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FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2024-04-05

All entries: 36946

Number of unique PDB entries: 7781

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FMODB ID: JM7N9

Calculation Name: 3B67-A-MD59-10900ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: (2s)-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide

ligand 3-letter code: B67

PDB ID: 3B67

Chain ID: A

ChEMBL ID: CHEMBL1871

UniProt ID: P10275

Base Structure: MD

Registration Date: 2019-08-13

Reference:

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization Other
Restraint OptH
Protonation Other
Complement No
Water Crystal waters in PDB
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 2032
LigandCharge B67=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12843455.65939
FMO2-HF: Nuclear repulsion 12603309.330956
FMO2-HF: Total energy -240146.328434
FMO2-MP2: Total energy -240786.723371


3D Structure
Snapshot
 
Ligand structure

B67

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy
"
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-131.225-74.50776.070-41.720-91.072-0.078


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:B67 )


Summations of interaction energy for fragment #2032(B:2703:B67 )
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-131.225-74.50776.07-41.72-91.0720.078
Interaction energy analysis for fragmet #2032(B:2703:B67 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : -0.013
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
frag_NumFragment number. ChainChain species. Res #Residue number. RES3-letter code of amino acid residue, ligand and solvent molecule. FCHARGEFormal charge [e]. q_MullikenFragment charge evaluated by Mulliken charge [e]. q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. DISTDistance from Ligand [Å]. TotalIFIE at MP2 level [kcal/mol]. ESElectro static interaction energy by PIEDA [kcal/mol]. EXExchange-repulsion energy by PIEDA [kcal/mol]. CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. DI(MP2)Dispersion energy by PIEDA [kcal/mol]. q(I=>J)Charge transfer value from I to J fragmens [e].
1A672ILE 00.022-0.00326.696-0.012-0.0120.0000.0000.0000.000
2A673PHE 0-0.041-0.01519.9370.0600.0600.0000.0000.0000.000
3A674LEU 00.002-0.01520.1950.0990.0990.0000.0000.0000.000
4A675ASN 0-0.0020.02220.9340.1390.1390.0000.0000.0000.000
5A676VAL 00.0420.03120.5380.0340.0340.0000.0000.0000.000
6A677LEU 0-0.007-0.00316.9100.0830.0830.0000.0000.0000.000
7A678GLU -1-0.700-0.78316.5671.4021.4020.0000.0000.0000.000
8A679ALA 00.0210.02917.6780.0910.0910.0000.0000.0000.000
9A680ILE 00.0150.02115.724-0.015-0.0150.0000.0000.0000.000
10A681GLU -1-0.702-0.77710.8233.6523.6520.0000.0000.0000.000
11A682PRO 0-0.0220.01410.007-0.252-0.2520.0000.0000.0000.000
12A683GLY 00.0410.05811.6670.3290.3290.0000.0000.0000.000
13A684VAL 0-0.0170.0179.9790.6600.6600.0000.0000.0000.000
14A685VAL 0-0.037-0.0076.771-0.559-0.5590.0000.0000.0000.000
15A686CYS 0-0.031-0.0097.4150.9090.9090.0000.0000.0000.000
16A687ALA 00.005-0.0066.415-0.501-0.5010.0000.0000.0000.000
17A688GLY 00.0300.0317.720-0.725-0.7250.0000.0000.0000.000
18A689HIS 10.7980.9159.3141.6741.6740.0000.0000.0000.000
19A690ASP -1-0.712-0.81411.295-0.403-0.4030.0000.0000.0000.000
20A691ASN 0-0.022-0.02112.423-0.094-0.0940.0000.0000.0000.000
21A692ASN 00.0850.06815.9060.2120.2120.0000.0000.0000.000
22A693GLN 00.0020.04116.9480.1140.1140.0000.0000.0000.000
23A694PRO 00.0280.02617.357-0.006-0.0060.0000.0000.0000.000
24A695ASP -1-0.722-0.79613.224-0.833-0.8330.0000.0000.0000.000
25A696SER 00.007-0.00112.9330.0980.0980.0000.0000.0000.000
26A697PHE 00.0500.0157.088-0.383-0.3830.0000.0000.0000.000
27A698ALA 00.0180.0058.277-0.769-0.7690.0000.0000.0000.000
28A699ALA 00.0180.0248.843-0.740-0.7400.0000.0000.0000.000
29A700LEU 0-0.067-0.0307.7580.0090.0090.0000.0000.0000.000
30A701LEU 0-0.008-0.0112.799-1.467-0.8930.422-0.130-0.8660.000
31A702SER 0-0.012-0.0054.017-3.814-3.6660.000-0.040-0.1080.000
32A703SER 00.0260.0046.3220.0640.0640.0000.0000.0000.000
33A704LEU 0-0.021-0.0012.446-3.848-0.0711.816-1.245-4.3490.011
34A705ASN 00.0090.0081.612-35.364-39.56623.810-10.817-8.792-0.081
35A706GLU -1-0.687-0.7863.078-0.719-1.0300.1080.725-0.5220.001
36A707LEU 0-0.021-0.0062.337-1.6250.2870.826-0.447-2.2920.001
37A708GLY 00.0150.0003.011-0.2151.5680.187-0.722-1.249-0.003
38A709GLU -1-0.704-0.8363.505-1.520-1.1170.0400.020-0.4640.000
39A710ARG 10.7930.8656.8582.5922.5920.0000.0000.0000.000
40A711GLN 00.0370.0052.0470.5530.6544.910-1.833-3.1780.009
41A712LEU 0-0.0200.0136.1000.9360.9360.0000.0000.0000.000
42A713VAL 00.0090.0107.7480.4310.4310.0000.0000.0000.000
43A714HIS 10.8300.9089.491-0.850-0.8500.0000.0000.0000.000
44A715VAL 00.0300.0116.3840.2090.2090.0000.0000.0000.000
45A716VAL 00.0030.0009.739-0.018-0.0180.0000.0000.0000.000
46A717LYS 10.7820.90212.003-0.230-0.2300.0000.0000.0000.000
47A718TRP 00.0030.00310.8340.0810.0810.0000.0000.0000.000
48A719ALA 00.0160.00612.139-0.080-0.0800.0000.0000.0000.000
49A720LYS 10.8470.90214.148-0.303-0.3030.0000.0000.0000.000
50A721ALA 0-0.0180.01016.934-0.115-0.1150.0000.0000.0000.000
51A722LEU 00.0100.03014.9240.0030.0030.0000.0000.0000.000
52A723PRO 0-0.0090.00118.453-0.120-0.1200.0000.0000.0000.000
53A724GLY 00.0150.02820.7740.0590.0590.0000.0000.0000.000
54A725PHE 00.0210.01213.821-0.054-0.0540.0000.0000.0000.000
55A726ARG 10.8260.90119.110-0.473-0.4730.0000.0000.0000.000
56A727ASN 00.0090.02221.399-0.030-0.0300.0000.0000.0000.000
57A728LEU 00.0150.03116.250-0.032-0.0320.0000.0000.0000.000
58A729HIS 10.8870.95720.008-0.164-0.1640.0000.0000.0000.000
59A730VAL 00.0340.02518.4720.0330.0330.0000.0000.0000.000
60A731ASP -1-0.705-0.80116.849-0.041-0.0410.0000.0000.0000.000
61A732ASP -1-0.702-0.82215.0660.2630.2630.0000.0000.0000.000
62A733GLN 0-0.019-0.01014.0570.1260.1260.0000.0000.0000.000
63A734MET 00.0000.00610.9630.1770.1770.0000.0000.0000.000
64A735ALA 0-0.019-0.00110.2340.0130.0130.0000.0000.0000.000
65A736VAL 00.0000.0069.5920.1210.1210.0000.0000.0000.000
66A737ILE 0-0.0010.0218.0120.2940.2940.0000.0000.0000.000
67A738GLN 00.0090.0065.7610.3840.3840.0000.0000.0000.000
68A739TYR 0-0.006-0.0174.7260.3550.421-0.001-0.002-0.0630.000
69A740SER 0-0.021-0.0116.1820.3480.3480.0000.0000.0000.000
70A741TRP 00.0170.0042.706-12.668-5.1097.614-3.365-11.809-0.003
71A742MET 00.0000.0222.420-5.7770.3987.273-4.112-9.3350.024
72A743GLY 00.0300.0053.3531.5751.8160.1100.226-0.5760.003
73A744LEU 0-0.009-0.0056.0960.6030.6030.0000.0000.0000.000
74A745MET 0-0.0590.0072.444-5.737-0.9706.404-2.876-8.2950.028
75A746VAL 00.0290.0062.9640.6053.7112.090-1.474-3.7210.006
76A747PHE 0-0.007-0.0093.479-0.874-0.7460.0470.097-0.2720.001
77A748ALA 0-0.0040.0024.793-1.041-0.995-0.001-0.008-0.0380.000
78A749MET 0-0.0120.0182.574-7.110-3.1612.459-2.043-4.3650.019
79A750GLY 00.0600.0344.769-2.398-2.2390.000-0.016-0.1430.000
80A751TRP 00.0400.0087.148-0.926-0.9260.0000.0000.0000.000
81A752ARG 10.7950.9052.681-18.200-16.4570.703-0.864-1.5830.009
82A753SER 0-0.003-0.0196.941-0.942-0.9420.0000.0000.0000.000
83A754PHE 0-0.0530.0039.648-0.654-0.6540.0000.0000.0000.000
84A755THR 00.0050.00311.860-0.401-0.4010.0000.0000.0000.000
85A756ASN 0-0.0100.02410.029-0.738-0.7380.0000.0000.0000.000
86A757VAL 00.0200.02911.575-0.340-0.3400.0000.0000.0000.000
87A758ASN 00.0480.04414.328-0.065-0.0650.0000.0000.0000.000
88A759SER 0-0.013-0.01812.011-0.071-0.0710.0000.0000.0000.000
89A760ARG 10.7830.90913.083-0.961-0.9610.0000.0000.0000.000
90A761MET 0-0.0370.00311.953-0.339-0.3390.0000.0000.0000.000
91A762LEU 00.0080.0135.7830.2380.2380.0000.0000.0000.000
92A763TYR 00.009-0.0147.037-0.948-0.9480.0000.0000.0000.000
93A764PHE 00.011-0.0032.748-3.4581.2972.268-1.862-5.1610.014
94A765ALA 00.0480.0273.3632.4513.3290.095-0.232-0.741-0.001
95A766PRO 00.0260.0256.193-0.592-0.5920.0000.0000.0000.000
96A767ASP -1-0.741-0.8239.278-0.117-0.1170.0000.0000.0000.000
97A768LEU 0-0.007-0.0085.121-0.764-0.7640.0000.0000.0000.000
98A769VAL 00.0300.0267.3160.9540.9540.0000.0000.0000.000
99A770PHE 00.024-0.0067.197-0.583-0.5830.0000.0000.0000.000
100A771ASN 00.0040.00210.6200.2390.2390.0000.0000.0000.000
101A772GLU -1-0.674-0.79813.1640.5340.5340.0000.0000.0000.000
102A773TYR 00.0100.00215.064-0.128-0.1280.0000.0000.0000.000
103A774ARG 10.7700.88011.207-0.194-0.1940.0000.0000.0000.000
104A775MET 0-0.0150.0079.780-0.383-0.3830.0000.0000.0000.000
105A776HIS 10.8270.92910.9060.3480.3480.0000.0000.0000.000
106A777LYS 10.7840.91212.1391.0251.0250.0000.0000.0000.000
107A778SER 00.024-0.0066.634-0.259-0.2590.0000.0000.0000.000
108A779ARG 10.8110.9067.1691.6771.6770.0000.0000.0000.000
109A780MET 00.0370.0323.177-2.241-1.0180.116-0.428-0.9110.003
110A781TYR 0-0.013-0.0178.1150.8110.8110.0000.0000.0000.000
111A782SER 0-0.066-0.03311.0470.2030.2030.0000.0000.0000.000
112A783GLN 00.0640.0386.0800.1980.1980.0000.0000.0000.000
113A784CYS 0-0.043-0.0236.9580.8340.8340.0000.0000.0000.000
114A785VAL 00.0240.0147.8990.3450.3450.0000.0000.0000.000
115A786ARG 10.7780.8669.020-1.160-1.1600.0000.0000.0000.000
116A787MET 0-0.0050.0053.206-0.7590.8900.763-0.888-1.5250.009
117A788ARG 10.8730.9117.494-1.201-1.2010.0000.0000.0000.000
118A789HIS 10.7970.90510.169-1.785-1.7850.0000.0000.0000.000
119A790LEU 00.0110.0027.415-0.106-0.1060.0000.0000.0000.000
120A791SER 00.018-0.0169.1850.1250.1250.0000.0000.0000.000
121A792GLN 00.0070.00610.750-0.397-0.3970.0000.0000.0000.000
122A793GLU -1-0.682-0.78313.8571.3261.3260.0000.0000.0000.000
123A794PHE 00.0030.0089.518-0.204-0.2040.0000.0000.0000.000
124A795GLY 00.0380.03214.967-0.151-0.1510.0000.0000.0000.000
125A796TRP 0-0.055-0.03816.604-0.110-0.1100.0000.0000.0000.000
126A797LEU 0-0.013-0.00817.243-0.152-0.1520.0000.0000.0000.000
127A798GLN 0-0.0230.01419.909-0.082-0.0820.0000.0000.0000.000
128A799ILE 0-0.0610.00415.521-0.057-0.0570.0000.0000.0000.000
129A800THR 00.0330.01318.0950.0860.0860.0000.0000.0000.000
130A801PRO 00.0440.01116.1960.1610.1610.0000.0000.0000.000
131A802GLN 00.0420.03416.4520.2130.2130.0000.0000.0000.000
132A803GLU -1-0.708-0.80318.3371.4061.4060.0000.0000.0000.000
133A804PHE 00.0140.0109.2390.1360.1360.0000.0000.0000.000
134A805LEU 0-0.0100.00113.5380.2050.2050.0000.0000.0000.000
135A806CYS 0-0.0180.01014.855-0.004-0.0040.0000.0000.0000.000
136A807MET 0-0.0110.00414.006-0.029-0.0290.0000.0000.0000.000
137A808LYS 10.8030.8798.394-3.606-3.6060.0000.0000.0000.000
138A809ALA 00.0170.00211.9780.0640.0640.0000.0000.0000.000
139A810LEU 0-0.011-0.00814.572-0.147-0.1470.0000.0000.0000.000
140A811LEU 0-0.0400.0099.012-0.148-0.1480.0000.0000.0000.000
141A812LEU 00.0000.03010.3450.0220.0220.0000.0000.0000.000
142A813PHE 00.0130.00711.498-0.224-0.2240.0000.0000.0000.000
143A814SER 00.0300.00412.398-0.163-0.1630.0000.0000.0000.000
144A815ILE 0-0.0210.0068.280-0.033-0.0330.0000.0000.0000.000
145A816ILE 0-0.0030.02811.633-0.003-0.0030.0000.0000.0000.000
146A817PRO 00.0330.02213.786-0.032-0.0320.0000.0000.0000.000
147A818VAL 0-0.0330.01015.5460.0530.0530.0000.0000.0000.000
148A819ASP -1-0.691-0.75518.6360.0160.0160.0000.0000.0000.000
149A820GLY 00.0380.04519.018-0.009-0.0090.0000.0000.0000.000
150A821LEU 0-0.0180.00014.651-0.054-0.0540.0000.0000.0000.000
151A822LYS 10.8040.90118.663-0.022-0.0220.0000.0000.0000.000
152A823ASN 0-0.039-0.00720.712-0.047-0.0470.0000.0000.0000.000
153A824GLN 00.0130.01418.3640.0210.0210.0000.0000.0000.000
154A825LYS 10.8620.92521.584-0.201-0.2010.0000.0000.0000.000
155A826PHE 00.0170.01322.5940.0300.0300.0000.0000.0000.000
156A827PHE 00.0400.02214.4950.0450.0450.0000.0000.0000.000
157A828ASP -1-0.680-0.78819.8780.5870.5870.0000.0000.0000.000
158A829GLU -1-0.699-0.78222.0220.5400.5400.0000.0000.0000.000
159A830LEU 0-0.0060.02718.1990.0360.0360.0000.0000.0000.000
160A831ARG 10.8130.87316.711-1.047-1.0470.0000.0000.0000.000
161A832MET 0-0.0730.00219.7300.0500.0500.0000.0000.0000.000
162A833ASN 00.0480.03023.3910.0110.0110.0000.0000.0000.000
163A834TYR 00.055-0.00418.4430.0530.0530.0000.0000.0000.000
164A835ILE 0-0.0050.02220.9430.1000.1000.0000.0000.0000.000
165A836LYS 10.8230.91422.666-0.693-0.6930.0000.0000.0000.000
166A837GLU -1-0.718-0.79922.2010.8490.8490.0000.0000.0000.000
167A838LEU 0-0.0030.00918.9410.0290.0290.0000.0000.0000.000
168A839ASP -1-0.703-0.79222.3100.8260.8260.0000.0000.0000.000
169A840ARG 10.8360.91325.876-0.759-0.7590.0000.0000.0000.000
170A841ILE 00.0110.01821.322-0.047-0.0470.0000.0000.0000.000
171A842ILE 0-0.0250.00822.703-0.013-0.0130.0000.0000.0000.000
172A843ALA 00.0400.01526.014-0.038-0.0380.0000.0000.0000.000
173A844CYS 0-0.0680.00327.273-0.055-0.0550.0000.0000.0000.000
174A845LYS 10.8180.92328.749-0.683-0.6830.0000.0000.0000.000
175A846ARG 10.8140.91025.359-0.939-0.9390.0000.0000.0000.000
176A847LYS 10.8170.92832.141-0.449-0.4490.0000.0000.0000.000
177A848ASN 00.0090.00434.950-0.016-0.0160.0000.0000.0000.000
178A849PRO 00.0490.02433.3860.0390.0390.0000.0000.0000.000
179A850THR 0-0.007-0.00132.2830.0290.0290.0000.0000.0000.000
180A851SER 0-0.0330.00030.3000.0430.0430.0000.0000.0000.000
181A852CYS 00.0100.01028.5780.0650.0650.0000.0000.0000.000
182A853SER 00.0310.03327.4600.0450.0450.0000.0000.0000.000
183A854ARG 10.8320.91326.880-0.708-0.7080.0000.0000.0000.000
184A855ARG 10.7880.87521.303-1.226-1.2260.0000.0000.0000.000
185A856PHE 00.0410.02022.8980.1060.1060.0000.0000.0000.000
186A857TYR 0-0.034-0.00622.5420.0530.0530.0000.0000.0000.000
187A858GLN 0-0.030-0.02821.0640.1030.1030.0000.0000.0000.000
188A859LEU 00.0180.00318.2670.1160.1160.0000.0000.0000.000
189A860THR 00.0230.00317.3980.1280.1280.0000.0000.0000.000
190A861LYS 10.7570.88518.001-0.863-0.8630.0000.0000.0000.000
191A862LEU 00.0500.03313.7290.0360.0360.0000.0000.0000.000
192A863LEU 00.0250.03213.1500.2290.2290.0000.0000.0000.000
193A864ASP -1-0.710-0.82713.2341.3571.3570.0000.0000.0000.000
194A865SER 0-0.073-0.03713.3300.0740.0740.0000.0000.0000.000
195A866VAL 00.0550.0367.6430.0840.0840.0000.0000.0000.000
196A867GLN 00.0190.0109.0340.1820.1820.0000.0000.0000.000
197A868PRO 0-0.013-0.00710.528-0.116-0.1160.0000.0000.0000.000
198A869ILE 0-0.0150.0095.780-0.185-0.1850.0000.0000.0000.000
199A870ALA 00.0640.0246.3790.0860.0860.0000.0000.0000.000
200A871ARG 10.8400.9337.170-0.808-0.8080.0000.0000.0000.000
201A872GLU -1-0.751-0.8229.0280.1170.1170.0000.0000.0000.000
202A873LEU 00.006-0.0012.780-2.657-0.9160.316-0.573-1.4830.004
203A874HIS 00.0380.0283.734-2.912-1.9330.010-0.159-0.8290.000
204A875GLN 0-0.031-0.0056.308-1.171-1.1710.0000.0000.0000.000
205A876PHE 0-0.031-0.0132.716-1.284-0.4360.352-0.180-1.0200.001
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