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: R1VV8

Calculation Name: 3B66-A-MD59-11000ps

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 -12790999.659087
FMO2-HF: Nuclear repulsion 12551255.897992
FMO2-HF: Total energy -239743.761095
FMO2-MP2: Total energy -240383.414289


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.
-143.064-90.95582.798-39.424-95.483-0.047


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.
-143.064-90.95582.798-39.424-95.4830.047
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 : -0.010
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 00.0380.00326.758-0.006-0.0060.0000.0000.0000.000
2A673PHE 0-0.052-0.02120.5450.0660.0660.0000.0000.0000.000
3A674LEU 0-0.009-0.01420.5500.0880.0880.0000.0000.0000.000
4A675ASN 00.0180.02121.0340.1250.1250.0000.0000.0000.000
5A676VAL 00.0300.03621.0860.0020.0020.0000.0000.0000.000
6A677LEU 0-0.005-0.00517.2910.0590.0590.0000.0000.0000.000
7A678GLU -1-0.689-0.78516.7401.3151.3150.0000.0000.0000.000
8A679ALA 00.0470.04717.5990.0510.0510.0000.0000.0000.000
9A680ILE 0-0.0180.00315.997-0.072-0.0720.0000.0000.0000.000
10A681GLU -1-0.721-0.78410.6033.3093.3090.0000.0000.0000.000
11A682PRO 0-0.0190.0139.534-0.268-0.2680.0000.0000.0000.000
12A683GLY 00.0390.04211.2600.3450.3450.0000.0000.0000.000
13A684VAL 0-0.0180.0029.8150.4640.4640.0000.0000.0000.000
14A685VAL 0-0.0480.0016.719-0.567-0.5670.0000.0000.0000.000
15A686CYS 0-0.012-0.0117.4000.6150.6150.0000.0000.0000.000
16A687ALA 00.0120.0036.353-0.660-0.6600.0000.0000.0000.000
17A688GLY 00.0270.0357.642-0.562-0.5620.0000.0000.0000.000
18A689HIS 10.8400.9329.3382.7662.7660.0000.0000.0000.000
19A690ASP -1-0.718-0.79811.287-0.901-0.9010.0000.0000.0000.000
20A691ASN 0-0.023-0.03312.345-0.094-0.0940.0000.0000.0000.000
21A692ASN 0-0.0060.02415.7970.2500.2500.0000.0000.0000.000
22A693GLN 0-0.0010.05016.7550.1050.1050.0000.0000.0000.000
23A694PRO 00.0290.02716.977-0.060-0.0600.0000.0000.0000.000
24A695ASP -1-0.772-0.83913.021-1.319-1.3190.0000.0000.0000.000
25A696SER 00.001-0.00412.5850.0610.0610.0000.0000.0000.000
26A697PHE 00.009-0.0047.219-0.356-0.3560.0000.0000.0000.000
27A698ALA 00.0240.0128.130-0.835-0.8350.0000.0000.0000.000
28A699ALA 00.0260.0128.789-0.939-0.9390.0000.0000.0000.000
29A700LEU 0-0.053-0.0157.585-0.077-0.0770.0000.0000.0000.000
30A701LEU 0-0.009-0.0062.740-1.513-0.9300.391-0.129-0.846-0.001
31A702SER 00.0090.0213.925-4.274-4.0800.001-0.053-0.1430.000
32A703SER 00.0230.0086.054-0.373-0.3730.0000.0000.0000.000
33A704LEU 0-0.034-0.0082.492-5.035-1.1323.017-1.508-5.4110.012
34A705ASN 00.0150.0201.711-37.619-38.53618.333-8.480-8.937-0.076
35A706GLU -1-0.718-0.7843.133-2.820-2.9520.0940.553-0.5150.001
36A707LEU 0-0.031-0.0122.285-0.6731.0440.871-0.504-2.0840.000
37A708GLY 00.0370.0082.653-1.1180.9470.832-1.032-1.866-0.004
38A709GLU -1-0.677-0.8113.137-1.080-1.2240.1640.612-0.6310.001
39A710ARG 10.7500.8456.5574.6754.6750.0000.0000.0000.000
40A711GLN 0-0.013-0.0272.161-7.684-6.3964.907-2.385-3.810-0.004
41A712LEU 00.0060.0215.7311.4731.4730.0000.0000.0000.000
42A713VAL 00.0010.0047.8970.7910.7910.0000.0000.0000.000
43A714HIS 10.8360.9059.2700.2030.2030.0000.0000.0000.000
44A715VAL 00.0060.0077.5190.3190.3190.0000.0000.0000.000
45A716VAL 00.0220.01010.0200.2220.2220.0000.0000.0000.000
46A717LYS 10.8420.91812.1700.2100.2100.0000.0000.0000.000
47A718TRP 0-0.039-0.00711.3700.1090.1090.0000.0000.0000.000
48A719ALA 00.0280.00712.287-0.019-0.0190.0000.0000.0000.000
49A720LYS 10.8000.89614.412-0.638-0.6380.0000.0000.0000.000
50A721ALA 0-0.0250.00417.096-0.083-0.0830.0000.0000.0000.000
51A722LEU 00.0150.02415.252-0.025-0.0250.0000.0000.0000.000
52A723PRO 0-0.0100.00118.940-0.074-0.0740.0000.0000.0000.000
53A724GLY 00.0820.04621.0610.0800.0800.0000.0000.0000.000
54A725PHE 0-0.0010.01013.164-0.020-0.0200.0000.0000.0000.000
55A726ARG 10.8370.90618.657-0.600-0.6000.0000.0000.0000.000
56A727ASN 0-0.0020.01020.954-0.039-0.0390.0000.0000.0000.000
57A728LEU 0-0.0010.02215.722-0.031-0.0310.0000.0000.0000.000
58A729HIS 10.8590.94818.663-0.726-0.7260.0000.0000.0000.000
59A730VAL 00.0430.02017.3140.1360.1360.0000.0000.0000.000
60A731ASP -1-0.701-0.82315.2800.6880.6880.0000.0000.0000.000
61A732ASP -1-0.702-0.80913.6621.2871.2870.0000.0000.0000.000
62A733GLN 0-0.0210.00312.9240.1840.1840.0000.0000.0000.000
63A734MET 00.0070.01510.4350.1510.1510.0000.0000.0000.000
64A735ALA 0-0.0100.0009.1630.4490.4490.0000.0000.0000.000
65A736VAL 0-0.0090.0008.2530.8110.8110.0000.0000.0000.000
66A737ILE 00.0170.0227.5190.5860.5860.0000.0000.0000.000
67A738GLN 00.0260.0254.8210.9130.990-0.001-0.006-0.0710.000
68A739TYR 00.006-0.0053.3785.0875.8480.098-0.254-0.6050.000
69A740SER 00.012-0.0055.461-0.0120.061-0.001-0.003-0.0690.000
70A741TRP 0-0.009-0.0012.467-10.372-3.9505.210-2.222-9.4100.000
71A742MET 0-0.0280.0022.511-8.042-3.2334.376-2.017-7.1670.009
72A743GLY 00.0310.0103.4891.7692.0760.0280.012-0.3470.000
73A744LEU 0-0.012-0.0056.1090.4750.4750.0000.0000.0000.000
74A745MET 0-0.0790.0122.280-5.067-1.3975.905-2.129-7.4460.019
75A746VAL 00.0340.0172.8041.5034.7051.592-1.660-3.1350.010
76A747PHE 00.006-0.0093.418-0.537-0.4060.0670.112-0.3110.002
77A748ALA 00.0180.0015.384-0.835-0.815-0.001-0.006-0.0130.000
78A749MET 0-0.0110.0322.518-6.065-3.7393.253-1.648-3.9310.018
79A750GLY 00.0530.0294.447-3.016-2.8360.003-0.050-0.1340.000
80A751TRP 00.0270.0067.287-1.050-1.0500.0000.0000.0000.000
81A752ARG 10.7840.9022.362-17.369-18.0422.847-0.678-1.4950.011
82A753SER 00.019-0.0066.945-1.190-1.1900.0000.0000.0000.000
83A754PHE 0-0.0190.0259.632-0.763-0.7630.0000.0000.0000.000
84A755THR 0-0.010-0.01811.275-0.420-0.4200.0000.0000.0000.000
85A756ASN 0-0.0010.03010.182-0.783-0.7830.0000.0000.0000.000
86A757VAL 00.0320.04011.634-0.341-0.3410.0000.0000.0000.000
87A758ASN 00.0390.04314.361-0.060-0.0600.0000.0000.0000.000
88A759SER 00.012-0.01111.869-0.035-0.0350.0000.0000.0000.000
89A760ARG 10.8130.93212.946-0.874-0.8740.0000.0000.0000.000
90A761MET 0-0.050-0.01811.583-0.321-0.3210.0000.0000.0000.000
91A762LEU 00.0220.0165.7680.3080.3080.0000.0000.0000.000
92A763TYR 00.022-0.0097.270-1.059-1.0590.0000.0000.0000.000
93A764PHE 00.0150.0032.625-1.7821.9043.593-1.768-5.5110.013
94A765ALA 00.0350.0204.0961.4771.8850.008-0.080-0.3360.000
95A766PRO 00.0150.0216.927-0.169-0.1690.0000.0000.0000.000
96A767ASP -1-0.704-0.8169.202-1.543-1.5430.0000.0000.0000.000
97A768LEU 0-0.018-0.0065.033-0.678-0.6780.0000.0000.0000.000
98A769VAL 0-0.0010.0057.8580.9360.9360.0000.0000.0000.000
99A770PHE 00.032-0.0047.372-0.425-0.4250.0000.0000.0000.000
100A771ASN 00.0020.02110.4130.3410.3410.0000.0000.0000.000
101A772GLU -1-0.701-0.81312.8240.6160.6160.0000.0000.0000.000
102A773TYR 0-0.0230.00014.587-0.096-0.0960.0000.0000.0000.000
103A774ARG 10.7960.88410.7840.4050.4050.0000.0000.0000.000
104A775MET 0-0.035-0.0149.521-0.292-0.2920.0000.0000.0000.000
105A776HIS 10.7910.91210.3530.4510.4510.0000.0000.0000.000
106A777LYS 10.8010.91311.6341.2631.2630.0000.0000.0000.000
107A778SER 00.0510.0075.896-0.368-0.3680.0000.0000.0000.000
108A779ARG 10.8240.8996.8372.0552.0550.0000.0000.0000.000
109A780MET 00.0040.0552.718-2.991-1.4320.677-0.622-1.6130.007
110A781TYR 00.0150.0037.8340.9630.9630.0000.0000.0000.000
111A782SER 00.003-0.01110.9150.2520.2520.0000.0000.0000.000
112A783GLN 00.0460.0166.2450.2310.2310.0000.0000.0000.000
113A784CYS 0-0.065-0.0336.8280.9710.9710.0000.0000.0000.000
114A785VAL 00.0280.0137.7760.3590.3590.0000.0000.0000.000
115A786ARG 10.7880.8899.325-1.612-1.6120.0000.0000.0000.000
116A787MET 00.0030.0153.304-0.5631.0130.419-0.748-1.2480.007
117A788ARG 10.7470.8617.585-1.278-1.2780.0000.0000.0000.000
118A789HIS 10.7970.90310.269-1.958-1.9580.0000.0000.0000.000
119A790LEU 00.0050.0047.257-0.139-0.1390.0000.0000.0000.000
120A791SER 00.021-0.0199.1980.0550.0550.0000.0000.0000.000
121A792GLN 00.0130.02010.834-0.451-0.4510.0000.0000.0000.000
122A793GLU -1-0.684-0.79213.8991.4351.4350.0000.0000.0000.000
123A794PHE 00.0190.0149.376-0.221-0.2210.0000.0000.0000.000
124A795GLY 00.0320.03314.776-0.176-0.1760.0000.0000.0000.000
125A796TRP 0-0.016-0.00216.869-0.102-0.1020.0000.0000.0000.000
126A797LEU 0-0.0300.00617.127-0.155-0.1550.0000.0000.0000.000
127A798GLN 00.0360.04019.876-0.068-0.0680.0000.0000.0000.000
128A799ILE 0-0.0280.01715.602-0.058-0.0580.0000.0000.0000.000
129A800THR 00.0380.01417.7530.0650.0650.0000.0000.0000.000
130A801PRO 00.004-0.00316.0920.1700.1700.0000.0000.0000.000
131A802GLN 00.0470.03416.4330.2200.2200.0000.0000.0000.000
132A803GLU -1-0.750-0.82218.5881.5121.5120.0000.0000.0000.000
133A804PHE 00.0160.0079.2120.1340.1340.0000.0000.0000.000
134A805LEU 0-0.0020.00813.7850.2140.2140.0000.0000.0000.000
135A806CYS 00.0240.01715.1180.0210.0210.0000.0000.0000.000
136A807MET 0-0.050-0.00214.309-0.010-0.0100.0000.0000.0000.000
137A808LYS 10.7960.8738.778-3.342-3.3420.0000.0000.0000.000
138A809ALA 0-0.0010.00212.3680.0860.0860.0000.0000.0000.000
139A810LEU 00.002-0.00915.127-0.052-0.0520.0000.0000.0000.000
140A811LEU 00.0110.0189.005-0.008-0.0080.0000.0000.0000.000
141A812LEU 00.0090.0339.9350.1990.1990.0000.0000.0000.000
142A813PHE 0-0.0030.01111.7180.0190.0190.0000.0000.0000.000
143A814SER 0-0.001-0.00512.569-0.302-0.3020.0000.0000.0000.000
144A815ILE 0-0.042-0.0047.637-0.039-0.0390.0000.0000.0000.000
145A816ILE 00.0150.03211.5810.0650.0650.0000.0000.0000.000
146A817PRO 00.0190.01813.0640.0100.0100.0000.0000.0000.000
147A818VAL 0-0.0020.01314.627-0.091-0.0910.0000.0000.0000.000
148A819ASP -1-0.763-0.78917.4580.5840.5840.0000.0000.0000.000
149A820GLY 00.0350.05318.035-0.085-0.0850.0000.0000.0000.000
150A821LEU 0-0.018-0.00113.9690.0430.0430.0000.0000.0000.000
151A822LYS 10.7750.89617.616-0.769-0.7690.0000.0000.0000.000
152A823ASN 0-0.028-0.01419.684-0.103-0.1030.0000.0000.0000.000
153A824GLN 0-0.0030.00117.9730.0960.0960.0000.0000.0000.000
154A825LYS 10.8290.90820.748-0.526-0.5260.0000.0000.0000.000
155A826PHE 00.0350.01521.5540.0080.0080.0000.0000.0000.000
156A827PHE 00.0200.01614.0890.0280.0280.0000.0000.0000.000
157A828ASP -1-0.676-0.79419.3361.1281.1280.0000.0000.0000.000
158A829GLU -1-0.688-0.78521.6400.7600.7600.0000.0000.0000.000
159A830LEU 00.0000.02218.1530.0110.0110.0000.0000.0000.000
160A831ARG 10.8250.88616.811-1.629-1.6290.0000.0000.0000.000
161A832MET 0-0.061-0.00319.8430.0130.0130.0000.0000.0000.000
162A833ASN 0-0.014-0.00223.421-0.029-0.0290.0000.0000.0000.000
163A834TYR 00.039-0.01019.2160.0410.0410.0000.0000.0000.000
164A835ILE 0-0.032-0.00121.2530.0480.0480.0000.0000.0000.000
165A836LYS 10.8170.91622.946-1.007-1.0070.0000.0000.0000.000
166A837GLU -1-0.679-0.77222.8280.9220.9220.0000.0000.0000.000
167A838LEU 00.0600.02319.106-0.006-0.0060.0000.0000.0000.000
168A839ASP -1-0.793-0.84822.5621.0271.0270.0000.0000.0000.000
169A840ARG 10.7790.88526.018-0.899-0.8990.0000.0000.0000.000
170A841ILE 0-0.0180.01021.087-0.043-0.0430.0000.0000.0000.000
171A842ILE 0-0.0160.01222.671-0.026-0.0260.0000.0000.0000.000
172A843ALA 00.0320.00625.763-0.040-0.0400.0000.0000.0000.000
173A844CYS 0-0.0590.00527.752-0.085-0.0850.0000.0000.0000.000
174A845LYS 10.7940.90328.704-0.708-0.7080.0000.0000.0000.000
175A846ARG 10.8040.89225.335-1.036-1.0360.0000.0000.0000.000
176A847LYS 10.8110.92231.966-0.502-0.5020.0000.0000.0000.000
177A848ASN 00.0260.01534.642-0.023-0.0230.0000.0000.0000.000
178A849PRO 00.0510.02133.2020.0470.0470.0000.0000.0000.000
179A850THR 00.0130.00532.1030.0440.0440.0000.0000.0000.000
180A851SER 0-0.036-0.00830.5920.0570.0570.0000.0000.0000.000
181A852CYS 0-0.0130.00628.3600.0660.0660.0000.0000.0000.000
182A853SER 0-0.002-0.00827.2720.0820.0820.0000.0000.0000.000
183A854ARG 10.8300.91026.674-0.753-0.7530.0000.0000.0000.000
184A855ARG 10.7920.87521.334-1.321-1.3210.0000.0000.0000.000
185A856PHE 00.0400.01522.7890.1030.1030.0000.0000.0000.000
186A857TYR 0-0.077-0.01322.3720.0940.0940.0000.0000.0000.000
187A858GLN 00.0210.01421.1920.1130.1130.0000.0000.0000.000
188A859LEU 00.0410.02418.3320.1510.1510.0000.0000.0000.000
189A860THR 00.022-0.00317.3000.1620.1620.0000.0000.0000.000
190A861LYS 10.7690.88117.810-1.084-1.0840.0000.0000.0000.000
191A862LEU 00.0120.02713.5520.0450.0450.0000.0000.0000.000
192A863LEU 00.0410.03212.7940.2570.2570.0000.0000.0000.000
193A864ASP -1-0.695-0.83413.1261.9151.9150.0000.0000.0000.000
194A865SER 0-0.101-0.02812.9570.0440.0440.0000.0000.0000.000
195A866VAL 00.0610.0287.5110.0850.0850.0000.0000.0000.000
196A867GLN 00.0260.0268.9680.5490.5490.0000.0000.0000.000
197A868PRO 00.005-0.00410.7550.0330.0330.0000.0000.0000.000
198A869ILE 0-0.0100.0045.498-0.174-0.1740.0000.0000.0000.000
199A870ALA 00.0440.0136.3590.0500.0500.0000.0000.0000.000
200A871ARG 10.8120.8947.374-1.567-1.5670.0000.0000.0000.000
201A872GLU -1-0.708-0.7889.2840.5160.5160.0000.0000.0000.000
202A873LEU 00.0230.0112.810-2.932-1.0730.352-0.588-1.6210.005
203A874HIS 00.0070.0113.416-2.413-0.3000.208-0.566-1.7560.001
204A875GLN 00.0290.0446.287-1.633-1.6330.0000.0000.0000.000
205A876PHE 0-0.0110.0023.101-1.047-0.2990.088-0.129-0.7070.000
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