FMODB

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

Last updated: 2024-05-02

All entries: 37386

Number of unique PDB entries: 7781

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FMODB ID: R1VG8

Calculation Name: 3B68-A-MD59-11000ps

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:


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
LigandCharge B68=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12845962.794924
FMO2-HF: Nuclear repulsion 12606103.716153
FMO2-HF: Total energy -239859.078771
FMO2-MP2: Total energy -240499.293129


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.
-142.478-83.61490.595-43.284-106.171-0.020


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.
-142.478-83.61490.595-43.284-106.1710.02
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 : 0.019 / q_NPA : -0.042
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 00.0640.01326.687-0.004-0.0040.0000.0000.0000.000
2A673PHE 0-0.043-0.02219.9880.0410.0410.0000.0000.0000.000
3A674LEU 0-0.027-0.01820.0090.0520.0520.0000.0000.0000.000
4A675ASN 00.0410.04720.7860.1260.1260.0000.0000.0000.000
5A676VAL 00.0130.02320.7260.0380.0380.0000.0000.0000.000
6A677LEU 0-0.012-0.00316.8920.0420.0420.0000.0000.0000.000
7A678GLU -1-0.696-0.78716.5431.0151.0150.0000.0000.0000.000
8A679ALA 00.0170.03717.6470.0900.0900.0000.0000.0000.000
9A680ILE 0-0.0080.00215.7380.0020.0020.0000.0000.0000.000
10A681GLU -1-0.687-0.77510.5012.4432.4430.0000.0000.0000.000
11A682PRO 0-0.0100.0029.834-0.094-0.0940.0000.0000.0000.000
12A683GLY 00.0510.03411.4440.3400.3400.0000.0000.0000.000
13A684VAL 0-0.031-0.0019.7900.4630.4630.0000.0000.0000.000
14A685VAL 0-0.0400.0026.709-0.565-0.5650.0000.0000.0000.000
15A686CYS 0-0.033-0.0086.9790.7460.7460.0000.0000.0000.000
16A687ALA 00.019-0.0036.135-0.536-0.5360.0000.0000.0000.000
17A688GLY 00.0060.0137.406-0.555-0.5550.0000.0000.0000.000
18A689HIS 10.8060.9209.1630.7440.7440.0000.0000.0000.000
19A690ASP -1-0.704-0.80611.172-0.025-0.0250.0000.0000.0000.000
20A691ASN 0-0.009-0.02612.185-0.029-0.0290.0000.0000.0000.000
21A692ASN 00.0600.07615.7450.0740.0740.0000.0000.0000.000
22A693GLN 00.0210.03917.0280.0710.0710.0000.0000.0000.000
23A694PRO 0-0.0120.01017.1260.0130.0130.0000.0000.0000.000
24A695ASP -1-0.733-0.80813.498-0.067-0.0670.0000.0000.0000.000
25A696SER 0-0.004-0.02312.8480.0110.0110.0000.0000.0000.000
26A697PHE 00.0640.0237.521-0.179-0.1790.0000.0000.0000.000
27A698ALA 00.0300.0148.411-0.477-0.4770.0000.0000.0000.000
28A699ALA 0-0.0030.0048.859-0.586-0.5860.0000.0000.0000.000
29A700LEU 0-0.043-0.0197.754-0.098-0.0980.0000.0000.0000.000
30A701LEU 0-0.0180.0012.957-0.889-0.3610.098-0.100-0.525-0.001
31A702SER 0-0.0170.0004.123-3.184-3.0340.000-0.031-0.1180.000
32A703SER 00.0230.0016.054-0.192-0.1920.0000.0000.0000.000
33A704LEU 0-0.0030.0142.804-5.166-0.7662.039-1.490-4.9500.012
34A705ASN 00.0030.0211.698-31.621-33.34518.984-8.590-8.671-0.062
35A706GLU -1-0.671-0.7823.0560.142-0.6380.1201.172-0.5120.001
36A707LEU 0-0.027-0.0062.304-1.956-0.0551.555-0.656-2.8010.001
37A708GLY 00.0340.0072.741-1.2460.6100.605-0.890-1.570-0.003
38A709GLU -1-0.693-0.8123.2030.9831.0370.1280.415-0.5970.001
39A710ARG 10.8100.8976.6101.7291.7290.0000.0000.0000.000
40A711GLN 00.007-0.0072.251-1.9280.2863.154-1.719-3.6480.003
41A712LEU 0-0.0120.0186.0540.4740.4740.0000.0000.0000.000
42A713VAL 0-0.0010.0058.3520.1010.1010.0000.0000.0000.000
43A714HIS 10.8380.9159.319-0.574-0.5740.0000.0000.0000.000
44A715VAL 00.0150.0117.4950.1240.1240.0000.0000.0000.000
45A716VAL 00.0130.0019.884-0.121-0.1210.0000.0000.0000.000
46A717LYS 10.7930.90512.1820.0590.0590.0000.0000.0000.000
47A718TRP 0-0.017-0.00111.5550.0030.0030.0000.0000.0000.000
48A719ALA 00.0340.01512.477-0.020-0.0200.0000.0000.0000.000
49A720LYS 10.8650.92813.2310.4410.4410.0000.0000.0000.000
50A721ALA 0-0.0180.02316.6140.0040.0040.0000.0000.0000.000
51A722LEU 00.0340.03415.4290.0810.0810.0000.0000.0000.000
52A723PRO 00.0380.02118.916-0.107-0.1070.0000.0000.0000.000
53A724GLY 00.0350.03920.889-0.017-0.0170.0000.0000.0000.000
54A725PHE 00.0020.01311.940-0.061-0.0610.0000.0000.0000.000
55A726ARG 10.7880.89617.5690.0620.0620.0000.0000.0000.000
56A727ASN 00.0300.03319.7270.0210.0210.0000.0000.0000.000
57A728LEU 00.0080.02214.054-0.021-0.0210.0000.0000.0000.000
58A729HIS 10.8710.94016.3390.4430.4430.0000.0000.0000.000
59A730VAL 00.0050.00015.259-0.087-0.0870.0000.0000.0000.000
60A731ASP -1-0.653-0.81312.570-0.546-0.5460.0000.0000.0000.000
61A732ASP -1-0.749-0.83311.149-0.845-0.8450.0000.0000.0000.000
62A733GLN 0-0.025-0.01010.983-0.149-0.1490.0000.0000.0000.000
63A734MET 00.0190.0257.869-0.107-0.1070.0000.0000.0000.000
64A735ALA 00.0040.0086.732-0.492-0.4920.0000.0000.0000.000
65A736VAL 0-0.018-0.0036.266-0.908-0.9080.0000.0000.0000.000
66A737ILE 00.0180.0296.952-0.448-0.4480.0000.0000.0000.000
67A738GLN 00.004-0.0062.849-1.561-0.9390.077-0.090-0.6090.000
68A739TYR 0-0.010-0.0152.466-8.015-7.3292.652-1.210-2.128-0.016
69A740SER 0-0.013-0.0094.054-1.779-1.5590.000-0.022-0.1980.000
70A741TRP 00.0070.0072.853-5.1700.6926.804-2.105-10.5610.002
71A742MET 0-0.0040.0082.338-1.5002.0137.390-2.537-8.3660.007
72A743GLY 00.021-0.0023.3105.1055.3180.0600.090-0.3640.000
73A744LEU 0-0.024-0.0166.3081.6711.6710.0000.0000.0000.000
74A745MET 0-0.0670.0082.269-4.196-1.0298.041-2.646-8.5620.026
75A746VAL 00.0200.0102.6691.8435.2042.203-1.710-3.8550.009
76A747PHE 00.0210.0143.445-0.515-0.3560.0670.072-0.2980.002
77A748ALA 00.0330.0114.993-0.622-0.626-0.001-0.0070.0120.000
78A749MET 0-0.0290.0162.481-6.841-3.1322.835-2.006-4.5380.018
79A750GLY 00.0630.0284.577-2.314-2.1370.000-0.028-0.1490.000
80A751TRP 00.0130.0037.245-0.969-0.9690.0000.0000.0000.000
81A752ARG 10.8000.9082.840-16.070-14.3050.550-0.813-1.5030.008
82A753SER 0-0.025-0.0257.026-0.806-0.8060.0000.0000.0000.000
83A754PHE 0-0.0560.0179.660-0.637-0.6370.0000.0000.0000.000
84A755THR 0-0.019-0.01411.946-0.337-0.3370.0000.0000.0000.000
85A756ASN 00.0040.01510.9310.0090.0090.0000.0000.0000.000
86A757VAL 00.0360.02511.360-0.253-0.2530.0000.0000.0000.000
87A758ASN 00.0260.03314.144-0.067-0.0670.0000.0000.0000.000
88A759SER 00.016-0.01312.208-0.041-0.0410.0000.0000.0000.000
89A760ARG 10.7610.90413.279-1.060-1.0600.0000.0000.0000.000
90A761MET 0-0.025-0.00111.494-0.258-0.2580.0000.0000.0000.000
91A762LEU 00.0090.0095.9970.1930.1930.0000.0000.0000.000
92A763TYR 00.045-0.0076.887-0.622-0.6220.0000.0000.0000.000
93A764PHE 0-0.005-0.0092.663-4.1240.6253.748-2.203-6.2930.017
94A765ALA 00.0550.0353.2701.4862.1180.1340.105-0.871-0.001
95A766PRO 00.0070.0206.028-0.462-0.4620.0000.0000.0000.000
96A767ASP -1-0.734-0.8369.1230.1880.1880.0000.0000.0000.000
97A768LEU 0-0.020-0.0155.363-0.679-0.6790.0000.0000.0000.000
98A769VAL 00.0420.0306.9711.0151.0150.0000.0000.0000.000
99A770PHE 00.015-0.0107.363-0.496-0.4960.0000.0000.0000.000
100A771ASN 00.0080.01210.2580.2030.2030.0000.0000.0000.000
101A772GLU -1-0.696-0.78412.8601.0781.0780.0000.0000.0000.000
102A773TYR 0-0.026-0.01414.425-0.092-0.0920.0000.0000.0000.000
103A774ARG 10.7820.87810.999-0.810-0.8100.0000.0000.0000.000
104A775MET 0-0.0230.0079.311-0.198-0.1980.0000.0000.0000.000
105A776HIS 10.8030.90510.737-0.257-0.2570.0000.0000.0000.000
106A777LYS 10.8140.92711.6580.2030.2030.0000.0000.0000.000
107A778SER 00.023-0.0116.416-0.366-0.3660.0000.0000.0000.000
108A779ARG 10.8080.8997.1380.8800.8800.0000.0000.0000.000
109A780MET 00.0260.0442.934-2.301-1.0930.242-0.421-1.0280.004
110A781TYR 0-0.004-0.0238.2130.6330.6330.0000.0000.0000.000
111A782SER 0-0.021-0.02310.9570.2520.2520.0000.0000.0000.000
112A783GLN 00.016-0.0056.0980.2450.2450.0000.0000.0000.000
113A784CYS 0-0.042-0.0166.9240.8040.8040.0000.0000.0000.000
114A785VAL 00.0450.0297.8230.1710.1710.0000.0000.0000.000
115A786ARG 10.7550.8619.246-0.865-0.8650.0000.0000.0000.000
116A787MET 00.0040.0053.434-0.8190.6510.431-0.696-1.2040.007
117A788ARG 10.8480.9287.568-1.366-1.3660.0000.0000.0000.000
118A789HIS 10.7750.89510.286-1.486-1.4860.0000.0000.0000.000
119A790LEU 0-0.018-0.0087.733-0.148-0.1480.0000.0000.0000.000
120A791SER 00.038-0.0109.1060.0750.0750.0000.0000.0000.000
121A792GLN 00.0120.02110.707-0.396-0.3960.0000.0000.0000.000
122A793GLU -1-0.696-0.79313.9020.8920.8920.0000.0000.0000.000
123A794PHE 00.0040.0099.315-0.248-0.2480.0000.0000.0000.000
124A795GLY 00.0400.03414.799-0.154-0.1540.0000.0000.0000.000
125A796TRP 0-0.039-0.02916.714-0.112-0.1120.0000.0000.0000.000
126A797LEU 0-0.026-0.00817.036-0.143-0.1430.0000.0000.0000.000
127A798GLN 00.0250.03319.671-0.095-0.0950.0000.0000.0000.000
128A799ILE 0-0.0310.01015.449-0.090-0.0900.0000.0000.0000.000
129A800THR 00.0310.01718.0100.1170.1170.0000.0000.0000.000
130A801PRO 00.007-0.00416.2890.0980.0980.0000.0000.0000.000
131A802GLN 00.0190.01516.5130.0620.0620.0000.0000.0000.000
132A803GLU -1-0.698-0.78418.3940.8700.8700.0000.0000.0000.000
133A804PHE 00.0090.0049.266-0.019-0.0190.0000.0000.0000.000
134A805LEU 0-0.0010.01413.6530.0640.0640.0000.0000.0000.000
135A806CYS 00.0300.02214.948-0.107-0.1070.0000.0000.0000.000
136A807MET 0-0.0300.05314.377-0.146-0.1460.0000.0000.0000.000
137A808LYS 10.7800.8728.414-2.358-2.3580.0000.0000.0000.000
138A809ALA 00.0040.00212.291-0.218-0.2180.0000.0000.0000.000
139A810LEU 00.003-0.00715.004-0.243-0.2430.0000.0000.0000.000
140A811LEU 0-0.0050.0119.176-0.264-0.2640.0000.0000.0000.000
141A812LEU 0-0.0090.03510.045-0.513-0.5130.0000.0000.0000.000
142A813PHE 00.0000.00611.205-0.446-0.4460.0000.0000.0000.000
143A814SER 00.011-0.00211.8590.2560.2560.0000.0000.0000.000
144A815ILE 0-0.0130.0056.1480.0440.0440.0000.0000.0000.000
145A816ILE 00.0170.0339.648-0.242-0.2420.0000.0000.0000.000
146A817PRO 00.0250.02010.542-0.008-0.0080.0000.0000.0000.000
147A818VAL 00.0000.01812.2560.1360.1360.0000.0000.0000.000
148A819ASP -1-0.694-0.79414.922-0.485-0.4850.0000.0000.0000.000
149A820GLY 00.0380.05315.6230.0700.0700.0000.0000.0000.000
150A821LEU 0-0.0160.00311.497-0.029-0.0290.0000.0000.0000.000
151A822LYS 10.8090.91015.0820.5810.5810.0000.0000.0000.000
152A823ASN 0-0.048-0.00717.2900.0920.0920.0000.0000.0000.000
153A824GLN 00.0130.00315.990-0.074-0.0740.0000.0000.0000.000
154A825LYS 10.8790.94018.6990.1970.1970.0000.0000.0000.000
155A826PHE 00.0060.00320.1810.0380.0380.0000.0000.0000.000
156A827PHE 00.0560.03312.8390.0430.0430.0000.0000.0000.000
157A828ASP -1-0.701-0.81017.920-0.322-0.3220.0000.0000.0000.000
158A829GLU -1-0.705-0.78120.2930.0050.0050.0000.0000.0000.000
159A830LEU 0-0.0140.01917.0960.0510.0510.0000.0000.0000.000
160A831ARG 10.8050.88116.0650.2550.2550.0000.0000.0000.000
161A832MET 0-0.0720.01619.1120.0740.0740.0000.0000.0000.000
162A833ASN 00.0220.01422.7670.0260.0260.0000.0000.0000.000
163A834TYR 00.050-0.01019.1040.0980.0980.0000.0000.0000.000
164A835ILE 0-0.025-0.00220.3350.0930.0930.0000.0000.0000.000
165A836LYS 10.7800.91322.759-0.091-0.0910.0000.0000.0000.000
166A837GLU -1-0.680-0.79022.4690.3150.3150.0000.0000.0000.000
167A838LEU 00.0620.02018.8980.0530.0530.0000.0000.0000.000
168A839ASP -1-0.679-0.78222.4670.3080.3080.0000.0000.0000.000
169A840ARG 10.8050.90525.967-0.238-0.2380.0000.0000.0000.000
170A841ILE 0-0.0220.00420.8410.0060.0060.0000.0000.0000.000
171A842ILE 0-0.0140.00822.5320.0210.0210.0000.0000.0000.000
172A843ALA 00.0420.02025.793-0.007-0.0070.0000.0000.0000.000
173A844CYS 00.0000.02827.210-0.026-0.0260.0000.0000.0000.000
174A845LYS 10.8110.90828.603-0.439-0.4390.0000.0000.0000.000
175A846ARG 10.7850.89125.201-0.575-0.5750.0000.0000.0000.000
176A847LYS 10.8620.94531.920-0.246-0.2460.0000.0000.0000.000
177A848ASN 00.001-0.00534.342-0.033-0.0330.0000.0000.0000.000
178A849PRO 00.0810.04033.1980.0250.0250.0000.0000.0000.000
179A850THR 0-0.021-0.01232.1470.0080.0080.0000.0000.0000.000
180A851SER 0-0.009-0.00430.6510.0300.0300.0000.0000.0000.000
181A852CYS 00.0140.02628.5140.0430.0430.0000.0000.0000.000
182A853SER 00.005-0.00727.3220.0270.0270.0000.0000.0000.000
183A854ARG 10.8270.91726.740-0.421-0.4210.0000.0000.0000.000
184A855ARG 10.7630.85020.920-0.827-0.8270.0000.0000.0000.000
185A856PHE 00.0120.00822.8260.0590.0590.0000.0000.0000.000
186A857TYR 0-0.016-0.01422.277-0.009-0.0090.0000.0000.0000.000
187A858GLN 0-0.020-0.02020.9820.0430.0430.0000.0000.0000.000
188A859LEU 00.0480.01118.2620.0950.0950.0000.0000.0000.000
189A860THR 00.0540.02717.2280.0820.0820.0000.0000.0000.000
190A861LYS 10.7090.87017.717-0.424-0.4240.0000.0000.0000.000
191A862LEU 00.0360.03213.851-0.003-0.0030.0000.0000.0000.000
192A863LEU 00.0030.03412.9200.1710.1710.0000.0000.0000.000
193A864ASP -1-0.708-0.82112.9010.1730.1730.0000.0000.0000.000
194A865SER 0-0.080-0.03412.918-0.031-0.0310.0000.0000.0000.000
195A866VAL 00.0360.0247.2630.1530.1530.0000.0000.0000.000
196A867GLN 00.0140.0118.867-0.398-0.3980.0000.0000.0000.000
197A868PRO 0-0.012-0.00110.843-0.259-0.2590.0000.0000.0000.000
198A869ILE 00.0120.0205.712-0.104-0.1040.0000.0000.0000.000
199A870ALA 00.0490.0176.4500.2700.2700.0000.0000.0000.000
200A871ARG 10.8240.9197.2980.1910.1910.0000.0000.0000.000
201A872GLU -1-0.706-0.7889.1240.5130.5130.0000.0000.0000.000
202A873LEU 00.008-0.0032.929-2.023-0.3600.206-0.495-1.3740.003
203A874HIS 00.0190.0213.475-8.719-6.3310.100-0.863-1.625-0.005
204A875GLN 00.0060.0226.494-0.163-0.1630.0000.0000.0000.000
205A876PHE 00.0130.0142.957-0.6810.0350.111-0.115-0.7110.001
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