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Receptor
PDB id Resolution Class Description Source Keywords
4QAC 2.1 Å NON-ENZYME: BINDING X-RAY STRUCTURE OF ACETYLCHOLINE BINDING PROTEIN (ACHBP) IN WITH 4-(4-METHYLPIPERIDIN-1-YL)-6-(4-(TRIFLUOROMETHYL)PHENYP YRIMIDIN-2-AMINE LYMNAEA STAGNALIS ACETYLCHOLINE-BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR COOPERATIVE INTERACTIONS OF SU 2-AMINOPYRIMIDINES WITH THE ACETYLCHOLINE BINDING P PROC.NATL.ACAD.SCI.USA V. 111 10749 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG H:302;
J:301;
G:301;
A:303;
D:303;
B:302;
I:303;
E:301;
F:303;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
PO4 A:301;
F:301;
D:302;
F:302;
I:302;
I:301;
A:302;
D:301;
B:301;
H:301;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
KK3 E:302;
H:303;
I:304;
F:304;
G:302;
D:304;
B:303;
C:301;
A:304;
J:302;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 Kd = 0.0004 uM
336.355 C17 H19 F3 N4 CC1CC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QAC 2.1 Å NON-ENZYME: BINDING X-RAY STRUCTURE OF ACETYLCHOLINE BINDING PROTEIN (ACHBP) IN WITH 4-(4-METHYLPIPERIDIN-1-YL)-6-(4-(TRIFLUOROMETHYL)PHENYP YRIMIDIN-2-AMINE LYMNAEA STAGNALIS ACETYLCHOLINE-BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR COOPERATIVE INTERACTIONS OF SU 2-AMINOPYRIMIDINES WITH THE ACETYLCHOLINE BINDING P PROC.NATL.ACAD.SCI.USA V. 111 10749 2014
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 4QAC Kd = 0.0004 uM KK3 C17 H19 F3 N4 CC1CCN(CC1....
2 1UW6 Kd = 45.2 nM NCT C10 H14 N2 C[N@@]1CCC....
3 3WTM Kd = 0.1 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
4 5J5G Kd = 0.03 uM 6GF C23 H22 N6 O COc1ccc(cc....
5 3WTN Kd = 0.091 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
6 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
7 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
8 3ZDG Ki = 0.079 uM XRX C9 H20 N2 O2 C[C@H](CCO....
9 5J5I Kd = 0.13 uM 6GM C22 H20 N6 O c1ccnc(c1)....
10 5J5F Kd = 0.33 uM 6GH C20 H18 N6 S c1ccnc(c1)....
11 3ZDH Ki = 0.045 uM XRS C10 H19 N3 O C[C@H](CCO....
12 3WTL Kd = 0.092 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
13 3WTO Kd = 0.119 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
14 3WTJ Kd = 0.297 uM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 4QAC Kd = 0.0004 uM KK3 C17 H19 F3 N4 CC1CCN(CC1....
2 1UW6 Kd = 45.2 nM NCT C10 H14 N2 C[N@@]1CCC....
3 3WTM Kd = 0.1 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
4 5J5G Kd = 0.03 uM 6GF C23 H22 N6 O COc1ccc(cc....
5 3WTN Kd = 0.091 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
6 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
7 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
8 3ZDG Ki = 0.079 uM XRX C9 H20 N2 O2 C[C@H](CCO....
9 5J5I Kd = 0.13 uM 6GM C22 H20 N6 O c1ccnc(c1)....
10 5J5F Kd = 0.33 uM 6GH C20 H18 N6 S c1ccnc(c1)....
11 3ZDH Ki = 0.045 uM XRS C10 H19 N3 O C[C@H](CCO....
12 3WTL Kd = 0.092 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
13 3WTO Kd = 0.119 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
14 3WTJ Kd = 0.297 uM TH4 C10 H9 Cl N4 S c1cc(ncc1C....
15 5AFK ic50 = 132 uM 5VU C11 H12 F2 N2 O c1cc(c(cc1....
16 5AFN ic50 = 34 uM OJD C12 H15 N O c1ccc(cc1)....
17 5AFJ ic50 = 42 uM 42R C13 H14 Br N O2 C[C@@]1(CN....
18 5AFL ic50 = 398 uM FHV C12 H16 N2 O Cc1cccc(c1....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 2XYT Ki = 509.2 nM TC9 C37 H42 N2 O6 C[N@H+]1CC....
2 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
3 4QAC Kd = 0.0004 uM KK3 C17 H19 F3 N4 CC1CCN(CC1....
4 1UW6 Kd = 45.2 nM NCT C10 H14 N2 C[N@@]1CCC....
5 3WTM Kd = 0.1 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
6 5J5G Kd = 0.03 uM 6GF C23 H22 N6 O COc1ccc(cc....
7 3WTN Kd = 0.091 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
8 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
9 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
10 5AFH - L0B C22 H27 N O2 CN1[C@@H](....
11 5OUH - L0B C22 H27 N O2 CN1[C@@H](....
12 5AFK ic50 = 132 uM 5VU C11 H12 F2 N2 O c1cc(c(cc1....
13 5AFN ic50 = 34 uM OJD C12 H15 N O c1ccc(cc1)....
14 4UXU - MLK C37 H50 N2 O10 CC[N@]1C[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KK3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KK3 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: 90
This union binding pocket(no: 1) in the query (biounit: 4qac.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1UYY BGC BGC None
2 1KGI T4A None
3 5KJW 53C 1.84332
4 2NZ2 CIR 1.84332
5 4XCB AKG 2.30415
6 4UYW H1S 2.30415
7 5J75 6GQ 2.30415
8 6GPA GAL 2.30415
9 1RYD GLC 2.76498
10 3ZF8 GDP 2.76498
11 4TR9 38D 2.76498
12 2IUW AKG 2.76498
13 3K5I ADP 2.76498
14 4IEN GDP 3.06748
15 1GT4 UNA 3.14465
16 3AVR OGA 3.22581
17 2YKL NLD 3.22581
18 4J25 OGA 3.22581
19 5V1B 8UY 3.22581
20 4FE2 AIR 3.22581
21 3TW1 AHN 3.22581
22 1VMK GUN 3.22581
23 2GQS C2R 3.22581
24 4BG4 ADP 3.22581
25 1S5O 152 3.68664
26 5HV0 AKG 3.68664
27 4LIT AKG 3.68664
28 2XZ9 PYR 3.68664
29 2CYB TYR 3.68664
30 4L9Z OXL 3.68664
31 4K55 H6P 4.03226
32 5L2R MLA 4.14747
33 4WOE ADP 4.14747
34 2YNE NHW 4.14747
35 2YNE YNE 4.14747
36 1G51 AMP 4.14747
37 5F7J ADE 4.14747
38 5OCG 9R5 4.2328
39 5DYO FLU 4.24528
40 5K21 6QF 4.25532
41 5F6U 5VK 4.4586
42 4KBA 1QM 4.53172
43 5VAD PRO 4.60829
44 3QPB URA 4.60829
45 5TUF TDC 4.60829
46 5EPA AKG 4.60829
47 2Z3U CRR 5.06912
48 2PNC CLU 5.06912
49 3P3Z P3Z 5.06912
50 2FCU AKG 5.06912
51 1F9V ADP 5.52995
52 1Z03 OCH 5.52995
53 2AGC DAO 5.55556
54 4M26 AKG 5.99078
55 1Y7P RIP 5.99078
56 3JU6 ANP 5.99078
57 1ELI PYC 6.91244
58 5EJL C2E 7.25806
59 1GPM AMP 7.37327
60 1YP4 ADP 7.37327
61 4DDY DN6 7.37327
62 4RYV ZEA 7.74194
63 3CBC DBS 8.08081
64 1XL8 152 8.29493
65 1CT9 AMP 8.29493
66 4S1D 41M 8.41121
67 5Z5I XYP 8.75576
68 5N0L ILE 8.80503
69 4LO2 GAL BGC 8.84354
70 5FUI APY 9.21659
71 4RF7 ARG 9.21659
72 4CNK MEU 9.21659
73 6FA4 D1W 9.24856
74 6GMR F4K 9.27835
75 4NS0 PIO 10.5263
76 1SDW IYT 10.5991
77 5HWV MBN 10.7692
78 5OM2 DXT 11.0599
79 2XG5 EC5 11.0599
80 2XG5 EC2 11.0599
81 1C5C TK4 11.5207
82 5C5T AKG 12.4424
83 2AZ5 307 12.8378
84 5XIO HFG 12.9032
85 6GNO XDI 14.8148
86 3NZ1 3NY 15.2074
87 6DZN AE3 15.6682
88 2VFT SOR 17.9724
89 1OFL NGK GCD 18.4332
90 4M1U A2G MBG 32.8571
Pocket No.: 2; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 4qac.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1HFU NAG NDG 1.38249
2 4OPC FDA 2.30415
3 3A16 PXO 2.76498
4 5EW9 5VC 2.76498
5 1VHW ADN 2.76498
6 4K10 NI9 3.03867
7 5YJS SAL 3.22581
8 5WSY 7UC 3.46821
9 5W10 CMP 3.58974
10 3KB6 LAC 4.14747
11 3PE2 E1B 4.14747
12 4MZU TDR 5.06912
13 2NZ5 226 5.52995
14 4RD0 GDP 5.99078
15 5CX8 RP3 7.8341
16 2VGK REZ 11.9816
17 4XMF HSM 13.0435
18 5Z20 OXM 17.5115
Pocket No.: 3; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: 43
This union binding pocket(no: 3) in the query (biounit: 4qac.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3KFF XBT None
2 3KFF ZBT None
3 2OVD DAO None
4 5H9P TD2 None
5 4DYG MES 1.38249
6 4FFG 0U8 2.30415
7 1Y42 TYR 2.30415
8 1Q11 TYE 2.76498
9 4TS1 TYR 2.76498
10 3MVH WFE 2.76498
11 3DLS ADP 3.22581
12 4MOB ADP 3.22581
13 2PZE ATP 3.22581
14 5L83 ASP TRP GLU ILE VAL 3.57143
15 5JJU AMP 3.68664
16 4L3L 5FI 3.68664
17 2WSA MYA 4.14747
18 2WSA 646 4.14747
19 2R68 SUP 4.14747
20 3RWP ABQ 4.50161
21 1OS7 AKG 5.06912
22 4UOX PUT 5.06912
23 4IAW LIZ 5.31915
24 3CF6 SP1 5.52995
25 3ACL 3F1 5.52995
26 1C9K 5GP 5.55556
27 2GJ5 VD3 5.55556
28 1YFS ALA 5.99078
29 6EWZ APC 5.99078
30 2G30 ALA ALA PHE 6.91244
31 5TFZ 7BC 6.91244
32 1MUU SUC 7.37327
33 5X7Q GLC GLC GLC GLC GLC 7.37327
34 1U6R ADP 7.37327
35 4YZ5 SLT 7.8341
36 2QL9 CIT 8.24742
37 2JIG PD2 8.75576
38 3FW4 CAQ 8.98876
39 4OCT AKG 9.67742
40 4L4J NAG NAG BMA MAN NAG 10.5991
41 4N14 WR7 13.3641
42 1TT8 PHB 20.122
43 3H0L ADP 22.1198
Pocket No.: 4; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: 14
This union binding pocket(no: 4) in the query (biounit: 4qac.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4CS4 AXZ 1.38249
2 1M5B BN1 1.38249
3 5N87 N66 3.68664
4 6F6D AKG 3.68664
5 4Z87 GDP 4.14747
6 5W4W 9WG 4.53172
7 5IXG OTP 4.73373
8 2AG4 OLA 4.87805
9 1GTE FAD 5.06912
10 2IMP LAC 5.52995
11 1D8C GLV 6.45161
12 5WL1 D3D 7.07071
13 5LHT TIH 7.8341
14 5LXT GTP 9.67742
Pocket No.: 5; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: 8
This union binding pocket(no: 5) in the query (biounit: 4qac.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3NOJ PYR None
2 1Q19 SSC 3.22581
3 5GQX GLC GLC GLC GLC 3.22581
4 5TZO 7V7 4.25532
5 1PVC ILE SER GLU VAL 7.37327
6 4YRI 4JH 7.8341
7 1QKQ MAN 14.7887
8 2IF8 ADP 15.6682
Pocket No.: 6; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: 36
This union binding pocket(no: 6) in the query (biounit: 4qac.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4MNS 2AX 1.25786
2 5AIP 4HP 1.36986
3 1P0Z FLC 1.52672
4 1NKI PPF 2.22222
5 3WXL ADP 2.30415
6 3QXV MTX 2.38095
7 5G48 1FL 2.76498
8 5EO8 TFU 2.76498
9 2C5S AMP 2.76498
10 2VWT PYR 2.76498
11 5N2D 8J8 2.77778
12 2P7Q GG6 3.00752
13 3N2O AG2 3.22581
14 4YVN EBS 3.22581
15 1X0P FAD 3.4965
16 3NKS ACJ 3.68664
17 3E85 BSU 3.79747
18 3ZJX BOG 4.14747
19 1OIJ AKG 4.14747
20 4U0W 16G 4.14747
21 2AG4 LP3 4.87805
22 2FUE M1P 5.52995
23 4B5W PYR 5.99078
24 4YJK URA 5.99078
25 2RDE C2E 6.45161
26 3DLG GWE 6.91244
27 5WL1 CUY 7.07071
28 2GC0 PAN 7.44681
29 3KYF 5GP 5GP 7.8341
30 5LUN OGA 7.8341
31 4ZTD ALA GLY ALA GLY ALA 8.29493
32 5Y4R C2E 10.1382
33 3RF4 FUN 10.3448
34 4QXB OGA 13.2353
35 4RT1 C2E 15.1786
36 3G08 FEE 31.3131
Pocket No.: 7; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: 14
This union binding pocket(no: 7) in the query (biounit: 4qac.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3LKJ LKJ None
2 3TCT 3MI None
3 4CS4 ANP 1.38249
4 5MW4 5JU 2.30415
5 5LYH 7B8 2.59067
6 1Y9Q MED 3.125
7 3E9I XAH 3.22581
8 2J3M PRI 4.02098
9 4YUW S4M 4.14747
10 4YUW 4JU 4.14747
11 4XTX 590 4.14747
12 4YEF 4CQ 5.61798
13 5ML3 DL3 9.39597
14 2DXU BT5 11.9816
Pocket No.: 8; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: 15
This union binding pocket(no: 8) in the query (biounit: 4qac.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2QQC AG2 None
2 4TWP AXI 1.84332
3 4BXF AKG 3.22581
4 2J5B TYE 5.06912
5 2UUU PL3 5.52995
6 5DEY 59T 6.45161
7 5X2N ALA 6.91244
8 5U98 1KX 7.07071
9 4G31 0WH 7.8341
10 5D9G GLU ASN LEU TYR PHE GLN 8.75576
11 2CYC TYR 9.21659
12 2Y8L ADP 9.67742
13 4CCN OGA 10.1382
14 4Y3O OGA 10.1382
15 3A7R LAQ 21.659
Pocket No.: 9; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: 11
This union binding pocket(no: 9) in the query (biounit: 4qac.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1C96 FLC 3.22581
2 2VVM PRO 3.22581
3 5ZMY TAR 3.22581
4 5N17 8FK 4.34783
5 4AZC NGW 4.60829
6 6FXR AKG 4.87465
7 4XPQ FUL 5.06912
8 4WCX MET 5.06912
9 2F7A BEZ 6.45161
10 4L4V 1VY 7.38916
11 4WO4 JLS 8.29493
Pocket No.: 10; Query (leader) PDB : 4QAC; Ligand: KK3; Similar sites found with APoc: 2
This union binding pocket(no: 10) in the query (biounit: 4qac.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6C5F 7L9 None
2 6ACS CIT 3.22581
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