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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: 8J4KY

Calculation Name: 2AXA-A-MD59-10100ps

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 -12831055.056836
FMO2-HF: Nuclear repulsion 12591304.045035
FMO2-HF: Total energy -239751.011801
FMO2-MP2: Total energy -240390.720662


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.
-118.812-69.70575.999-36.435-88.668-0.045


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.
-118.812-69.70575.999-36.435-88.6680.045
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 : 0.046 / q_NPA : -0.033
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 00.0560.00826.635-0.007-0.0070.0000.0000.0000.000
2A673PHE 0-0.061-0.03320.1300.0650.0650.0000.0000.0000.000
3A674LEU 0-0.034-0.02020.7990.0920.0920.0000.0000.0000.000
4A675ASN 00.0460.05721.0330.1410.1410.0000.0000.0000.000
5A676VAL 00.0070.01820.5680.0330.0330.0000.0000.0000.000
6A677LEU 0-0.0080.00217.0220.0770.0770.0000.0000.0000.000
7A678GLU -1-0.695-0.78716.6631.2791.2790.0000.0000.0000.000
8A679ALA 0-0.0240.01318.0760.0470.0470.0000.0000.0000.000
9A680ILE 0-0.0160.00615.832-0.012-0.0120.0000.0000.0000.000
10A681GLU -1-0.680-0.77310.7063.3253.3250.0000.0000.0000.000
11A682PRO 0-0.0110.0169.961-0.186-0.1860.0000.0000.0000.000
12A683GLY 00.0030.02711.6690.3200.3200.0000.0000.0000.000
13A684VAL 0-0.009-0.0029.7810.4290.4290.0000.0000.0000.000
14A685VAL 0-0.0090.0126.864-0.567-0.5670.0000.0000.0000.000
15A686CYS 0-0.0480.0097.3470.9650.9650.0000.0000.0000.000
16A687ALA 00.000-0.0086.275-0.537-0.5370.0000.0000.0000.000
17A688GLY 00.0700.0497.521-0.737-0.7370.0000.0000.0000.000
18A689HIS 10.7800.9119.3871.5551.5550.0000.0000.0000.000
19A690ASP -1-0.643-0.75511.294-0.336-0.3360.0000.0000.0000.000
20A691ASN 00.020-0.02112.209-0.157-0.1570.0000.0000.0000.000
21A692ASN 00.0170.04415.8460.1560.1560.0000.0000.0000.000
22A693GLN 00.0030.04616.5210.0660.0660.0000.0000.0000.000
23A694PRO 00.0500.03917.1400.0070.0070.0000.0000.0000.000
24A695ASP -1-0.749-0.80713.291-0.632-0.6320.0000.0000.0000.000
25A696SER 0-0.058-0.05212.727-0.008-0.0080.0000.0000.0000.000
26A697PHE 00.0390.0177.314-0.287-0.2870.0000.0000.0000.000
27A698ALA 00.0230.0098.240-0.727-0.7270.0000.0000.0000.000
28A699ALA 00.0250.0268.812-0.815-0.8150.0000.0000.0000.000
29A700LEU 0-0.016-0.0047.553-0.202-0.2020.0000.0000.0000.000
30A701LEU 00.0040.0022.831-1.505-0.8970.225-0.113-0.7210.000
31A702SER 0-0.025-0.0144.045-3.758-3.6170.000-0.041-0.1010.000
32A703SER 00.0440.0226.093-0.095-0.0950.0000.0000.0000.000
33A704LEU 0-0.0150.0082.819-4.1500.0211.419-1.269-4.3200.009
34A705ASN 00.0010.0041.617-33.164-37.77224.533-10.934-8.991-0.078
35A706GLU -1-0.719-0.7943.022-0.215-1.0140.1351.189-0.5240.001
36A707LEU 00.0110.0022.398-1.5810.4170.902-0.532-2.3680.000
37A708GLY 00.031-0.0022.599-1.0920.8441.143-1.157-1.922-0.004
38A709GLU -1-0.727-0.8243.0040.8270.2380.2351.039-0.6850.001
39A710ARG 10.8000.8696.4442.4132.4130.0000.0000.0000.000
40A711GLN 0-0.009-0.0202.371-1.4720.8422.432-1.480-3.2660.001
41A712LEU 0-0.0010.0176.0630.6940.6940.0000.0000.0000.000
42A713VAL 0-0.0190.0028.1890.2780.2780.0000.0000.0000.000
43A714HIS 10.8420.9139.588-0.648-0.6480.0000.0000.0000.000
44A715VAL 00.0140.0127.4270.1660.1660.0000.0000.0000.000
45A716VAL 00.0210.00910.0760.0050.0050.0000.0000.0000.000
46A717LYS 10.8350.91512.090-0.147-0.1470.0000.0000.0000.000
47A718TRP 0-0.016-0.00411.3560.0450.0450.0000.0000.0000.000
48A719ALA 00.0290.00812.324-0.068-0.0680.0000.0000.0000.000
49A720LYS 10.8430.91914.393-0.308-0.3080.0000.0000.0000.000
50A721ALA 0-0.0330.00917.234-0.091-0.0910.0000.0000.0000.000
51A722LEU 00.0170.03015.3300.0010.0010.0000.0000.0000.000
52A723PRO 00.0040.00718.913-0.100-0.1000.0000.0000.0000.000
53A724GLY 00.0650.03421.1900.0450.0450.0000.0000.0000.000
54A725PHE 00.0170.01613.988-0.042-0.0420.0000.0000.0000.000
55A726ARG 10.8230.90619.418-0.383-0.3830.0000.0000.0000.000
56A727ASN 00.0010.01821.707-0.027-0.0270.0000.0000.0000.000
57A728LEU 00.0020.01416.443-0.029-0.0290.0000.0000.0000.000
58A729HIS 10.8570.94519.471-0.125-0.1250.0000.0000.0000.000
59A730VAL 00.0160.01618.1760.0320.0320.0000.0000.0000.000
60A731ASP -1-0.688-0.81316.034-0.036-0.0360.0000.0000.0000.000
61A732ASP -1-0.732-0.82514.4640.2380.2380.0000.0000.0000.000
62A733GLN 0-0.0020.00313.7150.1110.1110.0000.0000.0000.000
63A734MET 0-0.0110.01911.0220.0650.0650.0000.0000.0000.000
64A735ALA 00.0020.0049.8200.0470.0470.0000.0000.0000.000
65A736VAL 0-0.0040.0048.9360.1650.1650.0000.0000.0000.000
66A737ILE 00.0120.0108.3070.2190.2190.0000.0000.0000.000
67A738GLN 00.0230.0135.5920.0920.0920.0000.0000.0000.000
68A739TYR 00.000-0.0294.2590.6810.801-0.001-0.006-0.1130.000
69A740SER 00.0030.0006.1470.1820.1820.0000.0000.0000.000
70A741TRP 00.0070.0072.724-4.6820.0681.752-1.238-5.264-0.002
71A742MET 0-0.0100.0092.514-5.999-1.5055.546-2.278-7.7620.008
72A743GLY 00.0250.0033.2803.0383.1210.0570.158-0.2980.000
73A744LEU 0-0.021-0.0146.2990.8900.8900.0000.0000.0000.000
74A745MET 0-0.0720.0132.367-4.987-1.4546.824-2.257-8.1000.023
75A746VAL 00.0320.0072.7041.5544.8262.529-1.789-4.0120.010
76A747PHE 0-0.009-0.0143.273-0.572-0.7550.1090.392-0.3190.002
77A748ALA 0-0.010-0.0034.979-0.874-0.869-0.001-0.0060.0020.000
78A749MET 0-0.0170.0272.468-6.899-3.3692.905-1.976-4.4600.018
79A750GLY 00.0690.0324.566-2.500-2.3330.000-0.027-0.1400.000
80A751TRP 00.0160.0007.298-1.033-1.0330.0000.0000.0000.000
81A752ARG 10.7920.8972.758-18.834-16.6900.832-1.065-1.9110.012
82A753SER 00.011-0.0076.975-0.942-0.9420.0000.0000.0000.000
83A754PHE 0-0.0350.0219.676-0.700-0.7000.0000.0000.0000.000
84A755THR 00.022-0.00211.831-0.375-0.3750.0000.0000.0000.000
85A756ASN 0-0.0340.02410.148-0.771-0.7710.0000.0000.0000.000
86A757VAL 00.0350.03111.396-0.304-0.3040.0000.0000.0000.000
87A758ASN 00.0290.02814.207-0.044-0.0440.0000.0000.0000.000
88A759SER 0-0.005-0.01911.884-0.062-0.0620.0000.0000.0000.000
89A760ARG 10.7800.90412.946-1.041-1.0410.0000.0000.0000.000
90A761MET 0-0.033-0.00311.565-0.348-0.3480.0000.0000.0000.000
91A762LEU 0-0.0070.0045.6550.2440.2440.0000.0000.0000.000
92A763TYR 00.0110.0006.891-0.761-0.7610.0000.0000.0000.000
93A764PHE 00.009-0.0022.578-3.8320.6675.410-2.587-7.3220.017
94A765ALA 00.0330.0183.3142.1172.4630.1050.444-0.895-0.001
95A766PRO 00.0210.0186.000-0.483-0.4830.0000.0000.0000.000
96A767ASP -1-0.719-0.8219.173-0.020-0.0200.0000.0000.0000.000
97A768LEU 0-0.015-0.0084.947-0.776-0.7760.0000.0000.0000.000
98A769VAL 0-0.0020.0176.7961.1711.1710.0000.0000.0000.000
99A770PHE 00.0310.0017.215-0.620-0.6200.0000.0000.0000.000
100A771ASN 00.0490.04110.3340.2740.2740.0000.0000.0000.000
101A772GLU -1-0.687-0.80612.6630.8250.8250.0000.0000.0000.000
102A773TYR 0-0.038-0.02214.617-0.146-0.1460.0000.0000.0000.000
103A774ARG 10.8030.90011.120-0.363-0.3630.0000.0000.0000.000
104A775MET 0-0.033-0.0119.464-0.283-0.2830.0000.0000.0000.000
105A776HIS 10.8390.92311.0260.1630.1630.0000.0000.0000.000
106A777LYS 10.7890.90412.1420.8150.8150.0000.0000.0000.000
107A778SER 00.0190.0006.613-0.296-0.2960.0000.0000.0000.000
108A779ARG 10.7830.8887.2291.6491.6490.0000.0000.0000.000
109A780MET 00.0160.0582.722-2.883-1.3760.619-0.595-1.5300.008
110A781TYR 00.0130.0148.1310.8510.8510.0000.0000.0000.000
111A782SER 00.025-0.00810.7290.2370.2370.0000.0000.0000.000
112A783GLN 00.0270.0216.2280.2100.2100.0000.0000.0000.000
113A784CYS 0-0.040-0.0186.7740.8770.8770.0000.0000.0000.000
114A785VAL 00.0360.0207.7160.3200.3200.0000.0000.0000.000
115A786ARG 10.7810.8909.045-1.385-1.3850.0000.0000.0000.000
116A787MET 0-0.0070.0033.150-0.9200.7700.463-0.810-1.3440.008
117A788ARG 10.8280.8947.506-1.408-1.4080.0000.0000.0000.000
118A789HIS 10.8360.92510.219-1.827-1.8270.0000.0000.0000.000
119A790LEU 0-0.016-0.0097.586-0.121-0.1210.0000.0000.0000.000
120A791SER 00.008-0.0199.1450.0630.0630.0000.0000.0000.000
121A792GLN 00.0110.03210.802-0.411-0.4110.0000.0000.0000.000
122A793GLU -1-0.733-0.82613.9931.4601.4600.0000.0000.0000.000
123A794PHE 00.0120.0129.640-0.242-0.2420.0000.0000.0000.000
124A795GLY 00.0350.03115.139-0.153-0.1530.0000.0000.0000.000
125A796TRP 0-0.008-0.00516.863-0.100-0.1000.0000.0000.0000.000
126A797LEU 0-0.0070.00017.383-0.142-0.1420.0000.0000.0000.000
127A798GLN 00.0030.03419.950-0.067-0.0670.0000.0000.0000.000
128A799ILE 0-0.0140.02015.497-0.067-0.0670.0000.0000.0000.000
129A800THR 00.0100.01618.0950.1100.1100.0000.0000.0000.000
130A801PRO 00.0140.00016.1780.1480.1480.0000.0000.0000.000
131A802GLN 00.0470.02916.5420.1470.1470.0000.0000.0000.000
132A803GLU -1-0.677-0.80918.4911.3301.3300.0000.0000.0000.000
133A804PHE 00.0030.0049.1880.0420.0420.0000.0000.0000.000
134A805LEU 0-0.028-0.00313.7330.1600.1600.0000.0000.0000.000
135A806CYS 0-0.0200.02415.007-0.012-0.0120.0000.0000.0000.000
136A807MET 0-0.0040.01014.069-0.061-0.0610.0000.0000.0000.000
137A808LYS 10.7940.8758.548-3.169-3.1690.0000.0000.0000.000
138A809ALA 0-0.002-0.00212.259-0.027-0.0270.0000.0000.0000.000
139A810LEU 00.0290.00914.964-0.114-0.1140.0000.0000.0000.000
140A811LEU 0-0.0300.0069.013-0.106-0.1060.0000.0000.0000.000
141A812LEU 00.0020.02710.472-0.052-0.0520.0000.0000.0000.000
142A813PHE 0-0.0020.00911.791-0.188-0.1880.0000.0000.0000.000
143A814SER 0-0.001-0.00812.665-0.096-0.0960.0000.0000.0000.000
144A815ILE 0-0.053-0.0188.1090.0120.0120.0000.0000.0000.000
145A816ILE 00.0160.02212.155-0.027-0.0270.0000.0000.0000.000
146A817PRO 00.0200.02213.315-0.012-0.0120.0000.0000.0000.000
147A818VAL 00.0070.01314.8540.0250.0250.0000.0000.0000.000
148A819ASP -1-0.750-0.80317.870-0.038-0.0380.0000.0000.0000.000
149A820GLY 00.0450.05418.456-0.017-0.0170.0000.0000.0000.000
150A821LEU 0-0.015-0.00614.528-0.048-0.0480.0000.0000.0000.000
151A822LYS 10.7950.89218.325-0.002-0.0020.0000.0000.0000.000
152A823ASN 0-0.054-0.02820.448-0.032-0.0320.0000.0000.0000.000
153A824GLN 00.0110.01718.5880.0200.0200.0000.0000.0000.000
154A825LYS 10.8760.94421.583-0.177-0.1770.0000.0000.0000.000
155A826PHE 00.0210.02022.5480.0310.0310.0000.0000.0000.000
156A827PHE 00.0320.02215.0820.0390.0390.0000.0000.0000.000
157A828ASP -1-0.703-0.81820.2800.5120.5120.0000.0000.0000.000
158A829GLU -1-0.703-0.79422.6360.4800.4800.0000.0000.0000.000
159A830LEU 0-0.0170.01818.9020.0400.0400.0000.0000.0000.000
160A831ARG 10.8340.88117.158-0.917-0.9170.0000.0000.0000.000
161A832MET 0-0.0520.00320.4930.0460.0460.0000.0000.0000.000
162A833ASN 00.0390.02623.8720.0080.0080.0000.0000.0000.000
163A834TYR 00.029-0.01119.0800.0580.0580.0000.0000.0000.000
164A835ILE 0-0.008-0.00321.2060.0720.0720.0000.0000.0000.000
165A836LYS 10.7930.89422.880-0.677-0.6770.0000.0000.0000.000
166A837GLU -1-0.709-0.79222.6190.7430.7430.0000.0000.0000.000
167A838LEU 00.0270.00319.2550.0260.0260.0000.0000.0000.000
168A839ASP -1-0.709-0.80722.7110.7670.7670.0000.0000.0000.000
169A840ARG 10.8200.90926.206-0.674-0.6740.0000.0000.0000.000
170A841ILE 00.0160.01920.892-0.022-0.0220.0000.0000.0000.000
171A842ILE 0-0.0060.02622.980-0.007-0.0070.0000.0000.0000.000
172A843ALA 00.010-0.00225.991-0.032-0.0320.0000.0000.0000.000
173A844CYS 0-0.0370.02427.052-0.045-0.0450.0000.0000.0000.000
174A845LYS 10.8110.91525.496-0.868-0.8680.0000.0000.0000.000
175A846ARG 10.8360.92424.038-0.997-0.9970.0000.0000.0000.000
176A847LYS 10.8460.93631.081-0.510-0.5100.0000.0000.0000.000
177A848ASN 00.0030.00633.686-0.026-0.0260.0000.0000.0000.000
178A849PRO 00.0000.03433.9110.0070.0070.0000.0000.0000.000
179A850THR 00.0480.00732.6450.0310.0310.0000.0000.0000.000
180A851SER 00.0350.03130.5600.0510.0510.0000.0000.0000.000
181A852CYS 0-0.025-0.00428.4010.0640.0640.0000.0000.0000.000
182A853SER 0-0.001-0.00927.2380.0410.0410.0000.0000.0000.000
183A854ARG 10.8080.90126.713-0.674-0.6740.0000.0000.0000.000
184A855ARG 10.7590.85421.220-1.187-1.1870.0000.0000.0000.000
185A856PHE 00.0790.02722.7380.1070.1070.0000.0000.0000.000
186A857TYR 0-0.0110.02622.1800.0660.0660.0000.0000.0000.000
187A858GLN 0-0.027-0.01921.0560.1100.1100.0000.0000.0000.000
188A859LEU 00.0390.01418.1870.1410.1410.0000.0000.0000.000
189A860THR 00.013-0.01017.2120.1230.1230.0000.0000.0000.000
190A861LYS 10.7460.89717.874-0.867-0.8670.0000.0000.0000.000
191A862LEU 00.0360.03113.6840.0450.0450.0000.0000.0000.000
192A863LEU 00.0300.03213.0330.2440.2440.0000.0000.0000.000
193A864ASP -1-0.705-0.83413.0191.2871.2870.0000.0000.0000.000
194A865SER 0-0.079-0.02912.8660.0090.0090.0000.0000.0000.000
195A866VAL 00.0520.0347.3540.1160.1160.0000.0000.0000.000
196A867GLN 00.0020.0208.9380.2030.2030.0000.0000.0000.000
197A868PRO 00.0280.01510.838-0.057-0.0570.0000.0000.0000.000
198A869ILE 00.0230.0185.936-0.229-0.2290.0000.0000.0000.000
199A870ALA 00.0330.0076.4850.1130.1130.0000.0000.0000.000
200A871ARG 10.8030.8987.161-0.556-0.5560.0000.0000.0000.000
201A872GLU -1-0.744-0.8199.3680.5530.5530.0000.0000.0000.000
202A873LEU 00.0010.0013.034-2.192-0.8040.124-0.372-1.1400.002
203A874HIS 00.0160.0143.395-2.695-0.8050.205-0.554-1.5410.003
204A875GLN 00.0080.0136.170-1.667-1.6670.0000.0000.0000.000
205A876PHE 0-0.0020.0033.274-0.937-0.3850.026-0.085-0.4930.000
206A877THR 00.018-0.0172.184-7.114-5.7315.342-2.010-4.714-0.009
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