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FMODB

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

Last updated: 2024-04-05

All entries: 36946

Number of unique PDB entries: 7781

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FMODB ID: 1J8VZ

Calculation Name: 2AXA-A-MD59-10300ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: FHM

PDB ID: 2AXA

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 Other
Protonation Other
Complement SWISS Model
Water Crystal waters in PDB
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 2032
LigandCharge FHM=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12831096.350677
FMO2-HF: Nuclear repulsion 12591345.304766
FMO2-HF: Total energy -239751.045911
FMO2-MP2: Total energy -240390.724044


3D Structure
Snapshot
 
Ligand structure

FHM

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.
-122.781-72.81578.324-36.836-91.451-0.056


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


Summations of interaction energy for fragment #2032(B:2703:FHM )
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.
-122.781-72.81578.324-36.836-91.4510.056
Interaction energy analysis for fragmet #2032(B:2703:FHM )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : -0.031
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 00.0460.00626.689-0.006-0.0060.0000.0000.0000.000
2A673PHE 0-0.052-0.03019.8430.0560.0560.0000.0000.0000.000
3A674LEU 0-0.018-0.01620.2440.0860.0860.0000.0000.0000.000
4A675ASN 00.0330.04220.9060.1260.1260.0000.0000.0000.000
5A676VAL 0-0.0040.01620.5350.0180.0180.0000.0000.0000.000
6A677LEU 00.000-0.00116.8940.0600.0600.0000.0000.0000.000
7A678GLU -1-0.680-0.77716.6031.2571.2570.0000.0000.0000.000
8A679ALA 00.0170.02517.8620.0650.0650.0000.0000.0000.000
9A680ILE 0-0.0070.00415.694-0.034-0.0340.0000.0000.0000.000
10A681GLU -1-0.672-0.77010.5313.3103.3100.0000.0000.0000.000
11A682PRO 00.0120.0209.774-0.184-0.1840.0000.0000.0000.000
12A683GLY 00.0130.02811.6590.3210.3210.0000.0000.0000.000
13A684VAL 0-0.046-0.0179.8600.4890.4890.0000.0000.0000.000
14A685VAL 0-0.047-0.0156.622-0.571-0.5710.0000.0000.0000.000
15A686CYS 0-0.032-0.0067.3790.6860.6860.0000.0000.0000.000
16A687ALA 00.006-0.0116.279-0.551-0.5510.0000.0000.0000.000
17A688GLY 00.0160.0247.590-0.674-0.6740.0000.0000.0000.000
18A689HIS 10.8020.9109.4441.3621.3620.0000.0000.0000.000
19A690ASP -1-0.671-0.77711.400-0.318-0.3180.0000.0000.0000.000
20A691ASN 0-0.025-0.03212.234-0.162-0.1620.0000.0000.0000.000
21A692ASN 00.0350.04915.9470.1630.1630.0000.0000.0000.000
22A693GLN 0-0.0130.03116.5840.0720.0720.0000.0000.0000.000
23A694PRO 00.0050.01316.9790.0000.0000.0000.0000.0000.000
24A695ASP -1-0.734-0.79313.199-0.520-0.5200.0000.0000.0000.000
25A696SER 0-0.021-0.00812.6810.0190.0190.0000.0000.0000.000
26A697PHE 00.0180.0107.451-0.292-0.2920.0000.0000.0000.000
27A698ALA 00.0410.0188.237-0.712-0.7120.0000.0000.0000.000
28A699ALA 00.0450.0418.847-0.838-0.8380.0000.0000.0000.000
29A700LEU 0-0.055-0.0257.554-0.245-0.2450.0000.0000.0000.000
30A701LEU 00.002-0.0042.718-1.330-0.7240.339-0.120-0.824-0.001
31A702SER 00.0040.0114.077-3.594-3.4530.000-0.038-0.1030.000
32A703SER 00.0400.0206.122-0.170-0.1700.0000.0000.0000.000
33A704LEU 0-0.0190.0032.806-4.594-0.2931.691-1.356-4.6360.009
34A705ASN 00.0120.0061.633-34.297-38.63724.949-11.050-9.559-0.077
35A706GLU -1-0.722-0.7812.9480.156-1.2230.1641.784-0.5690.001
36A707LEU 00.0100.0042.428-1.6470.3201.321-0.625-2.6640.001
37A708GLY 00.0340.0032.692-1.6340.4260.896-1.146-1.810-0.004
38A709GLU -1-0.734-0.8513.0280.5620.2530.1870.753-0.6300.001
39A710ARG 10.7480.8636.4052.4242.4240.0000.0000.0000.000
40A711GLN 0-0.014-0.0172.289-2.513-0.0492.237-1.540-3.1600.005
41A712LEU 0-0.0040.0185.8420.7920.7920.0000.0000.0000.000
42A713VAL 00.0050.0118.0680.3340.3340.0000.0000.0000.000
43A714HIS 10.8380.9129.380-0.623-0.6230.0000.0000.0000.000
44A715VAL 00.0020.0067.3000.1720.1720.0000.0000.0000.000
45A716VAL 00.0110.0029.881-0.001-0.0010.0000.0000.0000.000
46A717LYS 10.7970.90411.949-0.140-0.1400.0000.0000.0000.000
47A718TRP 0-0.007-0.01011.2150.0520.0520.0000.0000.0000.000
48A719ALA 00.0290.00912.209-0.045-0.0450.0000.0000.0000.000
49A720LYS 10.8570.93314.290-0.269-0.2690.0000.0000.0000.000
50A721ALA 00.0060.03417.079-0.079-0.0790.0000.0000.0000.000
51A722LEU 00.0060.02915.335-0.010-0.0100.0000.0000.0000.000
52A723PRO 0-0.0070.00418.881-0.104-0.1040.0000.0000.0000.000
53A724GLY 00.0490.03521.2540.0440.0440.0000.0000.0000.000
54A725PHE 00.0210.01813.935-0.043-0.0430.0000.0000.0000.000
55A726ARG 10.7880.87919.349-0.350-0.3500.0000.0000.0000.000
56A727ASN 0-0.037-0.00821.591-0.029-0.0290.0000.0000.0000.000
57A728LEU 00.0460.04516.408-0.029-0.0290.0000.0000.0000.000
58A729HIS 10.8910.95919.370-0.092-0.0920.0000.0000.0000.000
59A730VAL 0-0.009-0.00417.9710.0320.0320.0000.0000.0000.000
60A731ASP -1-0.739-0.82516.051-0.084-0.0840.0000.0000.0000.000
61A732ASP -1-0.724-0.82114.3620.1950.1950.0000.0000.0000.000
62A733GLN 00.0050.00513.4980.1120.1120.0000.0000.0000.000
63A734MET 00.0090.03810.9660.0690.0690.0000.0000.0000.000
64A735ALA 00.0400.0189.5630.0640.0640.0000.0000.0000.000
65A736VAL 00.0030.0078.7690.1690.1690.0000.0000.0000.000
66A737ILE 00.0050.0098.2610.2220.2220.0000.0000.0000.000
67A738GLN 00.0130.0245.4350.0880.0880.0000.0000.0000.000
68A739TYR 00.003-0.0274.0960.8060.9490.000-0.011-0.1310.000
69A740SER 00.0090.0006.0990.1600.1600.0000.0000.0000.000
70A741TRP 00.0010.0062.613-5.547-0.2533.059-1.608-6.745-0.001
71A742MET 0-0.0170.0022.373-5.505-1.5876.384-2.242-8.0600.006
72A743GLY 00.0260.0023.2263.0183.0270.0750.235-0.3180.000
73A744LEU 0-0.008-0.0036.1760.9270.9270.0000.0000.0000.000
74A745MET 0-0.0670.0272.214-4.716-1.5918.157-2.571-8.7110.026
75A746VAL 00.0410.0132.6451.6334.7722.814-1.806-4.1460.010
76A747PHE 0-0.001-0.0073.292-0.514-0.6270.1140.338-0.3390.002
77A748ALA 00.0060.0014.935-0.865-0.861-0.001-0.0070.0030.000
78A749MET 0-0.0350.0162.556-6.775-2.8292.535-2.054-4.4270.019
79A750GLY 00.0600.0284.617-2.395-2.2220.000-0.026-0.1480.000
80A751TRP 00.0240.0097.247-0.897-0.8970.0000.0000.0000.000
81A752ARG 10.7980.9082.704-18.870-16.7100.882-1.088-1.9540.013
82A753SER 00.011-0.0066.912-0.909-0.9090.0000.0000.0000.000
83A754PHE 0-0.0090.0339.553-0.699-0.6990.0000.0000.0000.000
84A755THR 0-0.015-0.00811.675-0.384-0.3840.0000.0000.0000.000
85A756ASN 0-0.0230.0079.904-0.839-0.8390.0000.0000.0000.000
86A757VAL 0-0.0030.01011.293-0.327-0.3270.0000.0000.0000.000
87A758ASN 00.0050.02714.109-0.034-0.0340.0000.0000.0000.000
88A759SER 00.003-0.01411.788-0.047-0.0470.0000.0000.0000.000
89A760ARG 10.7930.91512.854-1.082-1.0820.0000.0000.0000.000
90A761MET 0-0.0330.01111.462-0.348-0.3480.0000.0000.0000.000
91A762LEU 00.0110.0135.7590.2310.2310.0000.0000.0000.000
92A763TYR 00.013-0.0046.722-0.810-0.8100.0000.0000.0000.000
93A764PHE 00.0190.0072.548-3.6110.9834.766-2.605-6.7540.020
94A765ALA 00.0610.0373.2332.1012.1900.1560.674-0.919-0.001
95A766PRO 00.0160.0155.958-0.449-0.4490.0000.0000.0000.000
96A767ASP -1-0.738-0.8359.222-0.012-0.0120.0000.0000.0000.000
97A768LEU 0-0.0040.0014.993-0.730-0.7300.0000.0000.0000.000
98A769VAL 0-0.0040.0106.8491.1411.1410.0000.0000.0000.000
99A770PHE 00.0360.0017.064-0.561-0.5610.0000.0000.0000.000
100A771ASN 00.002-0.00310.3880.2370.2370.0000.0000.0000.000
101A772GLU -1-0.682-0.79512.8530.8980.8980.0000.0000.0000.000
102A773TYR 0-0.071-0.03014.487-0.130-0.1300.0000.0000.0000.000
103A774ARG 10.8340.91811.186-0.492-0.4920.0000.0000.0000.000
104A775MET 0-0.0300.0049.370-0.311-0.3110.0000.0000.0000.000
105A776HIS 10.7900.90410.9520.0650.0650.0000.0000.0000.000
106A777LYS 10.8360.92712.0760.6280.6280.0000.0000.0000.000
107A778SER 00.010-0.0236.590-0.256-0.2560.0000.0000.0000.000
108A779ARG 10.7640.8817.2311.6091.6090.0000.0000.0000.000
109A780MET 00.0170.0542.776-2.618-1.2260.481-0.523-1.3500.007
110A781TYR 00.0050.0018.2530.7920.7920.0000.0000.0000.000
111A782SER 00.0380.00310.7440.3720.3720.0000.0000.0000.000
112A783GLN 00.018-0.0016.2330.2640.2640.0000.0000.0000.000
113A784CYS 0-0.019-0.0096.6800.8990.8990.0000.0000.0000.000
114A785VAL 00.0440.0237.6170.3090.3090.0000.0000.0000.000
115A786ARG 10.8280.9109.070-1.395-1.3950.0000.0000.0000.000
116A787MET 0-0.0070.0093.201-0.8530.7190.634-0.811-1.3950.008
117A788ARG 10.8340.8917.429-1.475-1.4750.0000.0000.0000.000
118A789HIS 10.8150.91510.133-1.877-1.8770.0000.0000.0000.000
119A790LEU 0-0.011-0.0067.331-0.106-0.1060.0000.0000.0000.000
120A791SER 00.009-0.0249.0340.0810.0810.0000.0000.0000.000
121A792GLN 00.0180.02410.660-0.409-0.4090.0000.0000.0000.000
122A793GLU -1-0.698-0.78713.8561.3811.3810.0000.0000.0000.000
123A794PHE 00.0010.0069.497-0.208-0.2080.0000.0000.0000.000
124A795GLY 00.0210.02214.928-0.146-0.1460.0000.0000.0000.000
125A796TRP 00.0300.01716.757-0.103-0.1030.0000.0000.0000.000
126A797LEU 0-0.0110.00517.138-0.144-0.1440.0000.0000.0000.000
127A798GLN 00.0340.04419.788-0.060-0.0600.0000.0000.0000.000
128A799ILE 0-0.0520.00015.374-0.059-0.0590.0000.0000.0000.000
129A800THR 00.0350.01517.9120.1220.1220.0000.0000.0000.000
130A801PRO 00.0200.00315.9590.1500.1500.0000.0000.0000.000
131A802GLN 00.0060.01416.3130.0970.0970.0000.0000.0000.000
132A803GLU -1-0.688-0.82018.2651.3191.3190.0000.0000.0000.000
133A804PHE 00.0010.0038.9700.0750.0750.0000.0000.0000.000
134A805LEU 0-0.023-0.00313.5260.1590.1590.0000.0000.0000.000
135A806CYS 0-0.0250.01914.846-0.026-0.0260.0000.0000.0000.000
136A807MET 0-0.0040.01214.153-0.065-0.0650.0000.0000.0000.000
137A808LYS 10.7980.8818.279-3.245-3.2450.0000.0000.0000.000
138A809ALA 00.0070.00012.155-0.025-0.0250.0000.0000.0000.000
139A810LEU 00.0240.01014.879-0.134-0.1340.0000.0000.0000.000
140A811LEU 0-0.0290.0149.032-0.120-0.1200.0000.0000.0000.000
141A812LEU 00.0130.03110.385-0.073-0.0730.0000.0000.0000.000
142A813PHE 0-0.0030.00611.677-0.191-0.1910.0000.0000.0000.000
143A814SER 00.004-0.00712.626-0.093-0.0930.0000.0000.0000.000
144A815ILE 0-0.048-0.0168.1480.0160.0160.0000.0000.0000.000
145A816ILE 00.0340.03212.109-0.014-0.0140.0000.0000.0000.000
146A817PRO 00.0300.02113.417-0.012-0.0120.0000.0000.0000.000
147A818VAL 0-0.0100.01314.8890.0300.0300.0000.0000.0000.000
148A819ASP -1-0.716-0.77717.972-0.071-0.0710.0000.0000.0000.000
149A820GLY 00.0280.04318.515-0.013-0.0130.0000.0000.0000.000
150A821LEU 0-0.0050.00314.413-0.047-0.0470.0000.0000.0000.000
151A822LYS 10.8170.91018.1470.0450.0450.0000.0000.0000.000
152A823ASN 0-0.041-0.01020.285-0.039-0.0390.0000.0000.0000.000
153A824GLN 00.0150.00818.8430.0230.0230.0000.0000.0000.000
154A825LYS 10.8600.92921.675-0.154-0.1540.0000.0000.0000.000
155A826PHE 00.0000.01022.4980.0270.0270.0000.0000.0000.000
156A827PHE 00.0380.02415.0430.0410.0410.0000.0000.0000.000
157A828ASP -1-0.703-0.80820.2840.4760.4760.0000.0000.0000.000
158A829GLU -1-0.670-0.77122.6610.4760.4760.0000.0000.0000.000
159A830LEU 0-0.0140.01618.5910.0360.0360.0000.0000.0000.000
160A831ARG 10.8470.88916.967-0.889-0.8890.0000.0000.0000.000
161A832MET 0-0.057-0.00220.3560.0420.0420.0000.0000.0000.000
162A833ASN 00.0180.01023.6570.0120.0120.0000.0000.0000.000
163A834TYR 00.031-0.01118.7370.0530.0530.0000.0000.0000.000
164A835ILE 00.0110.01021.2270.0730.0730.0000.0000.0000.000
165A836LYS 10.7820.89422.937-0.655-0.6550.0000.0000.0000.000
166A837GLU -1-0.697-0.78522.4610.7430.7430.0000.0000.0000.000
167A838LEU 00.0390.00919.1690.0270.0270.0000.0000.0000.000
168A839ASP -1-0.714-0.81422.6440.7510.7510.0000.0000.0000.000
169A840ARG 10.8010.90726.248-0.670-0.6700.0000.0000.0000.000
170A841ILE 00.0220.01520.722-0.024-0.0240.0000.0000.0000.000
171A842ILE 0-0.0210.00722.8800.0030.0030.0000.0000.0000.000
172A843ALA 00.0210.00025.822-0.030-0.0300.0000.0000.0000.000
173A844CYS 0-0.0500.00326.917-0.036-0.0360.0000.0000.0000.000
174A845LYS 10.8770.93525.396-0.867-0.8670.0000.0000.0000.000
175A846ARG 10.8300.92624.380-0.976-0.9760.0000.0000.0000.000
176A847LYS 10.8800.95431.033-0.514-0.5140.0000.0000.0000.000
177A848ASN 0-0.019-0.02133.484-0.036-0.0360.0000.0000.0000.000
178A849PRO 0-0.0120.03234.1090.0030.0030.0000.0000.0000.000
179A850THR 00.029-0.00432.5750.0330.0330.0000.0000.0000.000
180A851SER 00.0220.01130.6220.0480.0480.0000.0000.0000.000
181A852CYS 00.0040.00928.4460.0650.0650.0000.0000.0000.000
182A853SER 00.010-0.00327.2720.0560.0560.0000.0000.0000.000
183A854ARG 10.7910.89826.708-0.684-0.6840.0000.0000.0000.000
184A855ARG 10.7520.86420.983-1.197-1.1970.0000.0000.0000.000
185A856PHE 00.0490.02222.7500.1000.1000.0000.0000.0000.000
186A857TYR 0-0.0420.00022.2140.0630.0630.0000.0000.0000.000
187A858GLN 00.0180.00621.0320.1010.1010.0000.0000.0000.000
188A859LEU 00.0460.01918.1370.1320.1320.0000.0000.0000.000
189A860THR 00.000-0.01917.1690.1120.1120.0000.0000.0000.000
190A861LYS 10.7660.88917.804-0.863-0.8630.0000.0000.0000.000
191A862LEU 00.0230.02813.5330.0470.0470.0000.0000.0000.000
192A863LEU 00.0350.03013.0730.2390.2390.0000.0000.0000.000
193A864ASP -1-0.711-0.83612.8741.2581.2580.0000.0000.0000.000
194A865SER 0-0.074-0.02812.9820.0000.0000.0000.0000.0000.000
195A866VAL 00.0400.0267.3670.1440.1440.0000.0000.0000.000
196A867GLN 00.0120.0048.8380.1760.1760.0000.0000.0000.000
197A868PRO 0-0.021-0.01210.856-0.102-0.1020.0000.0000.0000.000
198A869ILE 00.0090.0135.907-0.182-0.1820.0000.0000.0000.000
199A870ALA 00.0300.0096.5100.1010.1010.0000.0000.0000.000
200A871ARG 10.8540.9357.305-0.525-0.5250.0000.0000.0000.000
201A872GLU -1-0.714-0.8229.4280.4230.4230.0000.0000.0000.000
202A873LEU 00.0100.0052.985-2.234-0.7630.144-0.417-1.1990.003
203A874HIS 00.0030.0093.244-2.876-0.8090.370-0.642-1.7940.002
204A875GLN 0-0.021-0.0046.106-1.691-1.6910.0000.0000.0000.000
205A876PHE 00.0060.0093.169-0.941-0.3330.043-0.098-0.5530.000
206A877THR 00.014-0.0222.188-7.336-5.5514.692-1.942-4.534-0.010
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