Receptor
PDB id Resolution Class Description Source Keywords
1ZOA 1.74 Å EC: 1.14.14.1 CRYSTAL STRUCTURE OF A328V MUTANT OF THE HEME DOMAIN OF P450 N-PALMITOYLGLYCINE BACILLUS MEGATERIUM CYTOCHROME P-450 HEMEPROTEIN A328V OXIDOREDUCTASE
Ref.: A SINGLE ACTIVE-SITE MUTATION OF P450BM-3 DRAMATICA ENHANCES SUBSTRATE BINDING AND RATE OF PRODUCT FORM BIOCHEMISTRY V. 50 8333 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
140 A:1470;
B:1471;
Valid;
Valid;
none;
none;
Kd = 45 nM
313.475 C18 H35 N O3 CCCCC...
GOL B:1480;
B:1481;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HEM A:471;
B:471;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MES B:1490;
B:1491;
Invalid;
Invalid;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZOA 1.74 Å EC: 1.14.14.1 CRYSTAL STRUCTURE OF A328V MUTANT OF THE HEME DOMAIN OF P450 N-PALMITOYLGLYCINE BACILLUS MEGATERIUM CYTOCHROME P-450 HEMEPROTEIN A328V OXIDOREDUCTASE
Ref.: A SINGLE ACTIVE-SITE MUTATION OF P450BM-3 DRAMATICA ENHANCES SUBSTRATE BINDING AND RATE OF PRODUCT FORM BIOCHEMISTRY V. 50 8333 2011
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1JPZ Kd = 262 nM 140 C18 H35 N O3 CCCCCCCCCC....
2 3EKD Kd = 7.4 uM PAM C16 H30 O2 CCCCCCC=C/....
3 4KEW Kd = 1.67 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
4 4HGG - SYN C8 H8 C=Cc1ccccc....
5 4DTW Kd = 80 uM SRO C10 H12 N2 O c1cc2c(cc1....
6 4KEY Kd = 0.212 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
7 4O4P - 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
8 4HGH - SYN C8 H8 C=Cc1ccccc....
9 4DTZ Kd = 8.9 uM LDP C8 H11 N O2 c1cc(c(cc1....
10 5DYZ Kd = 0.54 uM 140 C18 H35 N O3 CCCCCCCCCC....
11 4DUB Kd = 1.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
12 3BEN Kd = 0.32 uM LEH C21 H37 N3 O3 CC(C)C[C@@....
13 5JQ2 - 140 C18 H35 N O3 CCCCCCCCCC....
14 4HGI - SYN C8 H8 C=Cc1ccccc....
15 4DUF Kd = 3.3 uM SRO C10 H12 N2 O c1cc2c(cc1....
16 3KX3 - 140 C18 H35 N O3 CCCCCCCCCC....
17 4KPA Kd = 0.37 uM 140 C18 H35 N O3 CCCCCCCCCC....
18 4HGF - SYN C8 H8 C=Cc1ccccc....
19 1ZO9 - EPM C21 H41 N O3 S CCCCCCCCCC....
20 4DU2 Kd = 3.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
21 4DUE Kd = 0.7 uM SRO C10 H12 N2 O c1cc2c(cc1....
22 1ZOA Kd = 45 nM 140 C18 H35 N O3 CCCCCCCCCC....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1JPZ Kd = 262 nM 140 C18 H35 N O3 CCCCCCCCCC....
2 3EKD Kd = 7.4 uM PAM C16 H30 O2 CCCCCCC=C/....
3 4KEW Kd = 1.67 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
4 4HGG - SYN C8 H8 C=Cc1ccccc....
5 4DTW Kd = 80 uM SRO C10 H12 N2 O c1cc2c(cc1....
6 4KEY Kd = 0.212 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
7 4O4P - 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
8 4HGH - SYN C8 H8 C=Cc1ccccc....
9 4DTZ Kd = 8.9 uM LDP C8 H11 N O2 c1cc(c(cc1....
10 5DYZ Kd = 0.54 uM 140 C18 H35 N O3 CCCCCCCCCC....
11 4DUB Kd = 1.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
12 3BEN Kd = 0.32 uM LEH C21 H37 N3 O3 CC(C)C[C@@....
13 5JQ2 - 140 C18 H35 N O3 CCCCCCCCCC....
14 4HGI - SYN C8 H8 C=Cc1ccccc....
15 4DUF Kd = 3.3 uM SRO C10 H12 N2 O c1cc2c(cc1....
16 3KX3 - 140 C18 H35 N O3 CCCCCCCCCC....
17 4KPA Kd = 0.37 uM 140 C18 H35 N O3 CCCCCCCCCC....
18 4HGF - SYN C8 H8 C=Cc1ccccc....
19 1ZO9 - EPM C21 H41 N O3 S CCCCCCCCCC....
20 4DU2 Kd = 3.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
21 4DUE Kd = 0.7 uM SRO C10 H12 N2 O c1cc2c(cc1....
22 1ZOA Kd = 45 nM 140 C18 H35 N O3 CCCCCCCCCC....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1JPZ Kd = 262 nM 140 C18 H35 N O3 CCCCCCCCCC....
2 3EKD Kd = 7.4 uM PAM C16 H30 O2 CCCCCCC=C/....
3 4KEW Kd = 1.67 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
4 4HGG - SYN C8 H8 C=Cc1ccccc....
5 4DTW Kd = 80 uM SRO C10 H12 N2 O c1cc2c(cc1....
6 4KEY Kd = 0.212 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
7 4O4P - 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
8 4HGH - SYN C8 H8 C=Cc1ccccc....
9 4DTZ Kd = 8.9 uM LDP C8 H11 N O2 c1cc(c(cc1....
10 5DYZ Kd = 0.54 uM 140 C18 H35 N O3 CCCCCCCCCC....
11 4DUB Kd = 1.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
12 3BEN Kd = 0.32 uM LEH C21 H37 N3 O3 CC(C)C[C@@....
13 5JQ2 - 140 C18 H35 N O3 CCCCCCCCCC....
14 4HGI - SYN C8 H8 C=Cc1ccccc....
15 4DUF Kd = 3.3 uM SRO C10 H12 N2 O c1cc2c(cc1....
16 3KX3 - 140 C18 H35 N O3 CCCCCCCCCC....
17 4KPA Kd = 0.37 uM 140 C18 H35 N O3 CCCCCCCCCC....
18 4HGF - SYN C8 H8 C=Cc1ccccc....
19 1ZO9 - EPM C21 H41 N O3 S CCCCCCCCCC....
20 4DU2 Kd = 3.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
21 4DUE Kd = 0.7 uM SRO C10 H12 N2 O c1cc2c(cc1....
22 1ZOA Kd = 45 nM 140 C18 H35 N O3 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 140; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 140 1 1
2 A9M 0.625 0.871795
3 KTC 0.47619 0.605263
4 1K4 0.45098 0.878049
5 EPM 0.418182 0.833333
6 HL0 0.407407 0.680851
7 HTF 0.407407 0.680851
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZOA; Ligand: 140; Similar sites found: 88
This union binding pocket(no: 1) in the query (biounit: 1zoa.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Q19 SSC 0.006573 0.45533 1.05708
2 1DNP MHF 0.02493 0.42379 1.27389
3 4WBD CIT 0.01557 0.43842 1.47992
4 2ZBA ZBA 0.01742 0.41314 1.52505
5 4YRD 3IT 0.0122 0.42748 1.67131
6 4FFG LBS 0.008485 0.43627 1.90275
7 4LCQ URQ 0.04174 0.4044 1.90275
8 5A0U CHT 0.04494 0.40646 2.32558
9 2PYW SR1 0.03499 0.41335 2.38095
10 4COQ SAN 0.03879 0.4114 2.42915
11 2JE7 XMM 0.02046 0.42516 2.51046
12 3T7V MD0 0.01886 0.42709 2.57143
13 4OCT AKG 0.0135 0.42628 2.7027
14 2BCG GER 0.02394 0.41729 3.09051
15 4MRV HGD 0.02313 0.41051 3.09446
16 1EYQ NAR 0.0453 0.40249 3.15315
17 4URX HXY 0.01212 0.44428 3.17125
18 3AVR OGA 0.0194 0.42744 3.17125
19 3AVS OGA 0.02482 0.41646 3.17125
20 4M26 AKG 0.047 0.40667 3.2967
21 2W3L DRO 0.03032 0.41598 3.47222
22 2ET1 GLV 0.03565 0.4133 3.48259
23 4XAC AKG 0.03803 0.41111 3.57143
24 5DNU KKN 0.04304 0.40819 3.63636
25 4MA7 P2Z 0.007395 0.42234 3.66972
26 2IUW AKG 0.01982 0.42164 3.78151
27 5L8L ADP 0.03806 0.40292 3.85965
28 5JSP DQY 0.02327 0.42236 3.9801
29 3ZUY TCH 0.03446 0.40517 4.02477
30 3W21 AKG 0.03017 0.41608 4.0293
31 2IOR ADP 0.0228 0.4226 4.25532
32 4QDC ASD 0.01225 0.41713 4.35897
33 4IRX INS 0.01638 0.42194 4.39189
34 3AQT RCO 0.02435 0.42024 4.4898
35 4D1J DGJ 0.04569 0.40517 5.074
36 5Y3N 8MF 0.04242 0.40045 5.28541
37 1I06 TZL 0.03495 0.41246 5.55556
38 3B8I OXL 0.03392 0.41873 5.57491
39 3QDK QDK 0.0255 0.42664 5.70825
40 5X20 AOT 0.01551 0.43256 5.76923
41 3RE4 TO1 0.04224 0.40055 6.20155
42 5NBW 8SK 0.02412 0.40958 6.30631
43 2FCU AKG 0.01978 0.42709 6.38978
44 5N18 8HZ 0.02835 0.41461 6.42202
45 4GQP B40 0.02262 0.41782 7.22892
46 2AZ3 CDP 0.04344 0.40728 7.31707
47 2CZL TLA 0.02398 0.42975 7.35294
48 2P9H IPT 0.03866 0.40256 7.43494
49 4EXO PYR 0.0353 0.41414 7.53425
50 5WSY 7UC 0.04646 0.4019 8.09249
51 5DMM HCS 0.0396 0.41021 8.3871
52 2WM4 VGJ 0.009919 0.41807 8.73563
53 4C2W ANP 0.02389 0.41345 9.61539
54 3B99 U51 0.01278 0.4275 9.72516
55 4X5S AZM 0.0488 0.40458 9.91379
56 4XCB AKG 0.03165 0.41482 9.96169
57 3NFD COA 0.04995 0.40021 10.4575
58 5CXX FER 0.01767 0.41643 10.5455
59 2D09 FLV 0.007283 0.44463 10.8108
60 4R78 AMP 0.0472 0.40153 11.0032
61 2VEG PMM 0.01522 0.42772 11.465
62 1IZO PAM 0.02912 0.41276 14.8681
63 1T0S BML 0.0392 0.40587 15.1163
64 3LXI CAM 0.001477 0.48989 15.9145
65 4DVQ 1CA 0.006297 0.44796 18.0124
66 2XBK XBK 0.003517 0.41923 18.8119
67 2WH8 II2 0.005105 0.45276 19.3705
68 4XRZ SI6 0.01523 0.40032 20.5074
69 4C0C WVH 0.0003841 0.44594 20.7709
70 3TIK JKF 0.0009096 0.47614 21.1454
71 4UBS DIF 0.03034 0.41267 21.6285
72 4J6C STR 0.03773 0.40675 21.9512
73 3A51 VDY 0.03168 0.40357 22.3844
74 4L77 CNL 0.001962 0.48023 22.6131
75 4ZE0 VOR 0.003144 0.40766 23.0444
76 3WVS RRM 0.009315 0.40982 23.4414
77 3MZS HC9 0.01244 0.40715 23.4672
78 5L1O 7PF 0.01559 0.43198 23.9401
79 4NKW PLO 0.006985 0.42181 24.3129
80 4OQR 2UO 0.00723 0.43599 25.3829
81 1Z8O DEB 0.003416 0.41407 28.2178
82 3P13 RIP 0.03458 0.40344 28.4722
83 4UHL VFV 0.01473 0.40096 28.6996
84 4RQL SNE 0.001448 0.48154 35.2941
85 2VE3 REA 0.002652 0.46264 35.8108
86 4YDX TCE 0.02047 0.43055 35.8209
87 2CI0 1CM 0.002142 0.46251 40.8791
88 3MDV CL6 0.000002877 0.51611 42.7632
Pocket No.: 2; Query (leader) PDB : 1ZOA; Ligand: 140; Similar sites found: 42
This union binding pocket(no: 2) in the query (biounit: 1zoa.bio2) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MI3 LYS 0.03886 0.41092 2.12766
2 4J25 OGA 0.03001 0.41882 2.18341
3 3WIR BGC 0.03383 0.41788 2.32558
4 3OID TCL 0.04711 0.4063 2.32558
5 4TVD BGC 0.03974 0.40987 2.537
6 4GJY OGA 0.04175 0.4044 2.55319
7 3U3U EAH 0.01948 0.40221 2.57511
8 4ZH7 FUC GAL NAG GAL FUC 0.04118 0.4021 3.17125
9 4JGT PYR 0.02163 0.41715 3.34448
10 4FLP JQ1 0.04591 0.40723 3.36134
11 5V3D FCN 0.04909 0.40225 3.8055
12 3O01 DXC 0.03177 0.40377 3.8961
13 1NX4 AKG 0.04212 0.4103 4.0293
14 3NMQ 7PP 0.03129 0.40152 4.1841
15 5DXG EST 0.02331 0.41135 4.5977
16 5DXE EST 0.02145 0.40969 4.5977
17 5DX3 EST 0.03715 0.40103 4.5977
18 5HYR EST 0.01658 0.41524 4.65116
19 4TUZ 36J 0.0265 0.40852 4.70588
20 3UUD EST 0.03264 0.40061 4.78088
21 2Y0I AKG 0.03605 0.41318 4.82955
22 2AF6 BRU 0.03839 0.41317 5.03876
23 1VBO MAN MAN MAN 0.01858 0.42666 5.36913
24 1QFT HSM 0.02642 0.40198 6.28571
25 5HVJ ANP 0.02861 0.41735 6.98413
26 2O1O RIS 0.02959 0.41991 7.06522
27 5UC9 MYR 0.03373 0.41034 8.03383
28 5KL0 G16 0.04431 0.40398 8.35118
29 3SQP 3J8 0.04593 0.40666 8.66808
30 5L9B AKG 0.04342 0.40089 8.73016
31 2YJD YJD 0.01363 0.41594 8.75
32 4J24 EST 0.02903 0.4065 8.75
33 4J26 EST 0.03207 0.40429 8.75
34 3IT7 TLA 0.0204 0.41812 9.34066
35 4UYF 73B 0.0303 0.41421 9.74026
36 5KWY C3S 0.01998 0.40788 18.797
37 5TZ1 VT1 0.01527 0.40416 19.6617
38 2XFH CL6 0.006198 0.40217 22.871
39 1Q5D EPB 0.01669 0.4024 24.821
40 1L0I PSR 0.02951 0.41654 26.9231
41 5XJN 88L 0.02269 0.41195 32.3077
42 5L92 MLA 0.01115 0.40185 36.3415
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