FMODB

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

Last updated: 2025-07-23

All entries: 44592

Number of unique PDB entries: 7794

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FMODB ID: YQJM2

Calculation Name: 3B66-A-MD59-10500ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[(1r,2s)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile

ligand 3-letter code: B66

PDB ID: 3B66

Chain ID: A

ChEMBL ID: CHEMBL1871

UniProt ID: P10275

Base Structure: MD

Registration Date: 2019-08-13

Reference:

DOI:

Apendix: None


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
LigandResidueName B66
LigandFragmentNumber 2032
LigandCharge B66=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12814551.063344
FMO2-HF: Nuclear repulsion 12574806.932779
FMO2-HF: Total energy -239744.130565
FMO2-MP2: Total energy -240383.977353


3D Structure
Snapshot
 
Ligand structure

B66

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.
-143.000-90.72983.336-40.521-95.079-0.047


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:B66 )


Summations of interaction energy for fragment #2032(B:2703:B66 )
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.
-143-90.72983.336-40.521-95.0790.047
Interaction energy analysis for fragmet #2032(B:2703:B66 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : -0.015
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 00.042-0.00126.960-0.006-0.0060.0000.0000.0000.000
2A673PHE 0-0.057-0.03220.5980.0560.0560.0000.0000.0000.000
3A674LEU 00.006-0.00820.4330.0820.0820.0000.0000.0000.000
4A675ASN 0-0.0010.00021.0950.1120.1120.0000.0000.0000.000
5A676VAL 00.0450.03420.9900.0010.0010.0000.0000.0000.000
6A677LEU 00.0150.00817.1940.0480.0480.0000.0000.0000.000
7A678GLU -1-0.713-0.80616.7291.2091.2090.0000.0000.0000.000
8A679ALA 00.0130.02217.6670.0270.0270.0000.0000.0000.000
9A680ILE 0-0.0020.02216.104-0.078-0.0780.0000.0000.0000.000
10A681GLU -1-0.709-0.78610.5213.1173.1170.0000.0000.0000.000
11A682PRO 00.0090.0169.497-0.269-0.2690.0000.0000.0000.000
12A683GLY 00.0210.03211.3200.3110.3110.0000.0000.0000.000
13A684VAL 0-0.0090.0139.9100.4090.4090.0000.0000.0000.000
14A685VAL 0-0.0430.0056.609-0.545-0.5450.0000.0000.0000.000
15A686CYS 0-0.0150.0007.5580.5960.5960.0000.0000.0000.000
16A687ALA 00.009-0.0096.241-0.623-0.6230.0000.0000.0000.000
17A688GLY 00.0220.0177.553-0.546-0.5460.0000.0000.0000.000
18A689HIS 10.7930.9149.0912.8572.8570.0000.0000.0000.000
19A690ASP -1-0.698-0.80611.077-0.969-0.9690.0000.0000.0000.000
20A691ASN 0-0.027-0.04612.112-0.110-0.1100.0000.0000.0000.000
21A692ASN 00.0450.05115.7100.2590.2590.0000.0000.0000.000
22A693GLN 00.0390.05016.7120.0940.0940.0000.0000.0000.000
23A694PRO 00.0320.03617.122-0.046-0.0460.0000.0000.0000.000
24A695ASP -1-0.778-0.83713.015-1.327-1.3270.0000.0000.0000.000
25A696SER 0-0.023-0.01612.5460.0470.0470.0000.0000.0000.000
26A697PHE 00.0310.0107.139-0.345-0.3450.0000.0000.0000.000
27A698ALA 00.0180.0068.133-0.792-0.7920.0000.0000.0000.000
28A699ALA 00.0230.0288.787-0.932-0.9320.0000.0000.0000.000
29A700LEU 0-0.038-0.0107.507-0.201-0.2010.0000.0000.0000.000
30A701LEU 0-0.021-0.0142.687-1.560-1.0030.521-0.139-0.9380.000
31A702SER 0-0.014-0.0033.829-3.796-3.5850.002-0.067-0.1470.000
32A703SER 00.0330.0126.007-0.434-0.4340.0000.0000.0000.000
33A704LEU 0-0.0260.0002.547-5.017-1.1042.776-1.500-5.1890.012
34A705ASN 00.0060.0231.689-37.702-40.32720.711-8.899-9.187-0.077
35A706GLU -1-0.689-0.7803.133-3.208-3.2300.0990.469-0.5460.001
36A707LEU 0-0.022-0.0022.245-0.8350.7651.343-0.582-2.3620.000
37A708GLY 00.0410.0152.759-0.4501.3680.468-0.803-1.483-0.003
38A709GLU -1-0.680-0.8093.323-1.481-1.2900.0990.267-0.5570.001
39A710ARG 10.7760.8706.6794.8034.8030.0000.0000.0000.000
40A711GLN 00.0290.0002.229-8.632-6.9044.202-2.109-3.821-0.004
41A712LEU 0-0.0020.0205.8121.4551.4550.0000.0000.0000.000
42A713VAL 0-0.0130.0017.7500.9220.9220.0000.0000.0000.000
43A714HIS 10.8530.9059.2220.4900.4900.0000.0000.0000.000
44A715VAL 00.0100.0157.4050.3810.3810.0000.0000.0000.000
45A716VAL 00.0050.00010.0530.2440.2440.0000.0000.0000.000
46A717LYS 10.8010.90312.1110.2490.2490.0000.0000.0000.000
47A718TRP 0-0.0080.00011.3050.1610.1610.0000.0000.0000.000
48A719ALA 00.011-0.00212.3310.0070.0070.0000.0000.0000.000
49A720LYS 10.8030.90314.457-0.632-0.6320.0000.0000.0000.000
50A721ALA 00.0330.03217.062-0.058-0.0580.0000.0000.0000.000
51A722LEU 0-0.0150.02115.308-0.028-0.0280.0000.0000.0000.000
52A723PRO 0-0.0120.00118.875-0.062-0.0620.0000.0000.0000.000
53A724GLY 00.0580.02620.8450.0870.0870.0000.0000.0000.000
54A725PHE 00.0110.00613.363-0.005-0.0050.0000.0000.0000.000
55A726ARG 10.8180.88818.769-0.575-0.5750.0000.0000.0000.000
56A727ASN 00.0080.01821.120-0.022-0.0220.0000.0000.0000.000
57A728LEU 0-0.0180.01615.931-0.016-0.0160.0000.0000.0000.000
58A729HIS 10.9060.96418.838-0.736-0.7360.0000.0000.0000.000
59A730VAL 00.0240.01017.5020.1360.1360.0000.0000.0000.000
60A731ASP -1-0.768-0.84915.5730.7190.7190.0000.0000.0000.000
61A732ASP -1-0.687-0.81213.9841.3301.3300.0000.0000.0000.000
62A733GLN 00.0260.03913.1770.1900.1900.0000.0000.0000.000
63A734MET 00.0000.02610.5580.1160.1160.0000.0000.0000.000
64A735ALA 0-0.007-0.0059.4190.4680.4680.0000.0000.0000.000
65A736VAL 0-0.0010.0088.4400.8460.8460.0000.0000.0000.000
66A737ILE 00.0280.0227.9140.6100.6100.0000.0000.0000.000
67A738GLN 00.0280.0195.0810.6730.747-0.001-0.004-0.0680.000
68A739TYR 0-0.002-0.0113.5834.5725.1560.037-0.166-0.4540.000
69A740SER 00.0180.0005.5210.1360.200-0.001-0.002-0.0600.000
70A741TRP 0-0.023-0.0052.519-10.237-3.6114.243-2.079-8.789-0.003
71A742MET 0-0.032-0.0072.503-9.639-4.4055.336-2.309-8.2610.011
72A743GLY 00.0220.0083.4751.3491.7390.034-0.023-0.4010.000
73A744LEU 0-0.023-0.0066.0690.3290.3290.0000.0000.0000.000
74A745MET 0-0.084-0.0042.179-4.734-1.2775.615-2.089-6.9830.019
75A746VAL 00.0350.0182.6821.6464.9851.764-1.783-3.3200.010
76A747PHE 00.016-0.0053.484-0.511-0.3100.0580.038-0.2960.002
77A748ALA 00.004-0.0035.362-0.781-0.762-0.001-0.006-0.0120.000
78A749MET 0-0.0150.0232.517-5.690-3.3192.633-1.465-3.5380.015
79A750GLY 00.0500.0314.426-2.944-2.7630.003-0.053-0.1320.000
80A751TRP 00.0130.0047.312-1.021-1.0210.0000.0000.0000.000
81A752ARG 10.8080.9032.359-17.091-17.5162.517-0.672-1.4210.011
82A753SER 00.002-0.0167.132-1.087-1.0870.0000.0000.0000.000
83A754PHE 0-0.0540.0139.655-0.677-0.6770.0000.0000.0000.000
84A755THR 00.0240.00811.427-0.387-0.3870.0000.0000.0000.000
85A756ASN 0-0.0420.01910.079-0.810-0.8100.0000.0000.0000.000
86A757VAL 00.0110.01911.661-0.307-0.3070.0000.0000.0000.000
87A758ASN 00.0480.04914.455-0.014-0.0140.0000.0000.0000.000
88A759SER 00.009-0.01212.023-0.006-0.0060.0000.0000.0000.000
89A760ARG 10.7980.92012.921-0.749-0.7490.0000.0000.0000.000
90A761MET 0-0.0250.01911.747-0.347-0.3470.0000.0000.0000.000
91A762LEU 0-0.0220.0015.9010.2970.2970.0000.0000.0000.000
92A763TYR 00.019-0.0157.204-1.088-1.0880.0000.0000.0000.000
93A764PHE 00.0080.0052.705-1.9172.0402.569-1.637-4.8890.013
94A765ALA 00.0460.0284.0591.8012.2230.010-0.090-0.3410.000
95A766PRO 0-0.0190.0086.846-0.216-0.2160.0000.0000.0000.000
96A767ASP -1-0.720-0.8218.983-1.649-1.6490.0000.0000.0000.000
97A768LEU 0-0.020-0.0164.883-0.731-0.7310.0000.0000.0000.000
98A769VAL 00.0130.0127.8000.7520.7520.0000.0000.0000.000
99A770PHE 00.033-0.0027.279-0.466-0.4660.0000.0000.0000.000
100A771ASN 00.0280.02010.6640.3370.3370.0000.0000.0000.000
101A772GLU -1-0.684-0.78713.0490.6030.6030.0000.0000.0000.000
102A773TYR 0-0.012-0.01314.506-0.087-0.0870.0000.0000.0000.000
103A774ARG 10.7770.87510.8670.4990.4990.0000.0000.0000.000
104A775MET 0-0.028-0.0119.592-0.271-0.2710.0000.0000.0000.000
105A776HIS 10.8320.92310.2380.4080.4080.0000.0000.0000.000
106A777LYS 10.8070.92811.7011.1861.1860.0000.0000.0000.000
107A778SER 00.0330.0035.987-0.398-0.3980.0000.0000.0000.000
108A779ARG 10.8020.8816.7811.9431.9430.0000.0000.0000.000
109A780MET 00.0340.0712.696-3.381-1.6930.688-0.662-1.7140.009
110A781TYR 00.0080.0017.8290.8790.8790.0000.0000.0000.000
111A782SER 00.0240.00710.9270.2420.2420.0000.0000.0000.000
112A783GLN 00.0480.0086.2730.1770.1770.0000.0000.0000.000
113A784CYS 0-0.064-0.0347.0150.8710.8710.0000.0000.0000.000
114A785VAL 00.0440.0197.9630.3210.3210.0000.0000.0000.000
115A786ARG 10.7330.8589.111-1.680-1.6800.0000.0000.0000.000
116A787MET 00.0010.0093.560-0.3871.0160.334-0.634-1.1040.006
117A788ARG 10.8360.9067.600-1.206-1.2060.0000.0000.0000.000
118A789HIS 10.8010.90410.397-1.866-1.8660.0000.0000.0000.000
119A790LEU 0-0.003-0.0037.208-0.137-0.1370.0000.0000.0000.000
120A791SER 00.021-0.0159.2260.0560.0560.0000.0000.0000.000
121A792GLN 00.0240.01410.805-0.411-0.4110.0000.0000.0000.000
122A793GLU -1-0.685-0.79913.8351.4041.4040.0000.0000.0000.000
123A794PHE 00.0200.0099.430-0.216-0.2160.0000.0000.0000.000
124A795GLY 00.0270.03214.892-0.163-0.1630.0000.0000.0000.000
125A796TRP 0-0.049-0.03417.156-0.099-0.0990.0000.0000.0000.000
126A797LEU 0-0.034-0.00417.140-0.149-0.1490.0000.0000.0000.000
127A798GLN 00.0290.03620.077-0.065-0.0650.0000.0000.0000.000
128A799ILE 0-0.0320.01615.696-0.047-0.0470.0000.0000.0000.000
129A800THR 00.0420.01817.8090.0620.0620.0000.0000.0000.000
130A801PRO 0-0.002-0.00416.1040.1690.1690.0000.0000.0000.000
131A802GLN 00.0340.01916.5140.1520.1520.0000.0000.0000.000
132A803GLU -1-0.720-0.80018.6581.4581.4580.0000.0000.0000.000
133A804PHE 0-0.0030.0059.1780.0870.0870.0000.0000.0000.000
134A805LEU 0-0.019-0.00213.9110.1960.1960.0000.0000.0000.000
135A806CYS 0-0.0100.02615.1610.0390.0390.0000.0000.0000.000
136A807MET 0-0.0210.00414.2670.0250.0250.0000.0000.0000.000
137A808LYS 10.7830.8728.838-3.136-3.1360.0000.0000.0000.000
138A809ALA 00.0010.00612.4800.0880.0880.0000.0000.0000.000
139A810LEU 00.011-0.00115.221-0.016-0.0160.0000.0000.0000.000
140A811LEU 00.0040.0139.3280.0120.0120.0000.0000.0000.000
141A812LEU 00.0070.02810.0760.2690.2690.0000.0000.0000.000
142A813PHE 0-0.0020.00811.9250.0350.0350.0000.0000.0000.000
143A814SER 0-0.001-0.00212.583-0.281-0.2810.0000.0000.0000.000
144A815ILE 0-0.031-0.0027.704-0.018-0.0180.0000.0000.0000.000
145A816ILE 00.0200.03711.6040.0890.0890.0000.0000.0000.000
146A817PRO 00.0200.01813.057-0.001-0.0010.0000.0000.0000.000
147A818VAL 00.0270.03614.810-0.089-0.0890.0000.0000.0000.000
148A819ASP -1-0.722-0.79817.6920.6560.6560.0000.0000.0000.000
149A820GLY 00.0150.02918.248-0.088-0.0880.0000.0000.0000.000
150A821LEU 0-0.024-0.00414.1780.0420.0420.0000.0000.0000.000
151A822LYS 10.7990.90217.503-0.825-0.8250.0000.0000.0000.000
152A823ASN 0-0.0320.00719.873-0.097-0.0970.0000.0000.0000.000
153A824GLN 0-0.004-0.00217.8460.0930.0930.0000.0000.0000.000
154A825LYS 10.8440.92220.951-0.531-0.5310.0000.0000.0000.000
155A826PHE 00.0520.01921.7640.0140.0140.0000.0000.0000.000
156A827PHE 00.0370.02714.1410.0290.0290.0000.0000.0000.000
157A828ASP -1-0.723-0.81319.4281.1551.1550.0000.0000.0000.000
158A829GLU -1-0.743-0.79921.5530.7510.7510.0000.0000.0000.000
159A830LEU 0-0.0130.02018.3040.0050.0050.0000.0000.0000.000
160A831ARG 10.8280.88716.858-1.624-1.6240.0000.0000.0000.000
161A832MET 00.0050.03019.9660.0100.0100.0000.0000.0000.000
162A833ASN 00.0080.00323.613-0.007-0.0070.0000.0000.0000.000
163A834TYR 00.038-0.01819.3350.0270.0270.0000.0000.0000.000
164A835ILE 0-0.0210.00221.2690.0600.0600.0000.0000.0000.000
165A836LYS 10.7880.90622.907-0.979-0.9790.0000.0000.0000.000
166A837GLU -1-0.681-0.77922.9320.8900.8900.0000.0000.0000.000
167A838LEU 00.0220.00319.216-0.007-0.0070.0000.0000.0000.000
168A839ASP -1-0.706-0.80022.7270.9960.9960.0000.0000.0000.000
169A840ARG 10.8140.91626.188-0.873-0.8730.0000.0000.0000.000
170A841ILE 00.0180.01621.313-0.041-0.0410.0000.0000.0000.000
171A842ILE 0-0.0120.01622.804-0.012-0.0120.0000.0000.0000.000
172A843ALA 00.0650.01525.941-0.040-0.0400.0000.0000.0000.000
173A844CYS 0-0.0850.00227.514-0.087-0.0870.0000.0000.0000.000
174A845LYS 10.8320.93528.710-0.664-0.6640.0000.0000.0000.000
175A846ARG 10.7590.88425.167-1.016-1.0160.0000.0000.0000.000
176A847LYS 10.8590.92531.975-0.480-0.4800.0000.0000.0000.000
177A848ASN 0-0.019-0.02034.786-0.024-0.0240.0000.0000.0000.000
178A849PRO 00.0650.03133.2660.0430.0430.0000.0000.0000.000
179A850THR 0-0.0080.00332.3210.0360.0360.0000.0000.0000.000
180A851SER 0-0.025-0.00830.4880.0560.0560.0000.0000.0000.000
181A852CYS 0-0.0100.00928.4140.0560.0560.0000.0000.0000.000
182A853SER 00.0240.01827.3820.0630.0630.0000.0000.0000.000
183A854ARG 10.7840.88326.728-0.725-0.7250.0000.0000.0000.000
184A855ARG 10.8030.89321.149-1.265-1.2650.0000.0000.0000.000
185A856PHE 00.0490.02822.6950.1170.1170.0000.0000.0000.000
186A857TYR 0-0.0430.00222.3890.0910.0910.0000.0000.0000.000
187A858GLN 00.0410.01721.2120.0900.0900.0000.0000.0000.000
188A859LEU 00.0390.02118.3630.1520.1520.0000.0000.0000.000
189A860THR 00.017-0.00617.3350.1630.1630.0000.0000.0000.000
190A861LYS 10.7630.90317.909-1.080-1.0800.0000.0000.0000.000
191A862LEU 00.0400.02613.4820.0600.0600.0000.0000.0000.000
192A863LEU 00.0090.02313.1890.2550.2550.0000.0000.0000.000
193A864ASP -1-0.694-0.81313.1201.8861.8860.0000.0000.0000.000
194A865SER 0-0.074-0.03212.9890.0800.0800.0000.0000.0000.000
195A866VAL 00.0540.0237.6010.1220.1220.0000.0000.0000.000
196A867GLN 00.0380.0318.8320.7020.7020.0000.0000.0000.000
197A868PRO 0-0.014-0.01210.7720.0580.0580.0000.0000.0000.000
198A869ILE 0-0.028-0.0015.603-0.189-0.1890.0000.0000.0000.000
199A870ALA 00.0580.0206.2740.0450.0450.0000.0000.0000.000
200A871ARG 10.8240.9167.300-1.688-1.6880.0000.0000.0000.000
201A872GLU -1-0.698-0.7949.3180.6850.6850.0000.0000.0000.000
202A873LEU 00.0150.0112.771-2.841-0.9980.402-0.612-1.6320.005
203A874HIS 0-0.0030.0103.627-1.2850.3520.116-0.380-1.3730.001
204A875GLN 0-0.0070.0126.415-1.793-1.7930.0000.0000.0000.000
205A876PHE 00.0180.0113.036-1.161-0.3560.125-0.143-0.7880.000
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