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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 (23)
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 5XA3 - PRO PHQ PHE n/a n/a
6 4DTW Kd = 80 uM SRO C10 H12 N2 O c1cc2c(cc1....
7 4KEY Kd = 0.212 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
8 4O4P - 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
9 4HGH - SYN C8 H8 C=Cc1ccccc....
10 4DTZ Kd = 8.9 uM LDP C8 H11 N O2 c1cc(c(cc1....
11 5DYZ Kd = 0.54 uM 140 C18 H35 N O3 CCCCCCCCCC....
12 4DUB Kd = 1.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
13 3BEN Kd = 0.32 uM LEH C21 H37 N3 O3 CC(C)C[C@@....
14 5JQ2 - 140 C18 H35 N O3 CCCCCCCCCC....
15 4HGI - SYN C8 H8 C=Cc1ccccc....
16 4DUF Kd = 3.3 uM SRO C10 H12 N2 O c1cc2c(cc1....
17 3KX3 - 140 C18 H35 N O3 CCCCCCCCCC....
18 4KPA Kd = 0.37 uM 140 C18 H35 N O3 CCCCCCCCCC....
19 4HGF - SYN C8 H8 C=Cc1ccccc....
20 1ZO9 - EPM C21 H41 N O3 S CCCCCCCCCC....
21 4DU2 Kd = 3.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
22 4DUE Kd = 0.7 uM SRO C10 H12 N2 O c1cc2c(cc1....
23 1ZOA Kd = 45 nM 140 C18 H35 N O3 CCCCCCCCCC....
70% Homology Family (23)
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 5XA3 - PRO PHQ PHE n/a n/a
6 4DTW Kd = 80 uM SRO C10 H12 N2 O c1cc2c(cc1....
7 4KEY Kd = 0.212 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
8 4O4P - 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
9 4HGH - SYN C8 H8 C=Cc1ccccc....
10 4DTZ Kd = 8.9 uM LDP C8 H11 N O2 c1cc(c(cc1....
11 5DYZ Kd = 0.54 uM 140 C18 H35 N O3 CCCCCCCCCC....
12 4DUB Kd = 1.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
13 3BEN Kd = 0.32 uM LEH C21 H37 N3 O3 CC(C)C[C@@....
14 5JQ2 - 140 C18 H35 N O3 CCCCCCCCCC....
15 4HGI - SYN C8 H8 C=Cc1ccccc....
16 4DUF Kd = 3.3 uM SRO C10 H12 N2 O c1cc2c(cc1....
17 3KX3 - 140 C18 H35 N O3 CCCCCCCCCC....
18 4KPA Kd = 0.37 uM 140 C18 H35 N O3 CCCCCCCCCC....
19 4HGF - SYN C8 H8 C=Cc1ccccc....
20 1ZO9 - EPM C21 H41 N O3 S CCCCCCCCCC....
21 4DU2 Kd = 3.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
22 4DUE Kd = 0.7 uM SRO C10 H12 N2 O c1cc2c(cc1....
23 1ZOA Kd = 45 nM 140 C18 H35 N O3 CCCCCCCCCC....
50% Homology Family (23)
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 5XA3 - PRO PHQ PHE n/a n/a
6 4DTW Kd = 80 uM SRO C10 H12 N2 O c1cc2c(cc1....
7 4KEY Kd = 0.212 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
8 4O4P - 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
9 4HGH - SYN C8 H8 C=Cc1ccccc....
10 4DTZ Kd = 8.9 uM LDP C8 H11 N O2 c1cc(c(cc1....
11 5DYZ Kd = 0.54 uM 140 C18 H35 N O3 CCCCCCCCCC....
12 4DUB Kd = 1.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
13 3BEN Kd = 0.32 uM LEH C21 H37 N3 O3 CC(C)C[C@@....
14 5JQ2 - 140 C18 H35 N O3 CCCCCCCCCC....
15 4HGI - SYN C8 H8 C=Cc1ccccc....
16 4DUF Kd = 3.3 uM SRO C10 H12 N2 O c1cc2c(cc1....
17 3KX3 - 140 C18 H35 N O3 CCCCCCCCCC....
18 4KPA Kd = 0.37 uM 140 C18 H35 N O3 CCCCCCCCCC....
19 4HGF - SYN C8 H8 C=Cc1ccccc....
20 1ZO9 - EPM C21 H41 N O3 S CCCCCCCCCC....
21 4DU2 Kd = 3.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
22 4DUE Kd = 0.7 uM SRO C10 H12 N2 O c1cc2c(cc1....
23 1ZOA Kd = 45 nM 140 C18 H35 N O3 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 140; Similar ligands found: 8
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 EWM 0.407407 0.680851
7 HL0 0.407407 0.680851
8 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 with APoc: 153
This union binding pocket(no: 1) in the query (biounit: 1zoa.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 3KP6 SAL None
2 1Q19 SSC 1.05708
3 1DNP MHF 1.27389
4 4WBD CIT 1.47992
5 2ZBA ZBA 1.52505
6 4YRD 3IT 1.67131
7 6B9T 2HE 1.75055
8 3BOF HCS 1.90275
9 4FFG LBS 1.90275
10 4LCQ URQ 1.90275
11 6EUX BYB 2.05479
12 4HE2 AMP 2.07101
13 5A0U CHT 2.32558
14 2PYW SR1 2.38095
15 4COQ SAN 2.42915
16 2JE7 XMM 2.51046
17 6D61 4AA 2.5641
18 3T7V MD0 2.57143
19 5YF9 NIO 2.65487
20 4OCT AKG 2.7027
21 2BCG GER 3.09051
22 4MRV HGD 3.09446
23 1EYQ NAR 3.15315
24 6FXR AKG 3.17125
25 4URX HXY 3.17125
26 3AVR OGA 3.17125
27 6EOP F15 3.17125
28 4L9Z COA 3.24484
29 3KC1 2T6 3.2641
30 4M26 AKG 3.2967
31 4KVL PLM 3.38266
32 3UG4 AHR 3.38266
33 5CX6 CDP 3.38266
34 2W3L DRO 3.47222
35 2ET1 GLV 3.48259
36 2XN3 ID8 3.49854
37 4XAC AKG 3.57143
38 5DNU KKN 3.63636
39 4MA7 P2Z 3.66972
40 5WBF LAC 3.7037
41 2IUW AKG 3.78151
42 5O9W AKG 3.81471
43 5L8L ADP 3.85965
44 6CGZ HL6 3.90071
45 4WGF HX2 3.90244
46 5JSP DQY 3.9801
47 2ZI8 SDT 4
48 3ZUY TCH 4.02477
49 3W21 AKG 4.0293
50 1NX4 AKG 4.0293
51 2IOR ADP 4.25532
52 4QDC ASD 4.35897
53 4IRX INS 4.39189
54 1MID LAP 4.3956
55 6B9R 2HE 4.44444
56 6GNO XDI 4.44444
57 3AQT RCO 4.4898
58 1OS7 AKG 4.59364
59 4NTO 1PW 4.83092
60 5X3R 7Y3 4.87805
61 5X80 SAL 5
62 2AF6 BRU 5.03876
63 5Z7B VNL 5.05051
64 4D1J DGJ 5.074
65 1J6W MET 5.14286
66 6HT0 GQ8 5.16129
67 5Y3N 8MF 5.28541
68 6AC9 ANP 5.40541
69 1I06 TZL 5.55556
70 3B8I OXL 5.57491
71 3QDK QDK 5.70825
72 5X20 AOT 5.76923
73 1H5R THM 5.80205
74 3RE4 TO1 6.20155
75 5NBW 8SK 6.30631
76 6FMC DUE 6.32911
77 2FCU AKG 6.38978
78 5N18 8HZ 6.42202
79 4FGC PQ0 6.66667
80 3NNF AKG 6.68605
81 5GP0 GPP 6.71141
82 4HIA FMN 6.81818
83 3Q8U ADP 7.00637
84 5NG7 SER 7.02341
85 4GQP B40 7.22892
86 2AZ3 CDP 7.31707
87 2CZL TLA 7.35294
88 2P9H IPT 7.43494
89 1TUK PGM 7.46269
90 6N35 MAN 7.51174
91 4EXO PYR 7.53425
92 6FBA D48 7.73639
93 3AB4 THR 7.86517
94 5WSY 7UC 8.09249
95 5DMM HCS 8.3871
96 2WM4 VGJ 8.73563
97 4C2W ANP 9.61539
98 3B99 U51 9.72516
99 4X5S AZM 9.91379
100 4XCB AKG 9.96169
101 3NFD COA 10.4575
102 5CXX FER 10.5455
103 2D09 FLV 10.8108
104 4R78 AMP 11.0032
105 5OSW DIU 11.2051
106 5OSW AE4 11.2051
107 2VEG PMM 11.465
108 2F7A BEZ 12.069
109 1OIJ AKG 12.2924
110 4G7A AZM 13.7097
111 1IZO PAM 14.8681
112 1T0S BML 15.1163
113 5C9J DAO 15.1515
114 3LXI CAM 15.9145
115 4CCN OGA 17.1429
116 3N9Y CLR 17.759
117 3NA0 2DC 17.8344
118 6M7X JD7 18.3932
119 2XBK XBK 18.8119
120 1RV1 IMZ 18.8235
121 2WH8 II2 19.3705
122 6GK6 MYR 20.438
123 4XRZ SI6 20.5074
124 4C0C WVH 20.7709
125 3TIK JKF 21.1454
126 4JX1 CAH 21.2048
127 4UBS DIF 21.6285
128 4J6C STR 21.9512
129 3A51 VDY 22.3844
130 3T3Z 9PL 22.4101
131 4L77 CNL 22.6131
132 2XFH CL6 22.871
133 4ZE0 VOR 23.0444
134 3WVS RRM 23.4414
135 3MZS HC9 23.4672
136 3KO0 TFP 23.7624
137 5L1O 7PF 23.9401
138 6CR2 LFV 24.3129
139 4NKW PLO 24.3129
140 2Z3U CRR 24.7059
141 4OQR 2UO 25.3829
142 6F8A HIS 25.75
143 3R9C ECL 26.555
144 1Z8O DEB 28.2178
145 3P13 RIP 28.4722
146 4UHL VFV 28.6996
147 4RQL SNE 35.2941
148 2VE3 REA 35.8108
149 4YDX TCE 35.8209
150 5E58 CPZ 38.055
151 6AYB KKK 39.0558
152 2CI0 1CM 40.8791
153 3MDV CL6 42.7632
Pocket No.: 2; Query (leader) PDB : 1ZOA; Ligand: 140; Similar sites found with APoc: 66
This union binding pocket(no: 2) in the query (biounit: 1zoa.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 1LVW TYD 2.0339
2 3MI3 LYS 2.12766
3 4J25 OGA 2.18341
4 3WIR BGC 2.32558
5 3OID TCL 2.32558
6 4TVD BGC 2.537
7 5ZMY TAR 2.54777
8 3WLV AZA 2.5641
9 3U3U EAH 2.57511
10 5VM6 9EG 2.91971
11 4ZH7 FUC GAL NAG GAL FUC 3.17125
12 4JGT PYR 3.34448
13 4FLP JQ1 3.36134
14 4K7O EKZ 3.57143
15 4AF5 CIT 3.68421
16 5V3D FCN 3.8055
17 3O01 DXC 3.8961
18 5WGD EST 4.5977
19 5DXG EST 4.5977
20 5WGQ EST 4.5977
21 5DXE EST 4.5977
22 5DX3 EST 4.5977
23 5HYR EST 4.65116
24 3WXL ADP 4.65116
25 2QZO KN1 4.65116
26 4TUZ 36J 4.70588
27 3UUD EST 4.78088
28 2Y0I AKG 4.82955
29 1VAY AZA 5.22648
30 2QQC AG2 5.35714
31 1VBO MAN MAN MAN 5.36913
32 2X2M X2M 5.73248
33 5F5R ANP 5.88235
34 1K4M CIT 6.10329
35 1QFT HSM 6.28571
36 4M3P HCS 6.40394
37 5OFI 9TQ 6.55738
38 5XXH E0D 6.76692
39 5HVJ ANP 6.98413
40 2J9L ATP 7.02703
41 2O1O RIS 7.06522
42 3FIU POP 7.22892
43 4UDK BMA 7.4928
44 5UC9 MYR 8.03383
45 6CZI 38E 8.03571
46 1S9A BEZ 8.17121
47 5KL0 G16 8.35118
48 3SQP 3J8 8.66808
49 5L9B AKG 8.73016
50 2YJD YJD 8.75
51 4OGQ 1O2 8.75
52 4J24 EST 8.75
53 4J26 EST 8.75
54 4UYF 73B 9.74026
55 1IR3 ANP 11.7647
56 3DSK T25 12.0507
57 3ZIA ADP 13.1148
58 1X0P FAD 14.6853
59 5KWY C3S 18.797
60 5TZ1 VT1 19.6617
61 3P3Z P3Z 20.9135
62 6BLD DXJ 21.4797
63 1Q5D EPB 24.821
64 1L0I PSR 26.9231
65 5XJN 88L 32.3077
66 5L92 MLA 36.3415
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