FMODB

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

Last updated: 2025-04-23

All entries: 37539

Number of unique PDB entries: 7791

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FMODB ID: GQZJ1

Calculation Name: 3B68-A-MD59-10200ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: B68

PDB ID: 3B68

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 B68
LigandFragmentNumber 2032
LigandCharge B68=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12818328.64914
FMO2-HF: Nuclear repulsion 12578469.807648
FMO2-HF: Total energy -239858.841491
FMO2-MP2: Total energy -240498.986589


3D Structure
Snapshot
 
Ligand structure

B68

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.
-144.917-86.29587.506-43.044-103.084-0.003


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:B68 )


Summations of interaction energy for fragment #2032(B:2703:B68 )
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.
-144.917-86.29587.506-43.044-103.0840.003
Interaction energy analysis for fragmet #2032(B:2703:B68 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.050
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 00.042-0.00126.785-0.008-0.0080.0000.0000.0000.000
2A673PHE 0-0.031-0.01520.1460.0420.0420.0000.0000.0000.000
3A674LEU 0-0.012-0.01520.1270.0530.0530.0000.0000.0000.000
4A675ASN 00.0530.03720.9330.1180.1180.0000.0000.0000.000
5A676VAL 00.0040.02520.6300.0300.0300.0000.0000.0000.000
6A677LEU 0-0.0140.00217.0280.0420.0420.0000.0000.0000.000
7A678GLU -1-0.654-0.77716.6400.9630.9630.0000.0000.0000.000
8A679ALA 0-0.0190.02417.9530.0590.0590.0000.0000.0000.000
9A680ILE 0-0.0010.01215.9540.0250.0250.0000.0000.0000.000
10A681GLU -1-0.687-0.77410.6092.4082.4080.0000.0000.0000.000
11A682PRO 0-0.0200.0219.989-0.067-0.0670.0000.0000.0000.000
12A683GLY 00.0740.06211.4700.3800.3800.0000.0000.0000.000
13A684VAL 0-0.0060.0089.8510.4470.4470.0000.0000.0000.000
14A685VAL 0-0.0350.0156.855-0.532-0.5320.0000.0000.0000.000
15A686CYS 0-0.041-0.0167.1730.7240.7240.0000.0000.0000.000
16A687ALA 0-0.005-0.0096.267-0.551-0.5510.0000.0000.0000.000
17A688GLY 00.0400.0327.588-0.524-0.5240.0000.0000.0000.000
18A689HIS 10.7890.9139.1980.7880.7880.0000.0000.0000.000
19A690ASP -1-0.716-0.81811.189-0.106-0.1060.0000.0000.0000.000
20A691ASN 0-0.047-0.04012.2510.0470.0470.0000.0000.0000.000
21A692ASN 00.0630.05215.7920.0930.0930.0000.0000.0000.000
22A693GLN 00.0190.04916.7260.0570.0570.0000.0000.0000.000
23A694PRO 00.0390.02817.1380.0230.0230.0000.0000.0000.000
24A695ASP -1-0.767-0.81713.356-0.109-0.1090.0000.0000.0000.000
25A696SER 0-0.0280.00512.5970.0150.0150.0000.0000.0000.000
26A697PHE 00.0340.0137.312-0.192-0.1920.0000.0000.0000.000
27A698ALA 00.0290.0188.224-0.513-0.5130.0000.0000.0000.000
28A699ALA 00.0270.0308.947-0.627-0.6270.0000.0000.0000.000
29A700LEU 0-0.050-0.0197.653-0.232-0.2320.0000.0000.0000.000
30A701LEU 0-0.0020.0032.905-0.927-0.3530.155-0.109-0.620-0.001
31A702SER 0-0.0200.0023.969-3.420-3.2220.001-0.054-0.1450.000
32A703SER 00.0350.0166.002-0.122-0.1220.0000.0000.0000.000
33A704LEU 0-0.024-0.0022.752-4.942-0.8302.515-1.431-5.1960.011
34A705ASN 00.0050.0211.685-33.736-35.80720.642-9.320-9.251-0.068
35A706GLU -1-0.690-0.7832.9940.169-0.9260.1631.482-0.5500.001
36A707LEU 0-0.022-0.0052.335-1.916-0.0591.622-0.663-2.8150.001
37A708GLY 00.0290.0052.809-1.2570.6500.413-0.839-1.481-0.003
38A709GLU -1-0.697-0.8163.3520.5480.8680.0780.171-0.5690.000
39A710ARG 10.7640.8496.5611.9831.9830.0000.0000.0000.000
40A711GLN 00.021-0.0082.301-1.8680.2483.201-1.673-3.6440.000
41A712LEU 0-0.0200.0166.2050.4890.4890.0000.0000.0000.000
42A713VAL 00.0170.0148.4390.1350.1350.0000.0000.0000.000
43A714HIS 10.7930.8959.476-0.424-0.4240.0000.0000.0000.000
44A715VAL 00.0320.0177.5530.0770.0770.0000.0000.0000.000
45A716VAL 00.0070.0009.977-0.105-0.1050.0000.0000.0000.000
46A717LYS 10.8370.91312.2020.1420.1420.0000.0000.0000.000
47A718TRP 00.0030.00511.6370.0560.0560.0000.0000.0000.000
48A719ALA 00.0250.00412.393-0.014-0.0140.0000.0000.0000.000
49A720LYS 10.8030.90313.6220.4140.4140.0000.0000.0000.000
50A721ALA 00.0050.02716.638-0.002-0.0020.0000.0000.0000.000
51A722LEU 0-0.0100.01615.5530.0700.0700.0000.0000.0000.000
52A723PRO 00.0280.01218.982-0.098-0.0980.0000.0000.0000.000
53A724GLY 00.0700.05220.802-0.016-0.0160.0000.0000.0000.000
54A725PHE 00.0010.01112.145-0.065-0.0650.0000.0000.0000.000
55A726ARG 10.8220.89517.7550.0720.0720.0000.0000.0000.000
56A727ASN 00.0080.01519.9310.0180.0180.0000.0000.0000.000
57A728LEU 00.0120.02814.124-0.024-0.0240.0000.0000.0000.000
58A729HIS 10.8670.93916.6090.4090.4090.0000.0000.0000.000
59A730VAL 00.0320.00715.442-0.083-0.0830.0000.0000.0000.000
60A731ASP -1-0.702-0.82513.101-0.524-0.5240.0000.0000.0000.000
61A732ASP -1-0.735-0.83911.471-0.785-0.7850.0000.0000.0000.000
62A733GLN 00.0020.01411.124-0.126-0.1260.0000.0000.0000.000
63A734MET 0-0.0110.0257.770-0.100-0.1000.0000.0000.0000.000
64A735ALA 0-0.015-0.0017.150-0.476-0.4760.0000.0000.0000.000
65A736VAL 00.0080.0096.432-0.841-0.8410.0000.0000.0000.000
66A737ILE 00.0120.0267.042-0.465-0.4650.0000.0000.0000.000
67A738GLN 00.0460.0223.085-1.419-0.8760.032-0.084-0.4910.000
68A739TYR 0-0.009-0.0162.392-8.286-7.3942.258-1.250-1.900-0.019
69A740SER 0-0.004-0.0114.377-1.351-1.190-0.001-0.009-0.1510.000
70A741TRP 00.0130.0062.941-5.4950.5684.919-1.950-9.0320.000
71A742MET 0-0.0070.0092.313-0.5712.7405.853-2.139-7.0250.007
72A743GLY 00.0290.0073.3935.0185.2740.0420.034-0.3310.000
73A744LEU 0-0.032-0.0146.3931.6801.6800.0000.0000.0000.000
74A745MET 0-0.0470.0192.311-4.237-1.1317.278-2.443-7.9410.024
75A746VAL 00.0130.0072.5761.7304.9033.014-1.811-4.3760.011
76A747PHE 00.0220.0103.433-0.608-0.4520.0750.102-0.3340.002
77A748ALA 00.0280.0105.007-0.762-0.759-0.001-0.0060.0040.000
78A749MET 0-0.0280.0202.601-7.071-3.0691.878-1.885-3.9950.016
79A750GLY 00.0620.0294.684-2.303-2.1350.000-0.022-0.1460.000
80A751TRP 00.0140.0027.311-0.919-0.9190.0000.0000.0000.000
81A752ARG 10.8320.9312.977-14.238-12.8320.219-0.585-1.0410.005
82A753SER 0-0.012-0.0257.198-0.775-0.7750.0000.0000.0000.000
83A754PHE 0-0.0450.0109.643-0.662-0.6620.0000.0000.0000.000
84A755THR 00.005-0.00612.002-0.335-0.3350.0000.0000.0000.000
85A756ASN 0-0.0140.01111.077-0.015-0.0150.0000.0000.0000.000
86A757VAL 00.0410.03111.264-0.273-0.2730.0000.0000.0000.000
87A758ASN 0-0.0100.00914.082-0.061-0.0610.0000.0000.0000.000
88A759SER 00.001-0.02012.048-0.056-0.0560.0000.0000.0000.000
89A760ARG 10.7820.90813.117-1.034-1.0340.0000.0000.0000.000
90A761MET 0-0.0150.01111.518-0.258-0.2580.0000.0000.0000.000
91A762LEU 0-0.0060.0046.0010.1590.1590.0000.0000.0000.000
92A763TYR 00.005-0.0236.847-0.624-0.6240.0000.0000.0000.000
93A764PHE 0-0.006-0.0072.642-4.0830.5104.184-2.246-6.5310.018
94A765ALA 00.0650.0373.4530.8761.4100.0480.078-0.659-0.001
95A766PRO 00.0410.0266.210-0.335-0.3350.0000.0000.0000.000
96A767ASP -1-0.741-0.8259.396-0.036-0.0360.0000.0000.0000.000
97A768LEU 00.004-0.0015.136-0.657-0.6570.0000.0000.0000.000
98A769VAL 00.0100.0187.1340.9740.9740.0000.0000.0000.000
99A770PHE 00.023-0.0097.623-0.476-0.4760.0000.0000.0000.000
100A771ASN 00.0360.02810.3650.2110.2110.0000.0000.0000.000
101A772GLU -1-0.723-0.79712.9411.1111.1110.0000.0000.0000.000
102A773TYR 0-0.028-0.01414.412-0.074-0.0740.0000.0000.0000.000
103A774ARG 10.8280.91511.255-0.816-0.8160.0000.0000.0000.000
104A775MET 0-0.0400.0109.547-0.222-0.2220.0000.0000.0000.000
105A776HIS 10.7970.89910.590-0.264-0.2640.0000.0000.0000.000
106A777LYS 10.7730.90211.5580.1660.1660.0000.0000.0000.000
107A778SER 00.032-0.0086.281-0.396-0.3960.0000.0000.0000.000
108A779ARG 10.7970.8897.0020.8600.8600.0000.0000.0000.000
109A780MET 00.0370.0772.744-2.727-1.3580.472-0.546-1.2940.007
110A781TYR 00.011-0.0188.2600.6540.6540.0000.0000.0000.000
111A782SER 0-0.066-0.04410.9940.2460.2460.0000.0000.0000.000
112A783GLN 00.0580.0115.9810.1380.1380.0000.0000.0000.000
113A784CYS 0-0.011-0.0106.9890.7890.7890.0000.0000.0000.000
114A785VAL 00.0120.0147.8880.1020.1020.0000.0000.0000.000
115A786ARG 10.7430.8599.164-1.091-1.0910.0000.0000.0000.000
116A787MET 00.0170.0173.398-0.8840.6500.439-0.735-1.2370.007
117A788ARG 10.8400.9167.527-1.525-1.5250.0000.0000.0000.000
118A789HIS 10.7880.88910.323-1.602-1.6020.0000.0000.0000.000
119A790LEU 00.0060.0037.570-0.167-0.1670.0000.0000.0000.000
120A791SER 00.033-0.0109.1490.0650.0650.0000.0000.0000.000
121A792GLN 00.0120.01910.733-0.410-0.4100.0000.0000.0000.000
122A793GLU -1-0.732-0.81213.8290.9630.9630.0000.0000.0000.000
123A794PHE 00.0270.0199.362-0.261-0.2610.0000.0000.0000.000
124A795GLY 00.0490.04314.892-0.156-0.1560.0000.0000.0000.000
125A796TRP 0-0.074-0.03316.938-0.126-0.1260.0000.0000.0000.000
126A797LEU 0-0.0070.00916.925-0.141-0.1410.0000.0000.0000.000
127A798GLN 00.0260.02519.879-0.097-0.0970.0000.0000.0000.000
128A799ILE 0-0.0480.00515.518-0.081-0.0810.0000.0000.0000.000
129A800THR 00.0290.00818.0140.1190.1190.0000.0000.0000.000
130A801PRO 00.0410.01416.3170.0950.0950.0000.0000.0000.000
131A802GLN 00.0010.00616.5640.0850.0850.0000.0000.0000.000
132A803GLU -1-0.696-0.79918.4380.8920.8920.0000.0000.0000.000
133A804PHE 00.0110.0089.279-0.016-0.0160.0000.0000.0000.000
134A805LEU 00.0080.01113.5740.0620.0620.0000.0000.0000.000
135A806CYS 0-0.0140.02414.907-0.116-0.1160.0000.0000.0000.000
136A807MET 0-0.0300.01314.437-0.127-0.1270.0000.0000.0000.000
137A808LYS 10.7770.8768.411-2.348-2.3480.0000.0000.0000.000
138A809ALA 00.0140.01212.352-0.189-0.1890.0000.0000.0000.000
139A810LEU 00.004-0.00915.102-0.219-0.2190.0000.0000.0000.000
140A811LEU 0-0.0100.0069.219-0.221-0.2210.0000.0000.0000.000
141A812LEU 0-0.0060.03410.054-0.469-0.4690.0000.0000.0000.000
142A813PHE 00.0060.00811.223-0.425-0.4250.0000.0000.0000.000
143A814SER 00.0160.00412.1330.2280.2280.0000.0000.0000.000
144A815ILE 0-0.0170.0056.286-0.014-0.0140.0000.0000.0000.000
145A816ILE 00.0040.03110.230-0.189-0.1890.0000.0000.0000.000
146A817PRO 00.0100.01210.700-0.014-0.0140.0000.0000.0000.000
147A818VAL 0-0.0180.02012.5240.1120.1120.0000.0000.0000.000
148A819ASP -1-0.692-0.78415.194-0.451-0.4510.0000.0000.0000.000
149A820GLY 00.0520.06515.9430.0600.0600.0000.0000.0000.000
150A821LEU 0-0.034-0.00511.668-0.048-0.0480.0000.0000.0000.000
151A822LYS 10.8050.90015.3440.5290.5290.0000.0000.0000.000
152A823ASN 0-0.0120.00217.5000.0800.0800.0000.0000.0000.000
153A824GLN 00.0140.00616.264-0.069-0.0690.0000.0000.0000.000
154A825LYS 10.8160.91618.9380.1760.1760.0000.0000.0000.000
155A826PHE 00.0000.00020.3800.0370.0370.0000.0000.0000.000
156A827PHE 00.0380.01913.0450.0310.0310.0000.0000.0000.000
157A828ASP -1-0.711-0.81018.010-0.265-0.2650.0000.0000.0000.000
158A829GLU -1-0.703-0.78420.3490.0280.0280.0000.0000.0000.000
159A830LEU 0-0.0190.01217.1270.0480.0480.0000.0000.0000.000
160A831ARG 10.8210.88516.2270.1670.1670.0000.0000.0000.000
161A832MET 0-0.0620.02019.1130.0780.0780.0000.0000.0000.000
162A833ASN 00.0150.02222.8270.0280.0280.0000.0000.0000.000
163A834TYR 00.013-0.01819.3130.1060.1060.0000.0000.0000.000
164A835ILE 0-0.0200.00220.5090.0960.0960.0000.0000.0000.000
165A836LYS 10.8000.90622.737-0.120-0.1200.0000.0000.0000.000
166A837GLU -1-0.669-0.79022.5520.3380.3380.0000.0000.0000.000
167A838LEU 00.0450.00418.9980.0470.0470.0000.0000.0000.000
168A839ASP -1-0.707-0.81122.5410.3410.3410.0000.0000.0000.000
169A840ARG 10.8070.91526.087-0.264-0.2640.0000.0000.0000.000
170A841ILE 00.0120.01920.9030.0040.0040.0000.0000.0000.000
171A842ILE 0-0.029-0.00222.6460.0210.0210.0000.0000.0000.000
172A843ALA 00.0390.01825.830-0.007-0.0070.0000.0000.0000.000
173A844CYS 0-0.062-0.00127.327-0.031-0.0310.0000.0000.0000.000
174A845LYS 10.7850.90428.717-0.451-0.4510.0000.0000.0000.000
175A846ARG 10.7920.88525.394-0.575-0.5750.0000.0000.0000.000
176A847LYS 10.8880.95832.081-0.254-0.2540.0000.0000.0000.000
177A848ASN 00.001-0.00634.500-0.034-0.0340.0000.0000.0000.000
178A849PRO 00.0510.02633.3870.0250.0250.0000.0000.0000.000
179A850THR 00.0020.00132.2520.0090.0090.0000.0000.0000.000
180A851SER 0-0.048-0.01930.5080.0240.0240.0000.0000.0000.000
181A852CYS 00.005-0.00328.5070.0430.0430.0000.0000.0000.000
182A853SER 0-0.0070.00827.4120.0140.0140.0000.0000.0000.000
183A854ARG 10.8700.93526.641-0.437-0.4370.0000.0000.0000.000
184A855ARG 10.7690.85721.042-0.846-0.8460.0000.0000.0000.000
185A856PHE 00.0410.02122.8980.0610.0610.0000.0000.0000.000
186A857TYR 0-0.033-0.00222.494-0.003-0.0030.0000.0000.0000.000
187A858GLN 00.0150.01321.0470.0430.0430.0000.0000.0000.000
188A859LEU 00.0350.01118.4000.0990.0990.0000.0000.0000.000
189A860THR 00.029-0.00117.3480.0610.0610.0000.0000.0000.000
190A861LYS 10.7570.89517.828-0.480-0.4800.0000.0000.0000.000
191A862LEU 00.0270.02613.6460.0120.0120.0000.0000.0000.000
192A863LEU 00.0270.03612.9060.1830.1830.0000.0000.0000.000
193A864ASP -1-0.700-0.81212.9010.2920.2920.0000.0000.0000.000
194A865SER 0-0.081-0.04013.136-0.011-0.0110.0000.0000.0000.000
195A866VAL 00.0350.0207.3970.2250.2250.0000.0000.0000.000
196A867GLN 00.0160.0038.715-0.316-0.3160.0000.0000.0000.000
197A868PRO 00.0000.00010.701-0.244-0.2440.0000.0000.0000.000
198A869ILE 0-0.0210.0015.628-0.059-0.0590.0000.0000.0000.000
199A870ALA 00.0470.0156.3580.3370.3370.0000.0000.0000.000
200A871ARG 10.8050.9177.2650.0330.0330.0000.0000.0000.000
201A872GLU -1-0.732-0.8119.0460.7300.7300.0000.0000.0000.000
202A873LEU 0-0.004-0.0042.737-1.997-0.3270.430-0.575-1.5240.005
203A874HIS 00.0080.0123.291-8.505-6.0190.147-0.891-1.742-0.007
204A875GLN 00.0070.0096.617-0.224-0.2240.0000.0000.0000.000
205A876PHE 0-0.013-0.0072.933-0.764-0.0140.120-0.120-0.7510.001
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