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: 8J46Y

Calculation Name: 3B66-A-MD59-10100ps

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 -12787294.236419
FMO2-HF: Nuclear repulsion 12547550.489677
FMO2-HF: Total energy -239743.746742
FMO2-MP2: Total energy -240383.494858


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.
-142.117-89.00883.014-40.311-95.813-0.043


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.
-142.117-89.00883.014-40.311-95.8130.043
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 : 0.041 / q_NPA : -0.018
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 00.036-0.00426.716-0.009-0.0090.0000.0000.0000.000
2A673PHE 0-0.031-0.02020.5960.0630.0630.0000.0000.0000.000
3A674LEU 0-0.023-0.02020.3420.0900.0900.0000.0000.0000.000
4A675ASN 0-0.0090.01921.0750.1150.1150.0000.0000.0000.000
5A676VAL 00.0480.02921.0610.0110.0110.0000.0000.0000.000
6A677LEU 00.0080.00317.2680.0520.0520.0000.0000.0000.000
7A678GLU -1-0.711-0.78716.6721.2641.2640.0000.0000.0000.000
8A679ALA 00.0130.03317.5530.0280.0280.0000.0000.0000.000
9A680ILE 00.0040.01516.005-0.098-0.0980.0000.0000.0000.000
10A681GLU -1-0.692-0.78010.4023.2443.2440.0000.0000.0000.000
11A682PRO 0-0.0100.0169.448-0.202-0.2020.0000.0000.0000.000
12A683GLY 00.0370.04611.0460.4110.4110.0000.0000.0000.000
13A684VAL 0-0.028-0.0089.8990.3830.3830.0000.0000.0000.000
14A685VAL 0-0.0340.0046.525-0.549-0.5490.0000.0000.0000.000
15A686CYS 0-0.022-0.0087.3870.6510.6510.0000.0000.0000.000
16A687ALA 00.0090.0016.450-0.653-0.6530.0000.0000.0000.000
17A688GLY 00.0430.0257.723-0.464-0.4640.0000.0000.0000.000
18A689HIS 10.8010.9179.2942.7982.7980.0000.0000.0000.000
19A690ASP -1-0.729-0.81411.264-0.935-0.9350.0000.0000.0000.000
20A691ASN 00.013-0.01912.389-0.123-0.1230.0000.0000.0000.000
21A692ASN 00.0440.05315.9470.2750.2750.0000.0000.0000.000
22A693GLN 0-0.0060.05316.7380.0840.0840.0000.0000.0000.000
23A694PRO 00.0060.01717.217-0.030-0.0300.0000.0000.0000.000
24A695ASP -1-0.720-0.81212.982-1.315-1.3150.0000.0000.0000.000
25A696SER 0-0.015-0.00812.5750.0640.0640.0000.0000.0000.000
26A697PHE 00.0360.0117.073-0.286-0.2860.0000.0000.0000.000
27A698ALA 00.0330.0158.161-0.767-0.7670.0000.0000.0000.000
28A699ALA 00.0100.0098.652-0.910-0.9100.0000.0000.0000.000
29A700LEU 0-0.049-0.0167.474-0.100-0.1000.0000.0000.0000.000
30A701LEU 0-0.017-0.0062.697-1.586-1.0180.466-0.134-0.9010.000
31A702SER 0-0.009-0.0033.888-3.929-3.7430.001-0.058-0.1290.000
32A703SER 00.0170.0026.088-0.296-0.2960.0000.0000.0000.000
33A704LEU 0-0.021-0.0012.389-4.575-0.8102.699-1.459-5.0040.013
34A705ASN 00.0080.0241.664-37.355-40.59521.348-9.204-8.903-0.074
35A706GLU -1-0.716-0.7883.098-3.278-3.3950.1040.567-0.5550.001
36A707LEU 0-0.031-0.0142.242-0.6281.1541.075-0.584-2.2730.001
37A708GLY 00.0390.0142.634-1.7410.4640.918-1.166-1.957-0.005
38A709GLU -1-0.682-0.8143.067-0.924-1.1800.1820.715-0.6410.001
39A710ARG 10.7640.8656.4774.8034.8030.0000.0000.0000.000
40A711GLN 0-0.024-0.0362.171-9.546-8.3035.537-2.520-4.260-0.011
41A712LEU 00.0080.0215.7161.5331.5330.0000.0000.0000.000
42A713VAL 0-0.0120.0027.7610.8810.8810.0000.0000.0000.000
43A714HIS 10.8530.9119.1070.5100.5100.0000.0000.0000.000
44A715VAL 00.0080.0127.4780.3780.3780.0000.0000.0000.000
45A716VAL 00.0090.0069.9760.2630.2630.0000.0000.0000.000
46A717LYS 10.7830.88612.0690.3380.3380.0000.0000.0000.000
47A718TRP 0-0.0050.00211.3600.1350.1350.0000.0000.0000.000
48A719ALA 00.0280.00812.345-0.010-0.0100.0000.0000.0000.000
49A720LYS 10.8330.90614.467-0.526-0.5260.0000.0000.0000.000
50A721ALA 0-0.0110.01617.125-0.076-0.0760.0000.0000.0000.000
51A722LEU 0-0.0020.02215.274-0.017-0.0170.0000.0000.0000.000
52A723PRO 00.0070.01018.921-0.076-0.0760.0000.0000.0000.000
53A724GLY 00.0560.03820.8570.0860.0860.0000.0000.0000.000
54A725PHE 00.0030.00913.356-0.027-0.0270.0000.0000.0000.000
55A726ARG 10.8280.89618.885-0.519-0.5190.0000.0000.0000.000
56A727ASN 00.0320.04221.120-0.024-0.0240.0000.0000.0000.000
57A728LEU 0-0.0050.01715.997-0.016-0.0160.0000.0000.0000.000
58A729HIS 10.8870.96118.943-0.667-0.6670.0000.0000.0000.000
59A730VAL 00.0270.00917.5120.1170.1170.0000.0000.0000.000
60A731ASP -1-0.744-0.85515.5720.6070.6070.0000.0000.0000.000
61A732ASP -1-0.739-0.84013.9231.2161.2160.0000.0000.0000.000
62A733GLN 00.0030.02113.1770.1730.1730.0000.0000.0000.000
63A734MET 00.0190.03010.6260.0830.0830.0000.0000.0000.000
64A735ALA 0-0.0010.0029.4120.4080.4080.0000.0000.0000.000
65A736VAL 0-0.0050.0028.5430.7400.7400.0000.0000.0000.000
66A737ILE 00.0120.0177.8330.5090.5090.0000.0000.0000.000
67A738GLN 00.0120.0025.1060.7390.799-0.001-0.004-0.0550.000
68A739TYR 00.0180.0053.6493.9784.4500.024-0.119-0.3780.000
69A740SER 00.0100.0025.4130.5520.625-0.001-0.002-0.0710.000
70A741TRP 0-0.0040.0042.534-10.310-3.4964.684-2.144-9.354-0.005
71A742MET 0-0.0180.0052.453-9.477-3.9665.881-2.687-8.7040.016
72A743GLY 00.0360.0133.3361.7071.9930.0490.073-0.4070.000
73A744LEU 0-0.018-0.0066.2020.3660.3660.0000.0000.0000.000
74A745MET 0-0.0720.0082.212-5.672-2.1566.715-2.216-8.0150.018
75A746VAL 00.0250.0162.6731.5114.6631.374-1.579-2.9460.010
76A747PHE 00.014-0.0053.485-0.686-0.4680.0570.025-0.2990.002
77A748ALA 00.0230.0085.349-0.850-0.830-0.001-0.006-0.0130.000
78A749MET 0-0.0350.0152.611-6.145-3.5512.575-1.502-3.6660.017
79A750GLY 00.0530.0294.585-2.825-2.6710.001-0.035-0.1200.000
80A751TRP 00.0350.0187.408-1.003-1.0030.0000.0000.0000.000
81A752ARG 10.7910.8892.245-17.990-19.2293.791-0.899-1.6520.013
82A753SER 00.008-0.0146.984-1.167-1.1670.0000.0000.0000.000
83A754PHE 0-0.0110.0289.690-0.721-0.7210.0000.0000.0000.000
84A755THR 00.009-0.00511.383-0.441-0.4410.0000.0000.0000.000
85A756ASN 0-0.0180.01110.294-0.849-0.8490.0000.0000.0000.000
86A757VAL 00.0030.01411.734-0.340-0.3400.0000.0000.0000.000
87A758ASN 00.0620.05614.457-0.041-0.0410.0000.0000.0000.000
88A759SER 00.0330.00211.951-0.033-0.0330.0000.0000.0000.000
89A760ARG 10.8200.93112.989-0.789-0.7890.0000.0000.0000.000
90A761MET 0-0.0230.01111.588-0.349-0.3490.0000.0000.0000.000
91A762LEU 0-0.0110.0035.9200.3070.3070.0000.0000.0000.000
92A763TYR 0-0.003-0.0197.268-1.134-1.1340.0000.0000.0000.000
93A764PHE 00.0300.0132.679-2.1731.8673.323-1.835-5.5280.015
94A765ALA 00.0380.0294.0751.0391.4640.010-0.083-0.3530.000
95A766PRO 00.0500.0306.937-0.143-0.1430.0000.0000.0000.000
96A767ASP -1-0.747-0.8339.422-1.519-1.5190.0000.0000.0000.000
97A768LEU 0-0.002-0.0015.275-0.736-0.7360.0000.0000.0000.000
98A769VAL 00.0000.0038.0010.8120.8120.0000.0000.0000.000
99A770PHE 00.022-0.0067.289-0.510-0.5100.0000.0000.0000.000
100A771ASN 00.0110.01510.3440.3380.3380.0000.0000.0000.000
101A772GLU -1-0.681-0.78512.8730.5880.5880.0000.0000.0000.000
102A773TYR 0-0.041-0.01514.651-0.119-0.1190.0000.0000.0000.000
103A774ARG 10.7970.87110.6950.4360.4360.0000.0000.0000.000
104A775MET 0-0.031-0.0099.388-0.300-0.3000.0000.0000.0000.000
105A776HIS 10.8110.91510.3310.4540.4540.0000.0000.0000.000
106A777LYS 10.8100.92811.6691.1781.1780.0000.0000.0000.000
107A778SER 00.0330.0015.934-0.371-0.3710.0000.0000.0000.000
108A779ARG 10.8170.9026.7911.9671.9670.0000.0000.0000.000
109A780MET 00.0120.0572.813-2.881-1.2530.584-0.617-1.5960.007
110A781TYR 00.0080.0017.8320.9390.9390.0000.0000.0000.000
111A782SER 0-0.027-0.02710.8450.3000.3000.0000.0000.0000.000
112A783GLN 00.0370.0146.2460.1590.1590.0000.0000.0000.000
113A784CYS 0-0.054-0.0256.8680.9620.9620.0000.0000.0000.000
114A785VAL 00.0330.0187.8030.3220.3220.0000.0000.0000.000
115A786ARG 10.8070.8929.202-1.752-1.7520.0000.0000.0000.000
116A787MET 0-0.0080.0053.283-0.5481.0340.608-0.804-1.3860.008
117A788ARG 10.8110.8887.563-1.257-1.2570.0000.0000.0000.000
118A789HIS 10.8080.90510.308-1.962-1.9620.0000.0000.0000.000
119A790LEU 00.0010.0007.253-0.145-0.1450.0000.0000.0000.000
120A791SER 00.017-0.0199.1430.0400.0400.0000.0000.0000.000
121A792GLN 0-0.0020.01110.763-0.438-0.4380.0000.0000.0000.000
122A793GLU -1-0.697-0.80713.9001.4031.4030.0000.0000.0000.000
123A794PHE 00.0070.0039.457-0.219-0.2190.0000.0000.0000.000
124A795GLY 00.0310.03514.848-0.172-0.1720.0000.0000.0000.000
125A796TRP 0-0.014-0.01116.788-0.120-0.1200.0000.0000.0000.000
126A797LEU 0-0.0210.00917.278-0.161-0.1610.0000.0000.0000.000
127A798GLN 00.0360.03319.934-0.065-0.0650.0000.0000.0000.000
128A799ILE 0-0.0360.00715.726-0.060-0.0600.0000.0000.0000.000
129A800THR 00.0330.02218.0130.0880.0880.0000.0000.0000.000
130A801PRO 00.005-0.00116.0380.1720.1720.0000.0000.0000.000
131A802GLN 00.0500.02416.4410.2020.2020.0000.0000.0000.000
132A803GLU -1-0.717-0.80118.6981.4851.4850.0000.0000.0000.000
133A804PHE 0-0.003-0.0029.1970.1100.1100.0000.0000.0000.000
134A805LEU 0-0.015-0.00113.4840.2090.2090.0000.0000.0000.000
135A806CYS 0-0.0080.03015.0540.0260.0260.0000.0000.0000.000
136A807MET 0-0.0220.00114.3230.0180.0180.0000.0000.0000.000
137A808LYS 10.7750.8728.730-3.212-3.2120.0000.0000.0000.000
138A809ALA 00.0090.00612.5100.0730.0730.0000.0000.0000.000
139A810LEU 00.014-0.00215.245-0.057-0.0570.0000.0000.0000.000
140A811LEU 0-0.0020.0179.4440.0000.0000.0000.0000.0000.000
141A812LEU 00.0140.0369.9900.2470.2470.0000.0000.0000.000
142A813PHE 00.0000.01411.7320.0130.0130.0000.0000.0000.000
143A814SER 0-0.004-0.01012.434-0.265-0.2650.0000.0000.0000.000
144A815ILE 0-0.042-0.0087.7140.0090.0090.0000.0000.0000.000
145A816ILE 00.0110.03311.6060.0410.0410.0000.0000.0000.000
146A817PRO 00.0220.01812.9340.0000.0000.0000.0000.0000.000
147A818VAL 0-0.0040.01414.768-0.085-0.0850.0000.0000.0000.000
148A819ASP -1-0.687-0.75817.6150.6130.6130.0000.0000.0000.000
149A820GLY 00.0110.02818.091-0.078-0.0780.0000.0000.0000.000
150A821LEU 0-0.0090.00514.0360.0100.0100.0000.0000.0000.000
151A822LYS 10.8540.93017.575-0.724-0.7240.0000.0000.0000.000
152A823ASN 0-0.025-0.00419.931-0.095-0.0950.0000.0000.0000.000
153A824GLN 00.0230.01417.9450.0780.0780.0000.0000.0000.000
154A825LYS 10.8640.92421.034-0.509-0.5090.0000.0000.0000.000
155A826PHE 00.0020.00621.7340.0190.0190.0000.0000.0000.000
156A827PHE 00.0350.01814.1650.0290.0290.0000.0000.0000.000
157A828ASP -1-0.685-0.79619.4461.1251.1250.0000.0000.0000.000
158A829GLU -1-0.731-0.80121.5220.7440.7440.0000.0000.0000.000
159A830LEU 00.0000.02518.3420.0090.0090.0000.0000.0000.000
160A831ARG 10.8330.89216.669-1.606-1.6060.0000.0000.0000.000
161A832MET 0-0.0460.00919.7550.0180.0180.0000.0000.0000.000
162A833ASN 00.0060.00223.411-0.016-0.0160.0000.0000.0000.000
163A834TYR 00.025-0.01219.1700.0410.0410.0000.0000.0000.000
164A835ILE 0-0.0160.00221.0970.0430.0430.0000.0000.0000.000
165A836LYS 10.7680.89522.936-0.999-0.9990.0000.0000.0000.000
166A837GLU -1-0.683-0.78823.0490.8950.8950.0000.0000.0000.000
167A838LEU 00.023-0.00319.262-0.005-0.0050.0000.0000.0000.000
168A839ASP -1-0.703-0.80022.7521.0041.0040.0000.0000.0000.000
169A840ARG 10.7660.89526.197-0.865-0.8650.0000.0000.0000.000
170A841ILE 00.0120.01421.268-0.039-0.0390.0000.0000.0000.000
171A842ILE 0-0.0060.00822.768-0.024-0.0240.0000.0000.0000.000
172A843ALA 00.010-0.00925.897-0.039-0.0390.0000.0000.0000.000
173A844CYS 0-0.0330.01027.529-0.071-0.0710.0000.0000.0000.000
174A845LYS 10.8060.92028.879-0.683-0.6830.0000.0000.0000.000
175A846ARG 10.7750.86425.298-1.023-1.0230.0000.0000.0000.000
176A847LYS 10.8790.95332.140-0.488-0.4880.0000.0000.0000.000
177A848ASN 0-0.039-0.01934.624-0.029-0.0290.0000.0000.0000.000
178A849PRO 00.0750.03733.2790.0450.0450.0000.0000.0000.000
179A850THR 0-0.038-0.01832.3070.0410.0410.0000.0000.0000.000
180A851SER 00.0220.01630.5700.0600.0600.0000.0000.0000.000
181A852CYS 0-0.0140.00728.4770.0670.0670.0000.0000.0000.000
182A853SER 00.0000.00727.4310.0650.0650.0000.0000.0000.000
183A854ARG 10.8210.89726.765-0.747-0.7470.0000.0000.0000.000
184A855ARG 10.7670.86621.228-1.305-1.3050.0000.0000.0000.000
185A856PHE 00.0540.02222.7730.1110.1110.0000.0000.0000.000
186A857TYR 0-0.0330.00322.5440.0860.0860.0000.0000.0000.000
187A858GLN 00.0290.00921.1680.1020.1020.0000.0000.0000.000
188A859LEU 00.0280.02418.3740.1500.1500.0000.0000.0000.000
189A860THR 00.016-0.01117.3630.1620.1620.0000.0000.0000.000
190A861LYS 10.7560.88618.062-1.144-1.1440.0000.0000.0000.000
191A862LEU 00.0230.02613.5180.0560.0560.0000.0000.0000.000
192A863LEU 00.0070.02613.1400.2610.2610.0000.0000.0000.000
193A864ASP -1-0.707-0.82213.1511.9241.9240.0000.0000.0000.000
194A865SER 0-0.081-0.03913.2420.0830.0830.0000.0000.0000.000
195A866VAL 00.0480.0227.6000.1400.1400.0000.0000.0000.000
196A867GLN 00.0260.0278.9310.6880.6880.0000.0000.0000.000
197A868PRO 0-0.009-0.00910.8290.0710.0710.0000.0000.0000.000
198A869ILE 0-0.016-0.0025.520-0.207-0.2070.0000.0000.0000.000
199A870ALA 00.0490.0236.5410.1440.1440.0000.0000.0000.000
200A871ARG 10.7990.8957.523-1.708-1.7080.0000.0000.0000.000
201A872GLU -1-0.716-0.8179.4510.6410.6410.0000.0000.0000.000
202A873LEU 00.0240.0142.870-2.903-1.1380.285-0.552-1.4980.004
203A874HIS 00.0050.0073.525-1.7210.1700.169-0.481-1.5780.001
204A875GLN 0-0.035-0.0086.376-1.510-1.5100.0000.0000.0000.000
205A876PHE 00.0050.0183.116-1.105-0.3810.073-0.124-0.6720.000
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