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Receptor
PDB id Resolution Class Description Source Keywords
3R9C 2.14 Å EC: 1.14.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS CYP164A2 WITH E BOUND MYCOBACTERIUM SMEGMATIS CYTOCHROME P450 MONOOXYGENASE OXIDOREDUCTASE
Ref.: AN ENLARGED, ADAPTABLE ACTIVE SITE IN CYP164 FAMILY ENZYMES, THE SOLE P450 IN MYCOBACTERIUM LEPRAE. ANTIMICROB.AGENTS CHEMOTHER. V. 56 391 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ECL A:451;
A:452;
Valid;
Valid;
none;
none;
Kd = 0.098 uM
381.684 C18 H15 Cl3 N2 O c1cc(...
EDO A:419;
A:420;
A:421;
A:422;
A:423;
A:424;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
HEM A:450;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
NA A:425;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R9C 2.14 Å EC: 1.14.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS CYP164A2 WITH E BOUND MYCOBACTERIUM SMEGMATIS CYTOCHROME P450 MONOOXYGENASE OXIDOREDUCTASE
Ref.: AN ENLARGED, ADAPTABLE ACTIVE SITE IN CYP164 FAMILY ENZYMES, THE SOLE P450 IN MYCOBACTERIUM LEPRAE. ANTIMICROB.AGENTS CHEMOTHER. V. 56 391 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3R9C Kd = 0.098 uM ECL C18 H15 Cl3 N2 O c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3R9C Kd = 0.098 uM ECL C18 H15 Cl3 N2 O c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3R9C Kd = 0.098 uM ECL C18 H15 Cl3 N2 O c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ECL; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ECN 1 1
2 ECL 1 1
3 X89 0.701493 0.97619
4 EKO 0.493333 0.680851
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R9C; Ligand: ECL; Similar sites found with APoc: 117
This union binding pocket(no: 1) in the query (biounit: 3r9c.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 1UO5 PIH None
3 5MT9 SRO None
4 4WG0 CHD None
5 5MWE TCE None
6 3HP9 CF1 1.43541
7 2JBM SRT 2.00669
8 2UW1 GVM 2.07101
9 2GWH PCI 2.34899
10 1ZPD CIT 2.39234
11 4M52 M52 2.63158
12 3KP6 SAL 2.64901
13 3KFC 61X 2.7668
14 3L0E G58 2.7668
15 1FX8 BOG 2.84698
16 2HHP FLC 2.87081
17 3HKW IX6 2.87081
18 5EE7 5MV 2.87081
19 5OSW DIU 2.87081
20 5I8F ML1 3.0303
21 3TDC 0EU 3.11005
22 4X8D AVI 3.11005
23 3OJF IMJ 3.11284
24 5ECP MET 3.13901
25 2Z7I 742 3.23529
26 3O01 DXC 3.24675
27 4WQ2 3SU 3.46821
28 5ICK FEZ 3.49345
29 3C3N FMN 3.52564
30 4MGA 27L 3.52941
31 4MGD 27N 3.52941
32 4OIV XX9 3.53982
33 5AAV GW5 3.57143
34 4OKD GLC GLC GLC 3.58852
35 2UUU FAD 3.58852
36 2QE4 JJ3 3.62903
37 5HM3 649 3.82775
38 4MRP GSH 3.82775
39 6ET8 BWH 4.05405
40 1EWF PC1 4.06699
41 3W5N RAM 4.06699
42 2OHV NHL 4.16667
43 4O4K 2PK 4.16667
44 1XZC PMB 4.20561
45 2HFP NSI 4.25532
46 5X13 HC4 4.25532
47 1FK5 OLA 4.30108
48 2J07 HDF 4.30622
49 2J07 FAD 4.30622
50 1XZ3 ICF 4.30622
51 3RMK BML 4.30622
52 5XNA SHV 4.34783
53 1UVC STE 4.3956
54 3FUR Z12 4.41176
55 3KYQ DPV 4.52261
56 3AI3 SOE 4.54545
57 3JUQ AJD 4.86486
58 3JUQ AKD 4.86486
59 2V5E SCR 4.9505
60 3IPQ 965 5.30035
61 5C1M OLC 5.40541
62 1J49 NAD 5.40541
63 2DSA GSH 5.41872
64 2DSA HPX 5.41872
65 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.44218
66 6CB2 OLC 5.46075
67 5U97 PIT 5.50239
68 3NTD COA 5.50239
69 5IKH 6BW 5.74163
70 3FAL LO2 5.78512
71 1GVE CIT 5.8104
72 2WOR 2AN 6
73 4DK7 0KS 6.07287
74 4G86 BNT 6.69014
75 1GJW GLC 6.69856
76 5V49 8WA 6.69856
77 1SR7 MOF 6.94981
78 1I2B UPG 7.17822
79 1I2B USQ 7.17822
80 1I2B NAD 7.17822
81 5CSD ACD 7.54717
82 4O4Z N2O 7.79221
83 3RV5 DXC 7.86517
84 6C99 EQY 8.08081
85 2GN2 C5P 8.47953
86 4UCC ZKW 8.58369
87 4RW3 PLM 8.60927
88 1N8V BDD 8.92857
89 1M2Z BOG 8.94942
90 3V1S 0LH 9.00621
91 5LXT GDP 9.09091
92 5LXT 7AK 9.09091
93 4WGF HX2 9.26829
94 4F06 PHB 9.43396
95 2BHW NEX 9.48276
96 1MID LAP 9.89011
97 5TBM 79A 10.4348
98 4WZ8 3W7 11.244
99 1BGQ RDC 11.5556
100 5NM7 GLY 12.0301
101 4URX FK1 12.4324
102 4DE3 DN8 12.5475
103 6BVM EBV 13.7725
104 6BVK EAV 13.7725
105 6BVJ EAS 13.7725
106 6BVL EBY 13.7725
107 6D5H FV7 13.7725
108 6BVI EC4 13.7725
109 6GMN F4E 14.433
110 1T0S BML 15.1163
111 5ZCO CHD 18.3673
112 5Z84 CHD 18.3673
113 5W97 CHD 18.3673
114 4OGQ 7PH 18.75
115 3G5D 1N1 19.5804
116 2Y69 CHD 22.8571
117 5TVI MYR 26.087
Pocket No.: 2; Query (leader) PDB : 3R9C; Ligand: ECL; Similar sites found with APoc: 132
This union binding pocket(no: 2) in the query (biounit: 3r9c.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 5NNT DPV None
3 2D3M COA 1.23153
4 5WIU AQD 1.43541
5 2X7J TPP 1.67464
6 2Q0D ATP 1.69972
7 6AP8 BNY 1.85874
8 4M8E 29V 2.1645
9 4POJ 2VP 2.1645
10 1H5Q NAP 2.26415
11 6H8S FSZ 2.32558
12 3B9Z CO2 2.39234
13 1OUK 084 2.45902
14 4BNU 9KQ 2.60223
15 5MW4 5JU 2.69461
16 5W8Q BU4 2.82051
17 1SQA UI1 2.85714
18 3OLL EST 2.91667
19 3V49 PK0 3.00752
20 6AP6 TLF 3.11005
21 6ADI 9UO 3.11005
22 4D8N 0HM 3.13901
23 4ZBA GDS 3.13901
24 3E8T UQ8 3.18182
25 1EE0 CAA 3.23383
26 3U2U UDP 3.34928
27 4EIL NDP 3.34928
28 2QZO KN1 3.48837
29 4MG8 27J 3.52941
30 4TUZ 36J 3.52941
31 4MGB XDH 3.52941
32 4MG7 27H 3.52941
33 2BJ4 OHT 3.57143
34 5LRT ADP 3.58852
35 5TVJ 7LF 3.58852
36 3FGC FMN 3.66197
37 5HCV 60R 3.89105
38 3LN0 52B 4.06699
39 4S28 SAH 4.06699
40 4S28 AIR 4.06699
41 2XCG XCG 4.30622
42 2P4Y C03 4.33213
43 3TL1 JRO 4.40252
44 1FM9 9CR 4.41176
45 5J6A P46 4.5
46 5N7O 69Y 4.52489
47 4WRI OKA 4.6875
48 3KDU NKS 4.69314
49 4E2J MOF 4.8
50 3GN8 DEX 4.81928
51 5UFS 1TA 4.83871
52 6B2M COA 4.8951
53 1GEG GLC 5.07812
54 5A8E XTK 5.07937
55 4ONA UW1 5.26316
56 1ZDU P3A 5.30612
57 3AWJ COA 5.47264
58 4MFL MFK 5.50725
59 5NI5 8YB 5.55556
60 4NAT ADP 5.625
61 4NAT 2W5 5.625
62 3FAL REA 5.78512
63 2QTR NXX 5.82011
64 5UC1 486 5.85586
65 3HYW DCQ 5.98086
66 3OKI OKI 6.00858
67 5YSZ CBI 6.11111
68 5NTW 98N 6.22568
69 3DLS ADP 6.26866
70 4YWV SSN 6.45933
71 5FAH 5VT 7.14286
72 6EKZ SNP 7.31707
73 2O3Z AI7 7.38007
74 6GL8 F3Q 7.55814
75 5V03 658 7.84314
76 3R1V AZB 7.87402
77 3X1M COA 8.1761
78 5G5W R8C 8.21429
79 1NHZ 486 8.21429
80 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 8.27815
81 4LSJ LSJ 8.91473
82 4P6X HCY 9.01961
83 3G4G D71 9.09091
84 4MFZ MFK 9.14454
85 1KZN CBN 9.26829
86 1SU2 ATP 9.43396
87 2Q1H AS4 9.6
88 2QZT PLM 9.90991
89 4P6W MOF 9.92064
90 3ND6 ATP 9.94152
91 1PZL MYR 10.1266
92 2GJ3 FAD 10.8333
93 1N1D C2G 11.6279
94 1RV1 IMZ 11.7647
95 3D78 NBB 13.4454
96 3CX5 SMA 13.4921
97 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 14
98 1DQX BMP 14.9813
99 4XRZ SI6 15.311
100 6AYB KKK 17.382
101 3S0E EOL 17.6471
102 3TIK JKF 17.9426
103 2DYS PGV 18.3673
104 4NKW PLO 18.4211
105 4C0C WVH 19.2719
106 4UHL VFV 20.0957
107 3MDV CL6 20.8134
108 6CR2 LFV 21.2919
109 2HI4 BHF 21.2919
110 4ZE0 VOR 21.5311
111 2FDW D3G 22.7273
112 2CI0 1CM 23.445
113 2NNJ 225 23.445
114 1ZOA 140 26.555
115 4JX1 CAH 32.0482
116 4JX1 CAM 32.0482
117 1RE9 DSO 32.1256
118 3LXI CAM 33.4928
119 5NCB JZ3 34.7188
120 4OQR 2UO 37.3206
121 2YOO K2B 38.5749
122 4J6C STR 38.7805
123 4L77 CNL 38.9447
124 6BLD DXJ 39.3795
125 2XFH CL6 39.4161
126 3ABA FLI 39.7022
127 3CV9 VDX 41.7476
128 1Z8O DEB 43.5644
129 5XJN 88L 45.4545
130 3WVS RRM 45.6359
131 4UBS DIF 45.8015
132 2Z3U CRR 46.5882
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