki = 47.1 uM
290.44 C19 H30 O2 C[C@]...
CL A:601;
B:601;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
NAP A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CAQ 2.2 Å EC: 1.3.1.3 CRYSTAL STRUCTURE OF 5BETA-REDUCTASE (AKR1D1) IN COMPLEX WIT HOMO SAPIENS 5B-REDUCTASE 5BETA-REDUCTASE 5B-RED AKR1D1 AKR ALDO-KETREDUCTASE NADP ANDROSTENEDIONE NADPH 5B-DHP SUBSTRATE INHIBITION BILE ACID CATABOLISM CYTOPLASM DISEASE MUTATIMETABOLISM OXIDOREDUCTASE STEROID METABOLISM
Ref.: CRYSTAL STRUCTURES OF HUMAN DELTA4-3-KETOSTEROID 5BETA-REDUCTASE (AKR1D1) REVEAL THE PRESENCE OF AN ALTERNATIVE BINDING SITE RESPONSIBLE FOR SUBSTRATE INHIBITION (DAGGER) (,) (DOUBLE DAGGER). BIOCHEMISTRY V. 47 13537 2008
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UZZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3DOP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 3CMF - PDN C21 H26 O5 C[C@]12CC(....
4 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
9 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 3COT - STR C21 H30 O2 CC(=O)[C@H....
11 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
12 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
13 3UZX - AOX C19 H30 O2 C[C@]12CC[....
14 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
70% Homology Family (99)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1XF0 - ASD C19 H26 O2 C[C@]12CCC....
2 4XVE ic50 = 2.9 uM WDS C24 H28 N4 O2 S CCCCCN1C(=....
3 1S1R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4FAM ic50 = 0.013 uM 0SZ C16 H15 N O4 S c1ccc2c(c1....
5 4YVV ic50 = 3.72 uM GBM C23 H28 Cl N3 O5 S COc1ccc(cc....
6 4WDU ic50 = 2.6 uM WDU C11 H8 Cl2 N4 O3 c1cc(ccc1C....
7 4DBS ic50 = 0.08 uM 0HV C17 H12 N2 O4 c1ccc2c(c1....
8 4WDX - WDX C17 H22 N2 O2 Cc1ccc2c(c....
9 4DBW ic50 = 0.1 uM 511 C18 H14 Cl N O4 COc1ccc2c(....
10 4WDT ic50 = 0.29 uM WDT C12 H9 N O5 S c1ccc(cc1)....
11 1RY8 - RUT C27 H30 O16 C[C@H]1[C@....
12 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4FAL ic50 = 0.05 uM 0T0 C17 H18 N2 O3 S CNC(=O)c1c....
14 4ZFC ic50 = 19.62 uM GCZ C15 H21 N3 O3 S Cc1ccc(cc1....
15 4H7C ic50 = 0.088 uM 10H C16 H20 N2 O3 S C[C@@H]1CC....
16 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
17 1RY0 - PG2 C20 H32 O5 CCCCC[C@@H....
18 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
19 4YVX ic50 = 0.85 uM GMR C24 H34 N4 O5 S CCC1=C(CN(....
20 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
21 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
22 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
23 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
24 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
25 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
26 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
29 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
30 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
32 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
33 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
34 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
35 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
36 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
37 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
38 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
39 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
40 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
41 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
42 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
43 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
44 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
45 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
46 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
47 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
48 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
49 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
50 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
51 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
52 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
53 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
54 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
55 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
56 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
57 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
58 3CMF - PDN C21 H26 O5 C[C@]12CC(....
59 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
60 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
62 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
63 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
64 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 3COT - STR C21 H30 O2 CC(=O)[C@H....
66 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
67 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
68 3UZX - AOX C19 H30 O2 C[C@]12CC[....
69 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
70 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
71 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
72 2IPF - FFA C19 H28 O2 C[C@]12CC[....
73 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
74 2IPG - FFA C19 H28 O2 C[C@]12CC[....
75 2P5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
76 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
77 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
78 4L1W - STR C21 H30 O2 CC(=O)[C@H....
79 4L1X - STR C21 H30 O2 CC(=O)[C@H....
80 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
81 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
82 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
83 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
84 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
85 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
86 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
87 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
88 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
89 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
90 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
91 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
92 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
93 1Q5M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
94 1Q13 - TES C19 H28 O2 C[C@]12CC[....
95 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
96 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
97 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
98 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
99 1AFS - TES C19 H28 O2 C[C@]12CC[....
50% Homology Family (234)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 1XF0 - ASD C19 H26 O2 C[C@]12CCC....
2 4XVE ic50 = 2.9 uM WDS C24 H28 N4 O2 S CCCCCN1C(=....
3 1S1R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4FAM ic50 = 0.013 uM 0SZ C16 H15 N O4 S c1ccc2c(c1....
5 4YVV ic50 = 3.72 uM GBM C23 H28 Cl N3 O5 S COc1ccc(cc....
6 4WDU ic50 = 2.6 uM WDU C11 H8 Cl2 N4 O3 c1cc(ccc1C....
7 4DBS ic50 = 0.08 uM 0HV C17 H12 N2 O4 c1ccc2c(c1....
8 4WDX - WDX C17 H22 N2 O2 Cc1ccc2c(c....
9 4DBW ic50 = 0.1 uM 511 C18 H14 Cl N O4 COc1ccc2c(....
10 4WDT ic50 = 0.29 uM WDT C12 H9 N O5 S c1ccc(cc1)....
11 1RY8 - RUT C27 H30 O16 C[C@H]1[C@....
12 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4FAL ic50 = 0.05 uM 0T0 C17 H18 N2 O3 S CNC(=O)c1c....
14 4ZFC ic50 = 19.62 uM GCZ C15 H21 N3 O3 S Cc1ccc(cc1....
15 4H7C ic50 = 0.088 uM 10H C16 H20 N2 O3 S C[C@@H]1CC....
16 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
17 1RY0 - PG2 C20 H32 O5 CCCCC[C@@H....
18 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
19 4YVX ic50 = 0.85 uM GMR C24 H34 N4 O5 S CCC1=C(CN(....
20 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
21 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
22 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
23 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
24 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
25 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
26 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
33 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
36 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
37 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
38 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
39 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
40 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
41 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
42 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
43 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
44 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
45 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
46 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
47 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
48 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
49 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
50 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
51 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
52 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
53 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
54 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
55 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
56 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
57 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
58 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
59 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
60 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
62 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
63 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
64 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
65 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
66 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 5OUJ ic50 = 0.35 uM AW8 C20 H15 Cl F N3 O3 CC1=Nc2c(c....
68 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
70 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
72 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
73 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
74 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
75 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
76 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
77 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
78 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
80 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
81 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
82 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
84 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
85 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
86 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
87 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
88 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
89 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
90 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
91 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
92 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
93 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
94 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
95 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
96 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
97 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
98 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
99 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
100 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
101 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
102 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
103 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
104 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
105 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
106 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
107 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
108 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
109 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
110 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
111 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
112 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
113 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
114 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
115 5OUK ic50 = 0.26 uM AVT C21 H16 F N3 O4 CC1=Nc2c(c....
116 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
117 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
118 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
119 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
120 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
121 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
122 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
123 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
124 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
125 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
126 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
127 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
128 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
129 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
130 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
131 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
132 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
133 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
134 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
135 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
136 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
137 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
138 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
139 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
140 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
141 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
142 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
143 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
144 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
145 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
146 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
147 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
148 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
149 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
150 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
151 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
152 3UZZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
153 3DOP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
154 3CMF - PDN C21 H26 O5 C[C@]12CC(....
155 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
156 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
157 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
158 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
159 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
160 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
161 3COT - STR C21 H30 O2 CC(=O)[C@H....
162 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
163 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
164 3UZX - AOX C19 H30 O2 C[C@]12CC[....
165 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
166 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
167 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
168 2IPF - FFA C19 H28 O2 C[C@]12CC[....
169 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
170 2IPG - FFA C19 H28 O2 C[C@]12CC[....
171 2P5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
172 3WG6 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
173 5Z6T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
174 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
175 5AZ1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
176 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
177 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
178 4L1W - STR C21 H30 O2 CC(=O)[C@H....
179 4L1X - STR C21 H30 O2 CC(=O)[C@H....
180 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
181 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
182 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
183 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
184 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
185 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
186 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
187 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
188 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
189 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
190 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
191 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
192 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
193 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
194 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
195 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
196 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
197 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
198 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
199 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
200 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
201 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
203 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
204 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
205 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
206 1Q5M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
207 1Q13 - TES C19 H28 O2 C[C@]12CC[....
208 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
209 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
210 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
211 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
212 2BGS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
213 2VDG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
214 1ZGD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
215 5JH2 - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
216 4IJR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
217 4H8N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
218 3H7R Kd = 584 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
219 1VBJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
220 5ZCM - NDP DTT n/a n/a
221 1VP5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
222 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
223 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
224 1M9H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
225 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
226 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
227 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
228 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
229 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
230 4OTK - MLI C3 H2 O4 C(C(=O)[O-....
231 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
232 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
233 1AFS - TES C19 H28 O2 C[C@]12CC[....
234 3KRB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BDT; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 BDT 1 1
2 DHT 1 1
3 CI2 0.602941 0.78125
4 3KL 0.551282 0.805556
5 5SD 0.536232 0.78125
6 ANO 0.536232 0.78125
7 AON 0.530303 0.935484
8 AOM 0.530303 0.935484
9 ENM 0.472527 0.659091
Ligand no: 2; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CAQ; Ligand: NDP; Similar sites found with APoc: 79
This union binding pocket(no: 1) in the query (biounit: 3caq.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 6F7X MFU None
2 5FJJ MAN 1.22699
3 6CB2 OLC 1.36519
4 3K5I AIR 1.53374
5 4UYW H1S 1.84049
6 1Q19 SSC 1.84049
7 1W31 SHO 2.14724
8 6BR9 6OU 2.14724
9 6GVD FDK 2.14724
10 5GJO PLP 2.14724
11 4CSD MFU 2.20588
12 4DDY DN6 2.28137
13 5C1M OLC 2.4
14 4UFH GIF 2.45399
15 4XZ3 ACP 2.6087
16 5NM7 GLY 2.63158
17 3OQJ 3CX 2.72374
18 4D4U FUC 2.85714
19 5FUI APY 3.0303
20 5G3L SIA 3.0303
21 3T1A 5MA 3.06748
22 5AHN IMP 3.37423
23 3KCC CMP 3.46154
24 6D1U MAL 3.68098
25 4UIN QI9 3.73832
26 1VKJ A3P 3.85965
27 3K6V CIT 3.98773
28 2ZBA ZBA 3.98773
29 2P69 PLP 4.24837
30 4DFU QUE 4.34783
31 2ZL4 ALA ALA ALA ALA 4.59184
32 3ESS 18N 4.78261
33 4G86 BNT 4.92958
34 4RL4 PPV 5.18868
35 3RS8 ALA TRP LEU PHE GLU ALA 5.21472
36 2NZ5 226 5.21472
37 4LHD GLY 5.21472
38 2PLK P3D 5.52147
39 1JH7 UVC 5.82011
40 1GQG DCD 5.82822
41 3BD9 A3P 6.13497
42 4IF4 BEF 6.73077
43 4IFP MAL 6.74847
44 4XR8 MAL 6.74847
45 1Y4C GLC GLC 6.74847
46 3H4Z GLC GLC 6.74847
47 5BJZ MAL 6.74847
48 3DM0 GLC GLC 6.74847
49 4YS9 MAL 6.74847
50 1YTV MAL 7.14286
51 3RK0 AMP 7.173
52 5T96 79J 7.36196
53 3H0A 9RA 7.72059
54 4MG7 27H 7.84314
55 5NGZ 2BG 8.12183
56 4K6B GLU 10.559
57 4CQK PIO 10.6383
58 3K0T BGC 11.0429
59 3I7V B4P 11.194
60 3ICT ADP 11.3497
61 3Q2K HP7 12.2699
62 4K7O EKZ 13.0952
63 1KC7 PPR 13.1902
64 3SJK LYS PRO VAL LEU ARG THR ALA 14.2105
65 5T79 NDP 17.4847
66 2BP1 NDP 21.3889
67 2BP1 FLC 21.3889
68 1JOC ITP 21.6
69 1GVE NAP 23.2416
70 1PZ1 NAP 23.3129
71 2C91 NAP 23.3728
72 2C91 TLA 23.3728
73 3EAU PDN 30.9816
74 3EAU NDP 30.9816
75 4JTA NAP 30.9816
76 1EXB NDP 30.9816
77 1YNQ NDP 38.1703
78 1PZ0 NAP 40.7051
79 1LQA NDP 41.1043
Pocket No.: 2; Query (leader) PDB : 3CAQ; Ligand: NDP; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 3caq.bio2) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 1S20 TLA 2.14724
2 4M52 M52 2.14724
3 4DE2 DN3 2.28137
4 4J51 N75 2.76074
5 3EZ2 ADP 2.76074
6 3W21 AKG 2.9304
7 2F2G HMH 3.16742
8 3C4M MAL 3.37423
9 2OFW ADX 4.32692
10 5HJQ I3P 4.90798
11 4RI6 GSH 5.11628
12 4XZ9 G3P 5.38117
13 2H04 4UN 5.43131
14 1DQX BMP 5.61798
15 6BYF CIT 5.88235
16 5LOF MAL 7.05521
17 4LS3 HIS 7.50751
18 1GPM AMP 9.5092
19 4MN7 SME 10.0671
20 4RDN 6MD 13.1737
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