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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: Q8J4Y

Calculation Name: 2AXA-A-MD59-10900ps

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 -12836935.72148
FMO2-HF: Nuclear repulsion 12597184.769256
FMO2-HF: Total energy -239750.952224
FMO2-MP2: Total energy -240390.648973


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.
-122.643-70.76874.354-36.205-90.023-0.039


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.
-122.643-70.76874.354-36.205-90.0230.039
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 : -0.029
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 00.0420.00526.649-0.008-0.0080.0000.0000.0000.000
2A673PHE 0-0.037-0.02119.9510.0680.0680.0000.0000.0000.000
3A674LEU 0-0.027-0.01620.4380.0800.0800.0000.0000.0000.000
4A675ASN 00.0370.03521.0100.1210.1210.0000.0000.0000.000
5A676VAL 00.0230.03420.6090.0170.0170.0000.0000.0000.000
6A677LEU 0-0.013-0.00316.9450.0640.0640.0000.0000.0000.000
7A678GLU -1-0.691-0.78916.6061.2601.2600.0000.0000.0000.000
8A679ALA 00.0090.02517.8180.0630.0630.0000.0000.0000.000
9A680ILE 0-0.0080.01615.876-0.035-0.0350.0000.0000.0000.000
10A681GLU -1-0.673-0.75910.5763.2443.2440.0000.0000.0000.000
11A682PRO 0-0.0140.0139.741-0.256-0.2560.0000.0000.0000.000
12A683GLY 00.0680.05311.7470.3000.3000.0000.0000.0000.000
13A684VAL 0-0.043-0.0039.8790.4360.4360.0000.0000.0000.000
14A685VAL 0-0.0300.0116.732-0.581-0.5810.0000.0000.0000.000
15A686CYS 0-0.0020.0047.2010.9370.9370.0000.0000.0000.000
16A687ALA 00.002-0.0036.246-0.607-0.6070.0000.0000.0000.000
17A688GLY 00.0350.0327.542-0.666-0.6660.0000.0000.0000.000
18A689HIS 10.8190.9239.3991.4741.4740.0000.0000.0000.000
19A690ASP -1-0.698-0.77611.363-0.308-0.3080.0000.0000.0000.000
20A691ASN 0-0.023-0.03312.110-0.112-0.1120.0000.0000.0000.000
21A692ASN 00.0450.06015.8220.1630.1630.0000.0000.0000.000
22A693GLN 00.0650.08316.7400.1160.1160.0000.0000.0000.000
23A694PRO 00.0250.02217.3100.0150.0150.0000.0000.0000.000
24A695ASP -1-0.740-0.79913.248-0.559-0.5590.0000.0000.0000.000
25A696SER 0-0.008-0.01312.829-0.009-0.0090.0000.0000.0000.000
26A697PHE 00.0300.0087.591-0.301-0.3010.0000.0000.0000.000
27A698ALA 00.0490.0208.288-0.787-0.7870.0000.0000.0000.000
28A699ALA 00.0100.0309.121-0.805-0.8050.0000.0000.0000.000
29A700LEU 0-0.040-0.0207.670-0.316-0.3160.0000.0000.0000.000
30A701LEU 0-0.003-0.0052.935-1.305-0.7120.209-0.111-0.691-0.001
31A702SER 00.0000.0024.066-3.731-3.5900.000-0.037-0.1030.000
32A703SER 00.015-0.0026.111-0.131-0.1310.0000.0000.0000.000
33A704LEU 0-0.021-0.0012.838-3.9890.0251.041-1.169-3.8850.008
34A705ASN 00.0100.0071.674-34.556-36.83721.354-9.828-9.244-0.076
35A706GLU -1-0.677-0.7902.996-0.082-1.1510.1261.479-0.5360.001
36A707LEU 0-0.019-0.0072.342-1.7600.3581.167-0.625-2.6610.001
37A708GLY 00.0340.0062.581-1.7030.3511.101-1.142-2.012-0.006
38A709GLU -1-0.737-0.8333.0250.6640.2760.2020.803-0.6170.001
39A710ARG 10.7860.8756.4342.6342.6340.0000.0000.0000.000
40A711GLN 00.002-0.0112.315-2.0070.3792.728-1.610-3.5040.001
41A712LEU 0-0.0170.0156.1600.7770.7770.0000.0000.0000.000
42A713VAL 0-0.035-0.0078.3550.3290.3290.0000.0000.0000.000
43A714HIS 10.8630.9129.199-0.558-0.5580.0000.0000.0000.000
44A715VAL 00.0110.0077.4040.1470.1470.0000.0000.0000.000
45A716VAL 00.0080.00210.1080.0100.0100.0000.0000.0000.000
46A717LYS 10.7810.89012.121-0.077-0.0770.0000.0000.0000.000
47A718TRP 00.000-0.01111.3450.0770.0770.0000.0000.0000.000
48A719ALA 00.0230.00712.221-0.037-0.0370.0000.0000.0000.000
49A720LYS 10.8410.91714.330-0.235-0.2350.0000.0000.0000.000
50A721ALA 0-0.0290.00717.130-0.073-0.0730.0000.0000.0000.000
51A722LEU 00.0030.03015.2750.0050.0050.0000.0000.0000.000
52A723PRO 00.0380.01918.822-0.104-0.1040.0000.0000.0000.000
53A724GLY 00.0470.03721.3860.0390.0390.0000.0000.0000.000
54A725PHE 00.0370.02313.935-0.044-0.0440.0000.0000.0000.000
55A726ARG 10.8490.91019.372-0.337-0.3370.0000.0000.0000.000
56A727ASN 00.0000.01121.539-0.031-0.0310.0000.0000.0000.000
57A728LEU 00.0110.03516.408-0.037-0.0370.0000.0000.0000.000
58A729HIS 10.8400.93619.276-0.096-0.0960.0000.0000.0000.000
59A730VAL 0-0.006-0.00517.9590.0300.0300.0000.0000.0000.000
60A731ASP -1-0.708-0.82415.767-0.069-0.0690.0000.0000.0000.000
61A732ASP -1-0.733-0.82514.2290.2050.2050.0000.0000.0000.000
62A733GLN 0-0.019-0.00413.5290.1110.1110.0000.0000.0000.000
63A734MET 0-0.036-0.00110.8220.0600.0600.0000.0000.0000.000
64A735ALA 00.0300.0119.7410.0510.0510.0000.0000.0000.000
65A736VAL 0-0.0020.0028.8490.1430.1430.0000.0000.0000.000
66A737ILE 00.0100.0108.1750.1950.1950.0000.0000.0000.000
67A738GLN 00.0190.0235.5310.0240.0240.0000.0000.0000.000
68A739TYR 00.002-0.0214.2190.5600.695-0.001-0.007-0.1270.000
69A740SER 00.002-0.0026.1520.1290.1290.0000.0000.0000.000
70A741TRP 0-0.0020.0022.564-4.5160.1552.110-1.197-5.584-0.002
71A742MET 0-0.0030.0092.345-5.085-1.0215.897-2.220-7.7420.007
72A743GLY 00.0200.0043.4052.9543.1190.0440.067-0.2770.000
73A744LEU 0-0.041-0.0216.2830.9210.9210.0000.0000.0000.000
74A745MET 0-0.0620.0192.335-5.215-1.4126.178-2.254-7.7270.024
75A746VAL 00.0360.0092.6671.1884.4542.204-1.756-3.7140.010
76A747PHE 0-0.011-0.0143.279-0.766-0.9330.1070.376-0.3160.002
77A748ALA 00.0100.0034.952-0.859-0.857-0.001-0.0070.0060.000
78A749MET 0-0.0290.0192.447-6.719-3.4823.779-2.155-4.8600.020
79A750GLY 00.0630.0294.525-2.496-2.3190.001-0.031-0.1460.000
80A751TRP 00.0170.0007.269-0.991-0.9910.0000.0000.0000.000
81A752ARG 10.8010.8982.694-18.206-16.2021.004-1.024-1.9840.012
82A753SER 0-0.008-0.0206.886-0.894-0.8940.0000.0000.0000.000
83A754PHE 0-0.0540.0139.589-0.717-0.7170.0000.0000.0000.000
84A755THR 00.0580.01611.721-0.351-0.3510.0000.0000.0000.000
85A756ASN 0-0.0420.0179.916-0.848-0.8480.0000.0000.0000.000
86A757VAL 00.0050.01311.393-0.339-0.3390.0000.0000.0000.000
87A758ASN 00.0460.05014.163-0.040-0.0400.0000.0000.0000.000
88A759SER 00.011-0.01011.751-0.029-0.0290.0000.0000.0000.000
89A760ARG 10.7820.92312.787-1.056-1.0560.0000.0000.0000.000
90A761MET 0-0.050-0.00511.417-0.366-0.3660.0000.0000.0000.000
91A762LEU 00.0060.0105.7210.2200.2200.0000.0000.0000.000
92A763TYR 00.019-0.0136.839-0.832-0.8320.0000.0000.0000.000
93A764PHE 00.012-0.0022.609-4.1490.5234.991-2.563-7.1010.019
94A765ALA 00.0620.0363.1852.1272.3690.2070.605-1.054-0.002
95A766PRO 00.0320.0255.890-0.494-0.4940.0000.0000.0000.000
96A767ASP -1-0.720-0.8249.204-0.176-0.1760.0000.0000.0000.000
97A768LEU 0-0.012-0.0084.879-0.760-0.7600.0000.0000.0000.000
98A769VAL 00.0010.0116.7301.1791.1790.0000.0000.0000.000
99A770PHE 00.0390.0007.360-0.591-0.5910.0000.0000.0000.000
100A771ASN 00.0030.00810.0580.2560.2560.0000.0000.0000.000
101A772GLU -1-0.647-0.77912.5560.8870.8870.0000.0000.0000.000
102A773TYR 0-0.037-0.00614.506-0.130-0.1300.0000.0000.0000.000
103A774ARG 10.8230.90711.189-0.432-0.4320.0000.0000.0000.000
104A775MET 0-0.0370.0009.306-0.301-0.3010.0000.0000.0000.000
105A776HIS 10.8180.91510.9980.0610.0610.0000.0000.0000.000
106A777LYS 10.7940.90512.2420.7290.7290.0000.0000.0000.000
107A778SER 00.006-0.0206.649-0.253-0.2530.0000.0000.0000.000
108A779ARG 10.8180.9017.2921.6431.6430.0000.0000.0000.000
109A780MET 00.0280.0702.787-2.866-1.4690.403-0.527-1.2730.006
110A781TYR 00.014-0.0018.1760.8440.8440.0000.0000.0000.000
111A782SER 00.0150.00510.6440.2470.2470.0000.0000.0000.000
112A783GLN 00.0550.0216.2820.2040.2040.0000.0000.0000.000
113A784CYS 0-0.028-0.0146.7050.8710.8710.0000.0000.0000.000
114A785VAL 00.0380.0237.6440.2850.2850.0000.0000.0000.000
115A786ARG 10.7710.8829.112-1.521-1.5210.0000.0000.0000.000
116A787MET 0-0.0180.0013.196-0.9260.7100.441-0.783-1.2930.007
117A788ARG 10.8300.8967.505-1.476-1.4760.0000.0000.0000.000
118A789HIS 10.8250.92310.121-1.917-1.9170.0000.0000.0000.000
119A790LEU 0-0.017-0.0107.459-0.161-0.1610.0000.0000.0000.000
120A791SER 00.016-0.0199.0570.0340.0340.0000.0000.0000.000
121A792GLN 0-0.020-0.00410.723-0.423-0.4230.0000.0000.0000.000
122A793GLU -1-0.681-0.78913.9111.4611.4610.0000.0000.0000.000
123A794PHE 00.0030.0139.623-0.250-0.2500.0000.0000.0000.000
124A795GLY 00.0410.03615.054-0.173-0.1730.0000.0000.0000.000
125A796TRP 0-0.039-0.02816.896-0.134-0.1340.0000.0000.0000.000
126A797LEU 0-0.0010.00417.366-0.170-0.1700.0000.0000.0000.000
127A798GLN 00.0070.02719.872-0.089-0.0890.0000.0000.0000.000
128A799ILE 0-0.0220.01415.470-0.090-0.0900.0000.0000.0000.000
129A800THR 00.0110.01517.9280.1080.1080.0000.0000.0000.000
130A801PRO 00.0450.01916.0110.1370.1370.0000.0000.0000.000
131A802GLN 00.0180.02816.4600.1010.1010.0000.0000.0000.000
132A803GLU -1-0.680-0.81918.4341.3101.3100.0000.0000.0000.000
133A804PHE 00.0070.0049.1420.0230.0230.0000.0000.0000.000
134A805LEU 0-0.0090.00313.5610.1480.1480.0000.0000.0000.000
135A806CYS 0-0.0180.02414.857-0.029-0.0290.0000.0000.0000.000
136A807MET 0-0.0060.00314.076-0.058-0.0580.0000.0000.0000.000
137A808LYS 10.7890.8818.410-3.247-3.2470.0000.0000.0000.000
138A809ALA 00.0000.00012.276-0.032-0.0320.0000.0000.0000.000
139A810LEU 00.0260.01014.979-0.128-0.1280.0000.0000.0000.000
140A811LEU 0-0.0150.0139.043-0.126-0.1260.0000.0000.0000.000
141A812LEU 00.0030.02910.327-0.066-0.0660.0000.0000.0000.000
142A813PHE 0-0.0100.00411.666-0.203-0.2030.0000.0000.0000.000
143A814SER 0-0.002-0.01012.463-0.071-0.0710.0000.0000.0000.000
144A815ILE 0-0.039-0.0098.1500.0060.0060.0000.0000.0000.000
145A816ILE 00.0180.02712.173-0.035-0.0350.0000.0000.0000.000
146A817PRO 00.0330.02613.289-0.008-0.0080.0000.0000.0000.000
147A818VAL 00.0090.02114.7950.0250.0250.0000.0000.0000.000
148A819ASP -1-0.730-0.79417.808-0.037-0.0370.0000.0000.0000.000
149A820GLY 00.0280.04818.553-0.020-0.0200.0000.0000.0000.000
150A821LEU 00.0190.00814.489-0.048-0.0480.0000.0000.0000.000
151A822LYS 10.7850.88718.0770.0220.0220.0000.0000.0000.000
152A823ASN 0-0.067-0.01620.246-0.042-0.0420.0000.0000.0000.000
153A824GLN 00.0440.02518.6700.0150.0150.0000.0000.0000.000
154A825LYS 10.8720.94021.611-0.165-0.1650.0000.0000.0000.000
155A826PHE 00.0360.02022.6470.0290.0290.0000.0000.0000.000
156A827PHE 00.0260.01415.0490.0350.0350.0000.0000.0000.000
157A828ASP -1-0.716-0.80420.3790.4810.4810.0000.0000.0000.000
158A829GLU -1-0.698-0.79222.8140.4720.4720.0000.0000.0000.000
159A830LEU 0-0.0260.01218.7640.0360.0360.0000.0000.0000.000
160A831ARG 10.8300.88616.988-0.896-0.8960.0000.0000.0000.000
161A832MET 0-0.0270.01920.3520.0530.0530.0000.0000.0000.000
162A833ASN 00.0120.02023.7630.0040.0040.0000.0000.0000.000
163A834TYR 00.035-0.00718.9350.0590.0590.0000.0000.0000.000
164A835ILE 0-0.0110.00621.1900.0830.0830.0000.0000.0000.000
165A836LYS 10.7790.89522.949-0.652-0.6520.0000.0000.0000.000
166A837GLU -1-0.704-0.78822.6600.7170.7170.0000.0000.0000.000
167A838LEU 00.0530.02119.2170.0280.0280.0000.0000.0000.000
168A839ASP -1-0.734-0.81422.6560.7630.7630.0000.0000.0000.000
169A840ARG 10.8190.91126.142-0.662-0.6620.0000.0000.0000.000
170A841ILE 00.0120.01320.816-0.027-0.0270.0000.0000.0000.000
171A842ILE 0-0.0220.01022.7830.0060.0060.0000.0000.0000.000
172A843ALA 00.0330.01325.947-0.029-0.0290.0000.0000.0000.000
173A844CYS 0-0.0700.00226.848-0.051-0.0510.0000.0000.0000.000
174A845LYS 10.8230.89125.352-0.859-0.8590.0000.0000.0000.000
175A846ARG 10.7900.90424.332-0.976-0.9760.0000.0000.0000.000
176A847LYS 10.8660.94931.047-0.507-0.5070.0000.0000.0000.000
177A848ASN 00.0130.01733.556-0.035-0.0350.0000.0000.0000.000
178A849PRO 00.0120.03833.8590.0060.0060.0000.0000.0000.000
179A850THR 00.0470.00232.5890.0340.0340.0000.0000.0000.000
180A851SER 0-0.0110.01030.5660.0510.0510.0000.0000.0000.000
181A852CYS 0-0.012-0.00428.3150.0610.0610.0000.0000.0000.000
182A853SER 00.0410.01527.1630.0570.0570.0000.0000.0000.000
183A854ARG 10.8240.91426.449-0.682-0.6820.0000.0000.0000.000
184A855ARG 10.7310.85221.149-1.190-1.1900.0000.0000.0000.000
185A856PHE 00.0610.02922.7030.1070.1070.0000.0000.0000.000
186A857TYR 0-0.0220.01222.1560.0560.0560.0000.0000.0000.000
187A858GLN 0-0.014-0.01321.0710.0950.0950.0000.0000.0000.000
188A859LEU 00.0280.00518.1290.1240.1240.0000.0000.0000.000
189A860THR 00.022-0.00717.1360.1280.1280.0000.0000.0000.000
190A861LYS 10.7200.88117.858-0.873-0.8730.0000.0000.0000.000
191A862LEU 00.0400.03013.6170.0410.0410.0000.0000.0000.000
192A863LEU 00.0260.02812.9860.2550.2550.0000.0000.0000.000
193A864ASP -1-0.700-0.83212.9461.2901.2900.0000.0000.0000.000
194A865SER 0-0.071-0.02212.7450.0140.0140.0000.0000.0000.000
195A866VAL 00.0410.0267.3060.1100.1100.0000.0000.0000.000
196A867GLN 00.0060.0249.0030.1570.1570.0000.0000.0000.000
197A868PRO 00.0080.00610.731-0.077-0.0770.0000.0000.0000.000
198A869ILE 00.0210.0145.820-0.202-0.2020.0000.0000.0000.000
199A870ALA 00.0310.0096.4900.1760.1760.0000.0000.0000.000
200A871ARG 10.8170.9177.227-0.569-0.5690.0000.0000.0000.000
201A872GLU -1-0.760-0.8399.3330.6410.6410.0000.0000.0000.000
202A873LEU 00.0090.0043.003-2.205-0.7520.130-0.403-1.1800.002
203A874HIS 00.0120.0133.305-3.376-1.1780.344-0.667-1.8740.002
204A875GLN 0-0.0110.0156.058-1.620-1.6200.0000.0000.0000.000
205A876PHE 00.0140.0103.167-1.036-0.4150.042-0.097-0.5660.000
206A877THR 00.028-0.0132.174-6.987-6.2996.787-2.222-5.252-0.012
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