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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: R1VK8

Calculation Name: 2AXA-A-MD59-11000ps

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 -12828561.533624
FMO2-HF: Nuclear repulsion 12588810.538043
FMO2-HF: Total energy -239750.99558
FMO2-MP2: Total energy -240390.694688


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.
-120.516-76.36087.849-39.650-92.356-0.056


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.
-120.516-76.3687.849-39.65-92.3560.056
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 : 0.056 / q_NPA : -0.012
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 00.016-0.01826.743-0.010-0.0100.0000.0000.0000.000
2A673PHE 0-0.007-0.00820.0820.0600.0600.0000.0000.0000.000
3A674LEU 0-0.039-0.01720.3860.0830.0830.0000.0000.0000.000
4A675ASN 00.0470.04121.0550.1220.1220.0000.0000.0000.000
5A676VAL 00.0040.02820.6360.0220.0220.0000.0000.0000.000
6A677LEU 0-0.016-0.00616.8850.0630.0630.0000.0000.0000.000
7A678GLU -1-0.671-0.78416.6741.2331.2330.0000.0000.0000.000
8A679ALA 00.0000.03218.0100.0490.0490.0000.0000.0000.000
9A680ILE 0-0.0380.00215.846-0.016-0.0160.0000.0000.0000.000
10A681GLU -1-0.689-0.77710.7173.1233.1230.0000.0000.0000.000
11A682PRO 0-0.0350.0049.826-0.190-0.1900.0000.0000.0000.000
12A683GLY 00.0990.06111.5930.3490.3490.0000.0000.0000.000
13A684VAL 0-0.043-0.0139.9280.4890.4890.0000.0000.0000.000
14A685VAL 0-0.0290.0117.000-0.570-0.5700.0000.0000.0000.000
15A686CYS 0-0.027-0.0127.5160.8710.8710.0000.0000.0000.000
16A687ALA 00.001-0.0086.287-0.566-0.5660.0000.0000.0000.000
17A688GLY 00.0190.0377.540-0.762-0.7620.0000.0000.0000.000
18A689HIS 10.8370.9259.3801.5111.5110.0000.0000.0000.000
19A690ASP -1-0.695-0.79411.321-0.391-0.3910.0000.0000.0000.000
20A691ASN 0-0.047-0.04412.360-0.071-0.0710.0000.0000.0000.000
21A692ASN 00.0360.05015.8950.1800.1800.0000.0000.0000.000
22A693GLN 00.0160.05216.6460.0840.0840.0000.0000.0000.000
23A694PRO 00.0070.01217.1590.0010.0010.0000.0000.0000.000
24A695ASP -1-0.770-0.82213.134-0.660-0.6600.0000.0000.0000.000
25A696SER 0-0.001-0.01112.895-0.005-0.0050.0000.0000.0000.000
26A697PHE 00.0240.0067.537-0.303-0.3030.0000.0000.0000.000
27A698ALA 00.0360.0158.302-0.723-0.7230.0000.0000.0000.000
28A699ALA 0-0.0060.0248.944-0.804-0.8040.0000.0000.0000.000
29A700LEU 0-0.042-0.0197.605-0.224-0.2240.0000.0000.0000.000
30A701LEU 00.0100.0022.847-1.403-0.8070.233-0.112-0.7170.000
31A702SER 0-0.0030.0104.114-3.643-3.5140.000-0.032-0.0970.000
32A703SER 00.0240.0136.1950.0460.0460.0000.0000.0000.000
33A704LEU 0-0.0060.0072.912-4.138-0.2061.203-1.140-3.9950.008
34A705ASN 00.0020.0051.685-33.265-35.20720.526-9.545-9.040-0.071
35A706GLU -1-0.699-0.7812.9800.036-1.1930.1421.628-0.5410.001
36A707LEU 0-0.014-0.0052.318-1.6180.4061.122-0.593-2.5530.000
37A708GLY 00.0300.0022.674-1.7050.3830.884-1.103-1.868-0.005
38A709GLU -1-0.727-0.8283.0780.5280.3280.1750.645-0.6210.000
39A710ARG 10.7590.8516.5112.6302.6300.0000.0000.0000.000
40A711GLN 0-0.008-0.0162.380-1.9240.6252.258-1.557-3.2510.005
41A712LEU 00.0050.0216.1640.7550.7550.0000.0000.0000.000
42A713VAL 0-0.0070.0068.0090.3570.3570.0000.0000.0000.000
43A714HIS 10.8400.9099.507-0.537-0.5370.0000.0000.0000.000
44A715VAL 00.0130.0117.4190.1850.1850.0000.0000.0000.000
45A716VAL 00.0320.0129.9550.0180.0180.0000.0000.0000.000
46A717LYS 10.7890.89611.937-0.061-0.0610.0000.0000.0000.000
47A718TRP 0-0.019-0.00411.1090.0560.0560.0000.0000.0000.000
48A719ALA 00.0290.00712.233-0.044-0.0440.0000.0000.0000.000
49A720LYS 10.8110.91514.292-0.305-0.3050.0000.0000.0000.000
50A721ALA 0-0.0060.00917.075-0.077-0.0770.0000.0000.0000.000
51A722LEU 0-0.0140.02115.1690.0060.0060.0000.0000.0000.000
52A723PRO 00.0030.00018.816-0.092-0.0920.0000.0000.0000.000
53A724GLY 00.0590.03521.2610.0400.0400.0000.0000.0000.000
54A725PHE 00.0230.01413.903-0.038-0.0380.0000.0000.0000.000
55A726ARG 10.8090.88019.324-0.368-0.3680.0000.0000.0000.000
56A727ASN 00.0210.02421.552-0.024-0.0240.0000.0000.0000.000
57A728LEU 00.0190.03016.485-0.030-0.0300.0000.0000.0000.000
58A729HIS 10.8570.94419.348-0.140-0.1400.0000.0000.0000.000
59A730VAL 0-0.010-0.00218.0480.0370.0370.0000.0000.0000.000
60A731ASP -1-0.703-0.82615.860-0.008-0.0080.0000.0000.0000.000
61A732ASP -1-0.733-0.82014.3350.2780.2780.0000.0000.0000.000
62A733GLN 0-0.0050.00413.5310.1080.1080.0000.0000.0000.000
63A734MET 0-0.0030.01711.3250.0530.0530.0000.0000.0000.000
64A735ALA 00.0370.0159.8070.0580.0580.0000.0000.0000.000
65A736VAL 00.0000.0038.7620.1740.1740.0000.0000.0000.000
66A737ILE 00.0180.0158.3930.2100.2100.0000.0000.0000.000
67A738GLN 00.0050.0155.5590.0140.0140.0000.0000.0000.000
68A739TYR 00.001-0.0264.0800.8020.9450.000-0.011-0.1310.000
69A740SER 0-0.0020.0025.9260.1710.1710.0000.0000.0000.000
70A741TRP 00.0140.0222.696-4.8490.2461.967-1.372-5.690-0.004
71A742MET 0-0.0150.0072.506-6.389-1.8095.924-2.369-8.1350.008
72A743GLY 00.0220.0023.1933.2823.2380.0870.277-0.3190.001
73A744LEU 0-0.020-0.0116.1321.0501.0500.0000.0000.0000.000
74A745MET 0-0.0640.0192.265-5.309-2.3188.506-2.532-8.9650.023
75A746VAL 00.0280.0072.6481.5364.8852.305-1.801-3.8520.010
76A747PHE 0-0.007-0.0123.297-0.580-0.6920.1000.331-0.3180.002
77A748ALA 0-0.0030.0024.910-0.831-0.822-0.001-0.007-0.0020.000
78A749MET 0-0.0320.0132.484-6.757-3.3173.259-2.093-4.6070.020
79A750GLY 00.0610.0284.579-2.462-2.2930.000-0.026-0.1430.000
80A751TRP 00.0250.0187.274-0.923-0.9230.0000.0000.0000.000
81A752ARG 10.8180.9082.781-18.574-16.3200.768-1.120-1.9020.013
82A753SER 00.008-0.0076.930-0.920-0.9200.0000.0000.0000.000
83A754PHE 0-0.0550.0029.644-0.727-0.7270.0000.0000.0000.000
84A755THR 00.0140.00111.893-0.344-0.3440.0000.0000.0000.000
85A756ASN 0-0.0260.02010.108-0.776-0.7760.0000.0000.0000.000
86A757VAL 00.0390.02311.361-0.368-0.3680.0000.0000.0000.000
87A758ASN 00.0300.03414.139-0.095-0.0950.0000.0000.0000.000
88A759SER 00.014-0.01611.740-0.061-0.0610.0000.0000.0000.000
89A760ARG 10.7840.90512.717-1.024-1.0240.0000.0000.0000.000
90A761MET 0-0.0360.00411.450-0.351-0.3510.0000.0000.0000.000
91A762LEU 00.0120.0155.6560.2340.2340.0000.0000.0000.000
92A763TYR 00.007-0.0186.820-0.818-0.8180.0000.0000.0000.000
93A764PHE 00.0110.0042.605-3.7900.7865.097-2.506-7.1680.017
94A765ALA 00.0560.0303.2892.0112.3350.1180.434-0.875-0.001
95A766PRO 00.0070.0195.988-0.488-0.4880.0000.0000.0000.000
96A767ASP -1-0.721-0.8239.235-0.257-0.2570.0000.0000.0000.000
97A768LEU 0-0.009-0.0064.920-0.756-0.7560.0000.0000.0000.000
98A769VAL 00.0190.0186.8181.1301.1300.0000.0000.0000.000
99A770PHE 00.026-0.0057.408-0.623-0.6230.0000.0000.0000.000
100A771ASN 00.0190.01310.1930.2600.2600.0000.0000.0000.000
101A772GLU -1-0.698-0.80312.6270.7960.7960.0000.0000.0000.000
102A773TYR 0-0.040-0.01114.526-0.131-0.1310.0000.0000.0000.000
103A774ARG 10.8280.91711.258-0.343-0.3430.0000.0000.0000.000
104A775MET 0-0.0310.0009.386-0.314-0.3140.0000.0000.0000.000
105A776HIS 10.8280.92911.0690.1680.1680.0000.0000.0000.000
106A777LYS 10.8040.92112.3170.7590.7590.0000.0000.0000.000
107A778SER 00.021-0.0156.720-0.256-0.2560.0000.0000.0000.000
108A779ARG 10.8120.8977.3081.6611.6610.0000.0000.0000.000
109A780MET 00.0190.0642.778-2.938-1.5410.399-0.529-1.2670.007
110A781TYR 00.0110.0048.2080.8240.8240.0000.0000.0000.000
111A782SER 00.017-0.01010.6960.2170.2170.0000.0000.0000.000
112A783GLN 00.0320.0096.0600.2210.2210.0000.0000.0000.000
113A784CYS 0-0.049-0.0276.7810.8390.8390.0000.0000.0000.000
114A785VAL 00.0640.0307.7080.3130.3130.0000.0000.0000.000
115A786ARG 10.8010.8979.013-1.450-1.4500.0000.0000.0000.000
116A787MET 0-0.0120.0083.178-0.9130.7740.716-0.896-1.5070.009
117A788ARG 10.8310.8907.396-1.408-1.4080.0000.0000.0000.000
118A789HIS 10.7950.90010.126-1.870-1.8700.0000.0000.0000.000
119A790LEU 00.0240.0097.522-0.103-0.1030.0000.0000.0000.000
120A791SER 0-0.003-0.0268.9640.0430.0430.0000.0000.0000.000
121A792GLN 00.0160.03010.628-0.440-0.4400.0000.0000.0000.000
122A793GLU -1-0.683-0.75513.8151.3921.3920.0000.0000.0000.000
123A794PHE 00.0070.0089.741-0.228-0.2280.0000.0000.0000.000
124A795GLY 00.0250.02515.176-0.159-0.1590.0000.0000.0000.000
125A796TRP 0-0.041-0.02416.867-0.100-0.1000.0000.0000.0000.000
126A797LEU 0-0.021-0.00417.277-0.142-0.1420.0000.0000.0000.000
127A798GLN 00.0060.01820.092-0.063-0.0630.0000.0000.0000.000
128A799ILE 0-0.0340.01115.575-0.069-0.0690.0000.0000.0000.000
129A800THR 00.0430.02517.9020.1390.1390.0000.0000.0000.000
130A801PRO 00.0240.00416.0460.1550.1550.0000.0000.0000.000
131A802GLN 00.0090.00716.5070.0960.0960.0000.0000.0000.000
132A803GLU -1-0.693-0.82218.3391.3041.3040.0000.0000.0000.000
133A804PHE 00.0040.0029.0940.0840.0840.0000.0000.0000.000
134A805LEU 0-0.0010.00613.6030.1540.1540.0000.0000.0000.000
135A806CYS 0-0.0250.03714.882-0.033-0.0330.0000.0000.0000.000
136A807MET 0-0.012-0.00214.240-0.045-0.0450.0000.0000.0000.000
137A808LYS 10.7750.8668.562-2.994-2.9940.0000.0000.0000.000
138A809ALA 00.0180.00712.229-0.018-0.0180.0000.0000.0000.000
139A810LEU 00.0260.00914.795-0.118-0.1180.0000.0000.0000.000
140A811LEU 0-0.0310.0088.931-0.098-0.0980.0000.0000.0000.000
141A812LEU 00.0080.02710.255-0.058-0.0580.0000.0000.0000.000
142A813PHE 00.0020.00911.648-0.185-0.1850.0000.0000.0000.000
143A814SER 0-0.002-0.00812.623-0.088-0.0880.0000.0000.0000.000
144A815ILE 0-0.041-0.0178.1070.0230.0230.0000.0000.0000.000
145A816ILE 00.0230.02811.995-0.027-0.0270.0000.0000.0000.000
146A817PRO 00.0300.02813.154-0.006-0.0060.0000.0000.0000.000
147A818VAL 00.0350.03714.7850.0200.0200.0000.0000.0000.000
148A819ASP -1-0.722-0.78017.850-0.001-0.0010.0000.0000.0000.000
149A820GLY 00.0320.04418.419-0.021-0.0210.0000.0000.0000.000
150A821LEU 0-0.028-0.00814.375-0.038-0.0380.0000.0000.0000.000
151A822LYS 10.7740.89218.105-0.028-0.0280.0000.0000.0000.000
152A823ASN 0-0.041-0.02320.293-0.037-0.0370.0000.0000.0000.000
153A824GLN 00.0430.03118.5380.0210.0210.0000.0000.0000.000
154A825LYS 10.8470.92721.437-0.176-0.1760.0000.0000.0000.000
155A826PHE 00.0280.02422.4150.0260.0260.0000.0000.0000.000
156A827PHE 00.0290.02314.8730.0390.0390.0000.0000.0000.000
157A828ASP -1-0.693-0.79220.1140.5070.5070.0000.0000.0000.000
158A829GLU -1-0.685-0.77122.4700.4820.4820.0000.0000.0000.000
159A830LEU 0-0.0030.02418.6770.0360.0360.0000.0000.0000.000
160A831ARG 10.8310.88216.933-0.911-0.9110.0000.0000.0000.000
161A832MET 0-0.0320.02120.2330.0480.0480.0000.0000.0000.000
162A833ASN 00.0540.03623.6100.0110.0110.0000.0000.0000.000
163A834TYR 00.033-0.00518.8590.0600.0600.0000.0000.0000.000
164A835ILE 0-0.0250.00121.1540.0730.0730.0000.0000.0000.000
165A836LYS 10.7600.88622.924-0.653-0.6530.0000.0000.0000.000
166A837GLU -1-0.688-0.79322.6690.7190.7190.0000.0000.0000.000
167A838LEU 00.011-0.00419.3020.0320.0320.0000.0000.0000.000
168A839ASP -1-0.746-0.82922.7530.7510.7510.0000.0000.0000.000
169A840ARG 10.8040.91626.245-0.652-0.6520.0000.0000.0000.000
170A841ILE 00.0140.00920.968-0.022-0.0220.0000.0000.0000.000
171A842ILE 0-0.038-0.00322.8620.0080.0080.0000.0000.0000.000
172A843ALA 00.0100.00225.849-0.027-0.0270.0000.0000.0000.000
173A844CYS 0-0.060-0.00826.915-0.050-0.0500.0000.0000.0000.000
174A845LYS 10.8330.91925.219-0.845-0.8450.0000.0000.0000.000
175A846ARG 10.8010.88624.460-0.959-0.9590.0000.0000.0000.000
176A847LYS 10.8700.94431.077-0.502-0.5020.0000.0000.0000.000
177A848ASN 0-0.0200.00233.634-0.032-0.0320.0000.0000.0000.000
178A849PRO 00.0360.04733.8090.0100.0100.0000.0000.0000.000
179A850THR 00.009-0.01532.6960.0370.0370.0000.0000.0000.000
180A851SER 00.0020.00130.6450.0490.0490.0000.0000.0000.000
181A852CYS 0-0.0210.00528.3370.0600.0600.0000.0000.0000.000
182A853SER 0-0.0010.00327.2100.0580.0580.0000.0000.0000.000
183A854ARG 10.8260.90726.579-0.674-0.6740.0000.0000.0000.000
184A855ARG 10.7620.86821.121-1.174-1.1740.0000.0000.0000.000
185A856PHE 00.0740.03422.6840.0990.0990.0000.0000.0000.000
186A857TYR 0-0.0330.01122.2910.0470.0470.0000.0000.0000.000
187A858GLN 0-0.028-0.02820.9490.0890.0890.0000.0000.0000.000
188A859LEU 00.0500.02318.1640.1310.1310.0000.0000.0000.000
189A860THR 00.014-0.00617.2060.1200.1200.0000.0000.0000.000
190A861LYS 10.7260.87317.797-0.859-0.8590.0000.0000.0000.000
191A862LEU 00.0350.02413.6310.0370.0370.0000.0000.0000.000
192A863LEU 00.0380.04013.0320.2350.2350.0000.0000.0000.000
193A864ASP -1-0.707-0.82712.9851.2691.2690.0000.0000.0000.000
194A865SER 0-0.091-0.03212.9190.0050.0050.0000.0000.0000.000
195A866VAL 00.0580.0357.3780.1150.1150.0000.0000.0000.000
196A867GLN 0-0.0030.0208.9180.2030.2030.0000.0000.0000.000
197A868PRO 00.0130.00710.820-0.064-0.0640.0000.0000.0000.000
198A869ILE 00.0350.0235.772-0.210-0.2100.0000.0000.0000.000
199A870ALA 00.0340.0106.4430.1380.1380.0000.0000.0000.000
200A871ARG 10.8040.9097.225-0.559-0.5590.0000.0000.0000.000
201A872GLU -1-0.767-0.8369.3150.5140.5140.0000.0000.0000.000
202A873LEU 00.0110.0052.899-2.317-0.7270.214-0.474-1.3310.003
203A874HIS 00.0020.0043.190-2.970-0.7590.515-0.686-2.0400.003
204A875GLN 00.0010.0095.922-1.663-1.6630.0000.0000.0000.000
205A876PHE 00.0000.0083.065-1.054-0.3950.057-0.100-0.6160.001
206A877THR 00.028-0.0122.070-7.176-6.0265.807-2.125-4.832-0.012
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