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: V2J61

Calculation Name: 3B66-A-MD59-10400ps

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 -12827306.724846
FMO2-HF: Nuclear repulsion 12587562.629741
FMO2-HF: Total energy -239744.095106
FMO2-MP2: Total energy -240383.989218


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.
-142.864-87.75678.556-39.596-94.066-0.037


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.
-142.864-87.75678.556-39.596-94.0660.037
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 : 0.035 / q_NPA : -0.027
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 00.045-0.00226.958-0.009-0.0090.0000.0000.0000.000
2A673PHE 0-0.047-0.02220.8270.0580.0580.0000.0000.0000.000
3A674LEU 0-0.013-0.01320.8090.0760.0760.0000.0000.0000.000
4A675ASN 0-0.0090.00821.2190.1130.1130.0000.0000.0000.000
5A676VAL 0-0.0060.01021.071-0.003-0.0030.0000.0000.0000.000
6A677LEU 00.0030.00417.4910.0480.0480.0000.0000.0000.000
7A678GLU -1-0.702-0.79316.8081.2481.2480.0000.0000.0000.000
8A679ALA 00.0090.01717.7580.0280.0280.0000.0000.0000.000
9A680ILE 0-0.0070.01116.165-0.077-0.0770.0000.0000.0000.000
10A681GLU -1-0.700-0.77610.5363.1513.1510.0000.0000.0000.000
11A682PRO 0-0.0150.0119.732-0.208-0.2080.0000.0000.0000.000
12A683GLY 00.0420.04411.2610.3850.3850.0000.0000.0000.000
13A684VAL 0-0.0310.0059.8110.4390.4390.0000.0000.0000.000
14A685VAL 0-0.0250.0216.412-0.587-0.5870.0000.0000.0000.000
15A686CYS 0-0.032-0.0177.8300.8460.8460.0000.0000.0000.000
16A687ALA 00.010-0.0056.486-0.690-0.6900.0000.0000.0000.000
17A688GLY 00.0370.0357.785-0.606-0.6060.0000.0000.0000.000
18A689HIS 10.7990.9129.4512.5702.5700.0000.0000.0000.000
19A690ASP -1-0.681-0.77411.423-0.864-0.8640.0000.0000.0000.000
20A691ASN 0-0.014-0.02412.470-0.103-0.1030.0000.0000.0000.000
21A692ASN 00.0460.05816.1140.2790.2790.0000.0000.0000.000
22A693GLN 0-0.0090.06216.6950.0820.0820.0000.0000.0000.000
23A694PRO 0-0.0050.02217.101-0.033-0.0330.0000.0000.0000.000
24A695ASP -1-0.697-0.80313.148-1.193-1.1930.0000.0000.0000.000
25A696SER 00.006-0.01312.524-0.017-0.0170.0000.0000.0000.000
26A697PHE 00.0270.0087.112-0.413-0.4130.0000.0000.0000.000
27A698ALA 00.0310.0148.191-0.880-0.8800.0000.0000.0000.000
28A699ALA 00.0100.0218.858-0.990-0.9900.0000.0000.0000.000
29A700LEU 0-0.052-0.0197.542-0.074-0.0740.0000.0000.0000.000
30A701LEU 0-0.007-0.0052.645-1.293-0.8170.738-0.164-1.0500.000
31A702SER 00.0020.0083.921-3.598-3.4310.001-0.055-0.1130.000
32A703SER 00.001-0.0076.068-0.424-0.4240.0000.0000.0000.000
33A704LEU 0-0.0210.0022.609-4.389-0.6361.964-1.335-4.3830.012
34A705ASN 0-0.0160.0191.655-38.282-41.48321.502-9.365-8.936-0.075
35A706GLU -1-0.695-0.7673.149-3.063-3.0000.0880.388-0.5390.001
36A707LEU 00.0030.0052.272-0.6421.0420.843-0.502-2.0260.000
37A708GLY 00.0390.0102.615-1.8880.2881.386-1.446-2.116-0.004
38A709GLU -1-0.700-0.8112.901-0.368-1.3130.2681.360-0.6830.001
39A710ARG 10.7670.8616.4874.5564.5560.0000.0000.0000.000
40A711GLN 0-0.002-0.0132.223-8.114-6.4834.660-2.255-4.035-0.007
41A712LEU 00.0060.0265.8571.5181.5180.0000.0000.0000.000
42A713VAL 00.0000.0047.7870.8930.8930.0000.0000.0000.000
43A714HIS 10.8300.9019.0230.4780.4780.0000.0000.0000.000
44A715VAL 00.0170.0157.4000.3450.3450.0000.0000.0000.000
45A716VAL 00.002-0.00210.0640.2390.2390.0000.0000.0000.000
46A717LYS 10.8000.90212.1320.3120.3120.0000.0000.0000.000
47A718TRP 0-0.018-0.00411.4380.1330.1330.0000.0000.0000.000
48A719ALA 00.0220.00612.3730.0080.0080.0000.0000.0000.000
49A720LYS 10.7870.87914.479-0.553-0.5530.0000.0000.0000.000
50A721ALA 00.0130.03017.039-0.057-0.0570.0000.0000.0000.000
51A722LEU 00.0110.03315.308-0.018-0.0180.0000.0000.0000.000
52A723PRO 00.0100.00618.924-0.079-0.0790.0000.0000.0000.000
53A724GLY 00.0580.03120.8380.0870.0870.0000.0000.0000.000
54A725PHE 00.0260.01813.355-0.034-0.0340.0000.0000.0000.000
55A726ARG 10.7830.87318.886-0.521-0.5210.0000.0000.0000.000
56A727ASN 00.0290.02221.142-0.029-0.0290.0000.0000.0000.000
57A728LEU 0-0.0160.01815.925-0.018-0.0180.0000.0000.0000.000
58A729HIS 10.9000.95518.803-0.662-0.6620.0000.0000.0000.000
59A730VAL 00.0080.00417.4720.1120.1120.0000.0000.0000.000
60A731ASP -1-0.767-0.85615.5330.5760.5760.0000.0000.0000.000
61A732ASP -1-0.702-0.82513.8431.1861.1860.0000.0000.0000.000
62A733GLN 00.0160.03613.0850.1570.1570.0000.0000.0000.000
63A734MET 0-0.0320.00110.4180.0910.0910.0000.0000.0000.000
64A735ALA 0-0.014-0.0019.3240.4130.4130.0000.0000.0000.000
65A736VAL 00.0040.0058.4740.7640.7640.0000.0000.0000.000
66A737ILE 00.0090.0197.8680.6140.6140.0000.0000.0000.000
67A738GLN 0-0.009-0.0074.9930.6830.772-0.001-0.004-0.0830.000
68A739TYR 00.026-0.0063.6363.7544.2650.026-0.129-0.4080.000
69A740SER 00.0200.0035.6410.2490.312-0.001-0.002-0.0600.000
70A741TRP 0-0.027-0.0092.544-10.020-3.1834.412-2.131-9.118-0.003
71A742MET 0-0.026-0.0052.481-9.672-3.9234.785-2.445-8.0880.013
72A743GLY 00.0300.0163.4191.4411.7910.0360.018-0.4060.000
73A744LEU 0-0.016-0.0046.0880.3410.3410.0000.0000.0000.000
74A745MET 0-0.0770.0102.179-5.433-1.9606.478-2.106-7.8460.018
75A746VAL 00.0290.0142.7191.5444.5361.508-1.532-2.9690.010
76A747PHE 00.001-0.0123.422-0.532-0.4150.0640.111-0.2910.002
77A748ALA 00.0270.0075.535-0.788-0.7880.0000.0000.0000.000
78A749MET 0-0.0260.0212.560-5.881-3.3912.884-1.592-3.7820.017
79A750GLY 00.0540.0294.482-2.851-2.6740.002-0.045-0.1350.000
80A751TRP 00.0210.0097.300-0.989-0.9890.0000.0000.0000.000
81A752ARG 10.8010.9042.386-17.593-18.0272.478-0.630-1.4150.011
82A753SER 00.010-0.0136.967-1.067-1.0670.0000.0000.0000.000
83A754PHE 0-0.0440.0109.659-0.726-0.7260.0000.0000.0000.000
84A755THR 00.0210.00011.397-0.401-0.4010.0000.0000.0000.000
85A756ASN 0-0.0240.0259.846-0.829-0.8290.0000.0000.0000.000
86A757VAL 00.0050.02111.538-0.319-0.3190.0000.0000.0000.000
87A758ASN 00.0480.04014.320-0.019-0.0190.0000.0000.0000.000
88A759SER 00.005-0.01111.864-0.022-0.0220.0000.0000.0000.000
89A760ARG 10.7810.91712.865-0.862-0.8620.0000.0000.0000.000
90A761MET 0-0.0130.00011.552-0.350-0.3500.0000.0000.0000.000
91A762LEU 0-0.019-0.0015.8880.3040.3040.0000.0000.0000.000
92A763TYR 00.017-0.0077.112-1.100-1.1000.0000.0000.0000.000
93A764PHE 00.0110.0072.717-1.8452.1653.060-1.786-5.2840.015
94A765ALA 00.0580.0353.9121.6982.1910.021-0.117-0.3980.000
95A766PRO 00.0190.0216.728-0.234-0.2340.0000.0000.0000.000
96A767ASP -1-0.736-0.8339.459-1.341-1.3410.0000.0000.0000.000
97A768LEU 00.0020.0005.344-0.722-0.7220.0000.0000.0000.000
98A769VAL 00.0160.0127.9840.8380.8380.0000.0000.0000.000
99A770PHE 00.024-0.0057.292-0.512-0.5120.0000.0000.0000.000
100A771ASN 00.0160.01110.3340.3370.3370.0000.0000.0000.000
101A772GLU -1-0.715-0.80212.7170.6630.6630.0000.0000.0000.000
102A773TYR 0-0.007-0.01014.397-0.095-0.0950.0000.0000.0000.000
103A774ARG 10.7970.88810.8150.3050.3050.0000.0000.0000.000
104A775MET 0-0.035-0.0139.443-0.310-0.3100.0000.0000.0000.000
105A776HIS 10.8040.91310.1790.3880.3880.0000.0000.0000.000
106A777LYS 10.8150.93011.5721.1861.1860.0000.0000.0000.000
107A778SER 00.016-0.0045.819-0.361-0.3610.0000.0000.0000.000
108A779ARG 10.7960.8886.6901.8351.8350.0000.0000.0000.000
109A780MET 00.0250.0642.871-2.893-1.3030.486-0.584-1.4930.006
110A781TYR 00.014-0.0037.8220.9390.9390.0000.0000.0000.000
111A782SER 0-0.033-0.02710.9000.3870.3870.0000.0000.0000.000
112A783GLN 00.0250.0186.2830.1630.1630.0000.0000.0000.000
113A784CYS 0-0.054-0.0256.8220.9570.9570.0000.0000.0000.000
114A785VAL 00.0230.0147.7720.3450.3450.0000.0000.0000.000
115A786ARG 10.7740.8939.220-1.710-1.7100.0000.0000.0000.000
116A787MET 00.0050.0183.232-0.7190.9150.417-0.774-1.2760.007
117A788ARG 10.8310.9017.599-1.350-1.3500.0000.0000.0000.000
118A789HIS 10.7810.90110.299-2.027-2.0270.0000.0000.0000.000
119A790LEU 0-0.009-0.0077.276-0.181-0.1810.0000.0000.0000.000
120A791SER 00.024-0.0199.0890.0640.0640.0000.0000.0000.000
121A792GLN 00.0280.01910.737-0.459-0.4590.0000.0000.0000.000
122A793GLU -1-0.722-0.81613.8651.4721.4720.0000.0000.0000.000
123A794PHE 00.0270.0189.444-0.227-0.2270.0000.0000.0000.000
124A795GLY 00.0410.04214.854-0.171-0.1710.0000.0000.0000.000
125A796TRP 0-0.059-0.03016.889-0.127-0.1270.0000.0000.0000.000
126A797LEU 0-0.0110.00817.273-0.149-0.1490.0000.0000.0000.000
127A798GLN 0-0.031-0.01019.927-0.054-0.0540.0000.0000.0000.000
128A799ILE 0-0.0460.00415.718-0.055-0.0550.0000.0000.0000.000
129A800THR 00.0380.02018.1110.0920.0920.0000.0000.0000.000
130A801PRO 00.0410.00616.2010.1700.1700.0000.0000.0000.000
131A802GLN 00.0240.00716.5880.1850.1850.0000.0000.0000.000
132A803GLU -1-0.704-0.80718.7971.4821.4820.0000.0000.0000.000
133A804PHE 00.0020.0039.3090.1100.1100.0000.0000.0000.000
134A805LEU 0-0.0080.00513.9030.2020.2020.0000.0000.0000.000
135A806CYS 00.0240.02415.310-0.002-0.0020.0000.0000.0000.000
136A807MET 0-0.056-0.00614.2930.0040.0040.0000.0000.0000.000
137A808LYS 10.7760.8738.938-3.164-3.1640.0000.0000.0000.000
138A809ALA 0-0.0010.00112.4680.0770.0770.0000.0000.0000.000
139A810LEU 0-0.001-0.00515.197-0.045-0.0450.0000.0000.0000.000
140A811LEU 00.0010.0139.3390.0090.0090.0000.0000.0000.000
141A812LEU 00.0020.02810.0030.2330.2330.0000.0000.0000.000
142A813PHE 0-0.0050.00811.6780.0240.0240.0000.0000.0000.000
143A814SER 0-0.003-0.00712.481-0.291-0.2910.0000.0000.0000.000
144A815ILE 0-0.0250.0107.709-0.030-0.0300.0000.0000.0000.000
145A816ILE 0-0.0070.02111.5290.0670.0670.0000.0000.0000.000
146A817PRO 00.0230.01813.067-0.024-0.0240.0000.0000.0000.000
147A818VAL 0-0.0280.01214.844-0.096-0.0960.0000.0000.0000.000
148A819ASP -1-0.727-0.78817.8550.5720.5720.0000.0000.0000.000
149A820GLY 00.0090.03218.191-0.094-0.0940.0000.0000.0000.000
150A821LEU 0-0.029-0.00214.0920.0110.0110.0000.0000.0000.000
151A822LYS 10.7240.87317.734-0.688-0.6880.0000.0000.0000.000
152A823ASN 0-0.0170.00919.964-0.089-0.0890.0000.0000.0000.000
153A824GLN 00.0370.01717.8930.0840.0840.0000.0000.0000.000
154A825LYS 10.8880.94821.080-0.487-0.4870.0000.0000.0000.000
155A826PHE 00.0310.01221.7490.0160.0160.0000.0000.0000.000
156A827PHE 00.0440.03114.1350.0220.0220.0000.0000.0000.000
157A828ASP -1-0.691-0.80219.3781.0961.0960.0000.0000.0000.000
158A829GLU -1-0.708-0.77621.5570.7430.7430.0000.0000.0000.000
159A830LEU 0-0.0280.01618.0680.0030.0030.0000.0000.0000.000
160A831ARG 10.8330.88916.715-1.611-1.6110.0000.0000.0000.000
161A832MET 0-0.0620.01419.9150.0060.0060.0000.0000.0000.000
162A833ASN 00.0360.03723.470-0.029-0.0290.0000.0000.0000.000
163A834TYR 00.036-0.01519.2210.0330.0330.0000.0000.0000.000
164A835ILE 0-0.0180.00521.1500.0550.0550.0000.0000.0000.000
165A836LYS 10.7980.90322.901-0.966-0.9660.0000.0000.0000.000
166A837GLU -1-0.676-0.78922.9280.8980.8980.0000.0000.0000.000
167A838LEU 00.0470.01819.0060.0050.0050.0000.0000.0000.000
168A839ASP -1-0.740-0.82222.5191.0061.0060.0000.0000.0000.000
169A840ARG 10.7620.87325.981-0.871-0.8710.0000.0000.0000.000
170A841ILE 00.0110.01221.297-0.041-0.0410.0000.0000.0000.000
171A842ILE 0-0.0360.00022.580-0.008-0.0080.0000.0000.0000.000
172A843ALA 00.0400.00525.736-0.038-0.0380.0000.0000.0000.000
173A844CYS 0-0.0490.01227.380-0.070-0.0700.0000.0000.0000.000
174A845LYS 10.8560.92728.675-0.686-0.6860.0000.0000.0000.000
175A846ARG 10.7790.87325.461-1.026-1.0260.0000.0000.0000.000
176A847LYS 10.8710.94531.945-0.500-0.5000.0000.0000.0000.000
177A848ASN 0-0.0020.00234.556-0.035-0.0350.0000.0000.0000.000
178A849PRO 00.0680.02933.1690.0430.0430.0000.0000.0000.000
179A850THR 0-0.043-0.02332.1180.0370.0370.0000.0000.0000.000
180A851SER 0-0.030-0.00730.3070.0570.0570.0000.0000.0000.000
181A852CYS 0-0.056-0.02028.2810.0620.0620.0000.0000.0000.000
182A853SER 00.009-0.00127.2820.0730.0730.0000.0000.0000.000
183A854ARG 10.8490.92926.638-0.742-0.7420.0000.0000.0000.000
184A855ARG 10.7710.86521.202-1.307-1.3070.0000.0000.0000.000
185A856PHE 00.0450.02122.5900.1130.1130.0000.0000.0000.000
186A857TYR 0-0.0280.01022.3800.0900.0900.0000.0000.0000.000
187A858GLN 0-0.021-0.01921.1500.1000.1000.0000.0000.0000.000
188A859LEU 00.0200.01518.2640.1580.1580.0000.0000.0000.000
189A860THR 00.0340.00417.2500.1710.1710.0000.0000.0000.000
190A861LYS 10.7660.90217.844-1.111-1.1110.0000.0000.0000.000
191A862LEU 00.0130.01913.5480.0550.0550.0000.0000.0000.000
192A863LEU 00.0140.02413.1790.2600.2600.0000.0000.0000.000
193A864ASP -1-0.703-0.81813.1361.9101.9100.0000.0000.0000.000
194A865SER 0-0.111-0.05512.8320.1280.1280.0000.0000.0000.000
195A866VAL 00.0540.0257.5480.1020.1020.0000.0000.0000.000
196A867GLN 00.0340.0248.8700.7580.7580.0000.0000.0000.000
197A868PRO 0-0.035-0.01710.7390.0470.0470.0000.0000.0000.000
198A869ILE 0-0.020-0.0035.534-0.199-0.1990.0000.0000.0000.000
199A870ALA 00.0420.0176.4410.1540.1540.0000.0000.0000.000
200A871ARG 10.8460.9207.471-1.538-1.5380.0000.0000.0000.000
201A872GLU -1-0.728-0.8129.2780.6990.6990.0000.0000.0000.000
202A873LEU 00.0220.0162.774-3.015-1.1190.395-0.624-1.6680.005
203A874HIS 00.0150.0283.652-0.6740.9820.097-0.383-1.3700.001
204A875GLN 00.0230.0296.423-1.776-1.7760.0000.0000.0000.000
205A876PHE 00.0160.0143.029-1.217-0.4210.153-0.141-0.8070.000
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