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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: 4N8KN

Calculation Name: 2AXA-A-MD59-10700ps

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 -12828428.285228
FMO2-HF: Nuclear repulsion 12588677.156689
FMO2-HF: Total energy -239751.128538
FMO2-MP2: Total energy -240390.839498


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.
-119.288-69.12079.195-37.504-91.853-0.045


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.
-119.288-69.1279.195-37.504-91.8530.045
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 : 0.042 / q_NPA : -0.034
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 00.0250.00526.745-0.005-0.0050.0000.0000.0000.000
2A673PHE 0-0.010-0.01120.1030.0640.0640.0000.0000.0000.000
3A674LEU 0-0.040-0.02920.6700.0850.0850.0000.0000.0000.000
4A675ASN 00.0220.03121.2110.1150.1150.0000.0000.0000.000
5A676VAL 00.0130.02420.8060.0220.0220.0000.0000.0000.000
6A677LEU 00.0030.00317.0190.0660.0660.0000.0000.0000.000
7A678GLU -1-0.700-0.78816.7761.2091.2090.0000.0000.0000.000
8A679ALA 00.0060.02017.8390.0780.0780.0000.0000.0000.000
9A680ILE 00.0000.01816.045-0.036-0.0360.0000.0000.0000.000
10A681GLU -1-0.688-0.77510.6983.1693.1690.0000.0000.0000.000
11A682PRO 00.0190.02810.114-0.175-0.1750.0000.0000.0000.000
12A683GLY 00.0310.02811.9820.2620.2620.0000.0000.0000.000
13A684VAL 0-0.040-0.0059.9380.4940.4940.0000.0000.0000.000
14A685VAL 0-0.0190.0076.938-0.580-0.5800.0000.0000.0000.000
15A686CYS 0-0.0310.0057.1320.8990.8990.0000.0000.0000.000
16A687ALA 00.006-0.0126.142-0.544-0.5440.0000.0000.0000.000
17A688GLY 00.0300.0307.362-0.703-0.7030.0000.0000.0000.000
18A689HIS 10.8300.9389.2781.4601.4600.0000.0000.0000.000
19A690ASP -1-0.729-0.80511.224-0.335-0.3350.0000.0000.0000.000
20A691ASN 0-0.013-0.02112.279-0.155-0.1550.0000.0000.0000.000
21A692ASN 00.0610.07415.8400.1650.1650.0000.0000.0000.000
22A693GLN 00.0220.05616.8380.0840.0840.0000.0000.0000.000
23A694PRO 0-0.0020.00617.2410.0000.0000.0000.0000.0000.000
24A695ASP -1-0.749-0.80513.163-0.547-0.5470.0000.0000.0000.000
25A696SER 00.009-0.00112.8170.0550.0550.0000.0000.0000.000
26A697PHE 00.0260.0067.432-0.302-0.3020.0000.0000.0000.000
27A698ALA 00.0460.0208.242-0.757-0.7570.0000.0000.0000.000
28A699ALA 00.0070.0228.991-0.809-0.8090.0000.0000.0000.000
29A700LEU 0-0.046-0.0197.592-0.284-0.2840.0000.0000.0000.000
30A701LEU 00.0140.0012.739-1.455-0.8630.374-0.124-0.8410.000
31A702SER 0-0.012-0.0044.043-3.482-3.3440.000-0.039-0.0990.000
32A703SER 00.007-0.0116.206-0.053-0.0530.0000.0000.0000.000
33A704LEU 0-0.0140.0022.703-4.629-0.4092.128-1.376-4.9730.010
34A705ASN 00.0080.0031.632-34.297-38.64624.684-10.902-9.432-0.080
35A706GLU -1-0.740-0.8002.991-0.096-1.1620.1441.472-0.5500.001
36A707LEU 00.006-0.0012.320-1.8270.1111.664-0.684-2.9180.002
37A708GLY 00.0320.0032.606-1.3100.7150.924-1.082-1.867-0.004
38A709GLU -1-0.710-0.8373.0680.240-0.0190.1860.714-0.6400.001
39A710ARG 10.7910.8776.4742.4532.4530.0000.0000.0000.000
40A711GLN 00.008-0.0102.344-1.2220.9902.454-1.455-3.2110.000
41A712LEU 0-0.0070.0185.8240.7060.7060.0000.0000.0000.000
42A713VAL 0-0.017-0.0047.9190.3280.3280.0000.0000.0000.000
43A714HIS 10.8060.8979.523-0.589-0.5890.0000.0000.0000.000
44A715VAL 00.0100.0067.5780.1550.1550.0000.0000.0000.000
45A716VAL 00.0030.0019.8700.0220.0220.0000.0000.0000.000
46A717LYS 10.8320.92411.844-0.042-0.0420.0000.0000.0000.000
47A718TRP 00.0190.00511.0900.0610.0610.0000.0000.0000.000
48A719ALA 00.0140.00212.082-0.028-0.0280.0000.0000.0000.000
49A720LYS 10.8290.90914.148-0.197-0.1970.0000.0000.0000.000
50A721ALA 0-0.0140.01516.940-0.064-0.0640.0000.0000.0000.000
51A722LEU 00.0040.02415.1830.0240.0240.0000.0000.0000.000
52A723PRO 00.0100.00718.707-0.097-0.0970.0000.0000.0000.000
53A724GLY 00.0710.04221.0240.0460.0460.0000.0000.0000.000
54A725PHE 00.0030.00513.774-0.048-0.0480.0000.0000.0000.000
55A726ARG 10.7910.87219.275-0.336-0.3360.0000.0000.0000.000
56A727ASN 00.003-0.00321.592-0.026-0.0260.0000.0000.0000.000
57A728LEU 00.0040.02416.417-0.022-0.0220.0000.0000.0000.000
58A729HIS 10.8720.95119.377-0.087-0.0870.0000.0000.0000.000
59A730VAL 00.0210.01018.0900.0230.0230.0000.0000.0000.000
60A731ASP -1-0.699-0.81516.055-0.096-0.0960.0000.0000.0000.000
61A732ASP -1-0.730-0.82414.4150.1740.1740.0000.0000.0000.000
62A733GLN 00.001-0.00313.5590.0980.0980.0000.0000.0000.000
63A734MET 0-0.029-0.00111.0410.0380.0380.0000.0000.0000.000
64A735ALA 00.0240.0119.8680.0380.0380.0000.0000.0000.000
65A736VAL 00.0080.0088.8270.1400.1400.0000.0000.0000.000
66A737ILE 00.0090.0138.0840.1980.1980.0000.0000.0000.000
67A738GLN 00.0060.0005.5000.0320.0320.0000.0000.0000.000
68A739TYR 0-0.011-0.0274.1140.7270.8530.000-0.010-0.1160.000
69A740SER 00.0070.0035.9820.2390.2390.0000.0000.0000.000
70A741TRP 0-0.0010.0042.802-5.715-0.5193.036-1.535-6.697-0.006
71A742MET 0-0.0190.0052.430-6.243-1.4345.940-2.423-8.3260.011
72A743GLY 00.0310.0073.2963.0243.1060.0620.158-0.3020.000
73A744LEU 0-0.020-0.0146.2320.9180.9180.0000.0000.0000.000
74A745MET 0-0.0700.0112.250-5.100-1.9187.470-2.317-8.3350.021
75A746VAL 00.0260.0072.7511.4694.8071.837-1.637-3.5380.008
76A747PHE 0-0.010-0.0163.357-0.718-0.7330.0770.218-0.2810.002
77A748ALA 0-0.007-0.0034.979-0.787-0.782-0.001-0.0060.0030.000
78A749MET 0-0.0250.0202.451-6.629-3.2462.812-1.841-4.3540.016
79A750GLY 00.0690.0354.552-2.432-2.2680.000-0.028-0.1370.000
80A751TRP 00.0210.0137.424-1.015-1.0150.0000.0000.0000.000
81A752ARG 10.8070.9052.780-18.284-16.2180.775-1.007-1.8340.012
82A753SER 00.012-0.0077.005-0.951-0.9510.0000.0000.0000.000
83A754PHE 0-0.0320.0189.730-0.711-0.7110.0000.0000.0000.000
84A755THR 0-0.001-0.01011.772-0.416-0.4160.0000.0000.0000.000
85A756ASN 00.0080.03410.427-0.765-0.7650.0000.0000.0000.000
86A757VAL 00.0370.04111.534-0.292-0.2920.0000.0000.0000.000
87A758ASN 00.0520.06414.259-0.087-0.0870.0000.0000.0000.000
88A759SER 0-0.002-0.02411.888-0.055-0.0550.0000.0000.0000.000
89A760ARG 10.7770.90512.944-1.029-1.0290.0000.0000.0000.000
90A761MET 0-0.0170.00611.568-0.318-0.3180.0000.0000.0000.000
91A762LEU 0-0.0020.0045.5740.2250.2250.0000.0000.0000.000
92A763TYR 00.001-0.0176.990-0.729-0.7290.0000.0000.0000.000
93A764PHE 00.008-0.0022.629-3.7740.9574.080-2.383-6.4280.017
94A765ALA 00.0360.0243.2922.0932.6780.1260.193-0.904-0.001
95A766PRO 00.0160.0205.973-0.542-0.5420.0000.0000.0000.000
96A767ASP -1-0.753-0.8339.118-0.095-0.0950.0000.0000.0000.000
97A768LEU 0-0.008-0.0084.808-0.766-0.7660.0000.0000.0000.000
98A769VAL 00.0250.0276.8771.1091.1090.0000.0000.0000.000
99A770PHE 00.024-0.0047.272-0.615-0.6150.0000.0000.0000.000
100A771ASN 00.0290.02310.2390.2620.2620.0000.0000.0000.000
101A772GLU -1-0.699-0.80712.6100.8410.8410.0000.0000.0000.000
102A773TYR 0-0.050-0.01114.536-0.130-0.1300.0000.0000.0000.000
103A774ARG 10.8160.89811.255-0.405-0.4050.0000.0000.0000.000
104A775MET 0-0.025-0.0119.319-0.288-0.2880.0000.0000.0000.000
105A776HIS 10.8390.93110.8900.0400.0400.0000.0000.0000.000
106A777LYS 10.8210.91112.2270.7420.7420.0000.0000.0000.000
107A778SER 0-0.002-0.0076.690-0.270-0.2700.0000.0000.0000.000
108A779ARG 10.7860.8867.2251.5021.5020.0000.0000.0000.000
109A780MET 00.0070.0442.695-2.751-1.2660.636-0.601-1.5210.008
110A781TYR 00.0030.0048.1620.8050.8050.0000.0000.0000.000
111A782SER 00.020-0.00110.7540.3660.3660.0000.0000.0000.000
112A783GLN 00.0230.0126.3200.2050.2050.0000.0000.0000.000
113A784CYS 0-0.038-0.0116.7290.8340.8340.0000.0000.0000.000
114A785VAL 00.0260.0167.6750.3250.3250.0000.0000.0000.000
115A786ARG 10.7760.8869.296-1.429-1.4290.0000.0000.0000.000
116A787MET 00.0020.0123.134-0.9230.7950.359-0.785-1.2920.007
117A788ARG 10.8450.9117.530-1.415-1.4150.0000.0000.0000.000
118A789HIS 10.7910.90410.172-1.862-1.8620.0000.0000.0000.000
119A790LEU 00.0270.0137.437-0.116-0.1160.0000.0000.0000.000
120A791SER 00.009-0.0219.1820.0440.0440.0000.0000.0000.000
121A792GLN 0-0.0170.00510.792-0.453-0.4530.0000.0000.0000.000
122A793GLU -1-0.706-0.79713.9921.4231.4230.0000.0000.0000.000
123A794PHE 00.0150.0159.739-0.243-0.2430.0000.0000.0000.000
124A795GLY 00.0330.03215.190-0.158-0.1580.0000.0000.0000.000
125A796TRP 0-0.0030.01517.200-0.102-0.1020.0000.0000.0000.000
126A797LEU 0-0.0060.00917.333-0.163-0.1630.0000.0000.0000.000
127A798GLN 00.0140.04320.119-0.075-0.0750.0000.0000.0000.000
128A799ILE 0-0.0200.01315.502-0.073-0.0730.0000.0000.0000.000
129A800THR 00.0480.02418.0140.1230.1230.0000.0000.0000.000
130A801PRO 00.0260.00616.1340.1560.1560.0000.0000.0000.000
131A802GLN 00.0040.00216.4980.1280.1280.0000.0000.0000.000
132A803GLU -1-0.682-0.81818.3951.2981.2980.0000.0000.0000.000
133A804PHE 00.0030.0049.1820.0470.0470.0000.0000.0000.000
134A805LEU 0-0.0010.00613.6200.1630.1630.0000.0000.0000.000
135A806CYS 00.0150.03414.881-0.042-0.0420.0000.0000.0000.000
136A807MET 0-0.030-0.00114.029-0.062-0.0620.0000.0000.0000.000
137A808LYS 10.7850.8718.546-3.021-3.0210.0000.0000.0000.000
138A809ALA 00.002-0.00112.274-0.039-0.0390.0000.0000.0000.000
139A810LEU 00.0260.01015.001-0.126-0.1260.0000.0000.0000.000
140A811LEU 0-0.0340.0059.212-0.100-0.1000.0000.0000.0000.000
141A812LEU 00.0060.02610.229-0.054-0.0540.0000.0000.0000.000
142A813PHE 00.0040.00911.694-0.183-0.1830.0000.0000.0000.000
143A814SER 00.001-0.00512.734-0.073-0.0730.0000.0000.0000.000
144A815ILE 0-0.038-0.0117.9970.0300.0300.0000.0000.0000.000
145A816ILE 00.0250.02912.019-0.034-0.0340.0000.0000.0000.000
146A817PRO 00.0290.02713.246-0.008-0.0080.0000.0000.0000.000
147A818VAL 00.0510.04814.9200.0270.0270.0000.0000.0000.000
148A819ASP -1-0.788-0.81517.957-0.043-0.0430.0000.0000.0000.000
149A820GLY 00.0760.06618.509-0.019-0.0190.0000.0000.0000.000
150A821LEU 0-0.006-0.00514.333-0.052-0.0520.0000.0000.0000.000
151A822LYS 10.8160.91018.0960.0440.0440.0000.0000.0000.000
152A823ASN 0-0.0330.00120.320-0.036-0.0360.0000.0000.0000.000
153A824GLN 00.0120.01318.5600.0170.0170.0000.0000.0000.000
154A825LYS 10.8290.91921.612-0.152-0.1520.0000.0000.0000.000
155A826PHE 00.0370.01622.3820.0300.0300.0000.0000.0000.000
156A827PHE 00.0090.00914.9680.0390.0390.0000.0000.0000.000
157A828ASP -1-0.699-0.79920.1410.4710.4710.0000.0000.0000.000
158A829GLU -1-0.693-0.76622.5860.4780.4780.0000.0000.0000.000
159A830LEU 0-0.0060.02118.8020.0410.0410.0000.0000.0000.000
160A831ARG 10.8400.89017.104-0.863-0.8630.0000.0000.0000.000
161A832MET 0-0.0380.01320.4290.0520.0520.0000.0000.0000.000
162A833ASN 00.0080.00623.6710.0160.0160.0000.0000.0000.000
163A834TYR 00.026-0.00419.0580.0620.0620.0000.0000.0000.000
164A835ILE 0-0.016-0.00121.1320.0750.0750.0000.0000.0000.000
165A836LYS 10.7580.88222.826-0.641-0.6410.0000.0000.0000.000
166A837GLU -1-0.716-0.78422.5610.7100.7100.0000.0000.0000.000
167A838LEU 00.0350.01019.0940.0380.0380.0000.0000.0000.000
168A839ASP -1-0.722-0.83522.5890.7300.7300.0000.0000.0000.000
169A840ARG 10.8130.91626.149-0.630-0.6300.0000.0000.0000.000
170A841ILE 00.0190.01620.855-0.024-0.0240.0000.0000.0000.000
171A842ILE 0-0.034-0.00122.7030.0050.0050.0000.0000.0000.000
172A843ALA 00.0190.00625.825-0.027-0.0270.0000.0000.0000.000
173A844CYS 0-0.074-0.01426.886-0.035-0.0350.0000.0000.0000.000
174A845LYS 10.8010.91225.294-0.846-0.8460.0000.0000.0000.000
175A846ARG 10.8350.91224.437-0.957-0.9570.0000.0000.0000.000
176A847LYS 10.8690.93631.070-0.501-0.5010.0000.0000.0000.000
177A848ASN 0-0.047-0.00433.599-0.022-0.0220.0000.0000.0000.000
178A849PRO 00.0460.05933.9590.0070.0070.0000.0000.0000.000
179A850THR 00.042-0.00832.5430.0320.0320.0000.0000.0000.000
180A851SER 0-0.010-0.00230.4320.0490.0490.0000.0000.0000.000
181A852CYS 0-0.027-0.00628.3480.0620.0620.0000.0000.0000.000
182A853SER 00.0310.01527.2090.0390.0390.0000.0000.0000.000
183A854ARG 10.8150.91026.852-0.672-0.6720.0000.0000.0000.000
184A855ARG 10.7640.86821.188-1.163-1.1630.0000.0000.0000.000
185A856PHE 00.0750.03322.7070.0940.0940.0000.0000.0000.000
186A857TYR 0-0.0210.00822.2140.0630.0630.0000.0000.0000.000
187A858GLN 0-0.0100.00121.1280.1030.1030.0000.0000.0000.000
188A859LEU 00.0430.01718.1700.1300.1300.0000.0000.0000.000
189A860THR 00.016-0.00917.2120.1210.1210.0000.0000.0000.000
190A861LYS 10.7590.88917.832-0.868-0.8680.0000.0000.0000.000
191A862LEU 00.0390.03413.6450.0510.0510.0000.0000.0000.000
192A863LEU 00.0270.03613.1750.2510.2510.0000.0000.0000.000
193A864ASP -1-0.683-0.81012.9881.2761.2760.0000.0000.0000.000
194A865SER 0-0.066-0.01712.8570.0280.0280.0000.0000.0000.000
195A866VAL 00.0520.0347.3650.1310.1310.0000.0000.0000.000
196A867GLN 00.0390.0288.9140.2510.2510.0000.0000.0000.000
197A868PRO 0-0.042-0.00411.000-0.078-0.0780.0000.0000.0000.000
198A869ILE 00.0140.0175.728-0.207-0.2070.0000.0000.0000.000
199A870ALA 00.0480.0166.4410.1440.1440.0000.0000.0000.000
200A871ARG 10.8010.9007.442-0.563-0.5630.0000.0000.0000.000
201A872GLU -1-0.765-0.8389.0610.6010.6010.0000.0000.0000.000
202A873LEU 00.0350.0122.961-2.320-0.8860.153-0.402-1.1850.003
203A874HIS 00.0120.0133.178-2.634-0.5400.473-0.679-1.8880.003
204A875GLN 00.0050.0195.939-1.691-1.6910.0000.0000.0000.000
205A876PHE 0-0.014-0.0013.148-0.981-0.3550.050-0.101-0.5740.001
206A877THR 00.013-0.0252.108-6.650-5.5115.622-2.044-4.717-0.010
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