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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: V2JG1

Calculation Name: 4OHA-A-MD59-10400ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: hydroxyflutamide

ligand 3-letter code: HFT

PDB ID: 4OHA

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 HFT=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12785022.080774
FMO2-HF: Nuclear repulsion 12545673.665642
FMO2-HF: Total energy -239348.415132
FMO2-MP2: Total energy -239986.931695


3D Structure
Snapshot
 
Ligand structure

HFT

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.
-92.799-56.86462.590-30.914-67.613-0.039


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


Summations of interaction energy for fragment #2032(B:2703:HFT )
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.
-92.799-56.86462.59-30.914-67.6130.039
Interaction energy analysis for fragmet #2032(B:2703:HFT )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : -0.004
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 10.7230.86326.742-0.575-0.5750.0000.0000.0000.000
2A673PHE 00.0950.03620.6430.0200.0200.0000.0000.0000.000
3A674LEU 00.0450.01820.3400.0480.0480.0000.0000.0000.000
4A675ASN 00.0140.03421.2300.0980.0980.0000.0000.0000.000
5A676VAL 0-0.0170.01420.856-0.003-0.0030.0000.0000.0000.000
6A677LEU 0-0.0010.00217.2110.0280.0280.0000.0000.0000.000
7A678GLU -1-0.680-0.77116.7641.0441.0440.0000.0000.0000.000
8A679ALA 0-0.0040.00817.7740.0430.0430.0000.0000.0000.000
9A680ILE 0-0.0050.01616.065-0.060-0.0600.0000.0000.0000.000
10A681GLU -1-0.728-0.79010.9282.6122.6120.0000.0000.0000.000
11A682PRO 00.0160.01710.131-0.168-0.1680.0000.0000.0000.000
12A683GLY 00.0280.03412.0960.2550.2550.0000.0000.0000.000
13A684VAL 0-0.025-0.00410.0350.4110.4110.0000.0000.0000.000
14A685VAL 0-0.0340.0016.967-0.516-0.5160.0000.0000.0000.000
15A686CYS 00.0140.0147.2480.5680.5680.0000.0000.0000.000
16A687ALA 0-0.009-0.0156.294-0.567-0.5670.0000.0000.0000.000
17A688GLY 00.0250.0277.822-0.612-0.6120.0000.0000.0000.000
18A689HIS 10.8260.9279.5811.7821.7820.0000.0000.0000.000
19A690ASP -1-0.701-0.80011.508-0.487-0.4870.0000.0000.0000.000
20A691ASN 0-0.023-0.02912.493-0.078-0.0780.0000.0000.0000.000
21A692ASN 0-0.0270.02716.2620.2140.2140.0000.0000.0000.000
22A693GLN 00.0400.05117.020-0.044-0.0440.0000.0000.0000.000
23A694PRO 0-0.0270.00717.703-0.015-0.0150.0000.0000.0000.000
24A695ASP -1-0.735-0.80013.424-0.687-0.6870.0000.0000.0000.000
25A696SER 00.0100.01213.3590.0070.0070.0000.0000.0000.000
26A697PHE 00.020-0.0077.339-0.279-0.2790.0000.0000.0000.000
27A698ALA 00.0250.0128.554-0.626-0.6260.0000.0000.0000.000
28A699ALA 00.0520.0328.761-0.764-0.7640.0000.0000.0000.000
29A700LEU 00.0010.0057.992-0.351-0.3510.0000.0000.0000.000
30A701LEU 00.0040.0173.007-1.297-0.7810.091-0.090-0.5160.000
31A702SER 00.0070.0063.859-3.969-3.7610.001-0.065-0.1440.000
32A703SER 00.0170.0035.919-0.380-0.3800.0000.0000.0000.000
33A704LEU 0-0.037-0.0052.291-4.552-0.9343.108-1.467-5.2590.015
34A705ASN 0-0.0120.0301.758-33.116-33.99616.499-7.152-8.467-0.064
35A706GLU -1-0.698-0.7723.192-2.426-2.5580.1000.534-0.5010.001
36A707LEU 0-0.017-0.0062.348-2.045-0.2292.058-0.761-3.1130.002
37A708GLY 00.0330.0082.852-1.1140.5160.361-0.808-1.184-0.005
38A709GLU -1-0.694-0.8283.270-0.182-0.1310.0750.186-0.3110.000
39A710ARG 10.8140.8736.7043.3703.3700.0000.0000.0000.000
40A711GLN 00.006-0.0132.130-2.014-0.4394.712-2.096-4.1920.003
41A712LEU 0-0.0060.0136.2101.1181.1180.0000.0000.0000.000
42A713VAL 00.0040.0048.6620.5360.5360.0000.0000.0000.000
43A714HIS 10.8160.8919.1890.1410.1410.0000.0000.0000.000
44A715VAL 00.0180.0167.7320.2740.2740.0000.0000.0000.000
45A716VAL 0-0.003-0.00210.7070.0700.0700.0000.0000.0000.000
46A717LYS 10.7530.88214.0550.2190.2190.0000.0000.0000.000
47A718TRP 00.0110.01012.2610.1000.1000.0000.0000.0000.000
48A719ALA 00.0200.00314.142-0.021-0.0210.0000.0000.0000.000
49A720LYS 10.8400.91815.7430.0520.0520.0000.0000.0000.000
50A721ALA 0-0.0140.01218.094-0.045-0.0450.0000.0000.0000.000
51A722LEU 00.0170.01315.3720.0290.0290.0000.0000.0000.000
52A723PRO 0-0.050-0.02419.489-0.092-0.0920.0000.0000.0000.000
53A724GLY 00.0580.03122.6920.0370.0370.0000.0000.0000.000
54A725PHE 0-0.0060.00917.784-0.022-0.0220.0000.0000.0000.000
55A726ARG 10.8250.89622.007-0.299-0.2990.0000.0000.0000.000
56A727ASN 0-0.0150.01724.735-0.008-0.0080.0000.0000.0000.000
57A728LEU 0-0.0020.02021.189-0.018-0.0180.0000.0000.0000.000
58A729HIS 10.9200.98025.272-0.050-0.0500.0000.0000.0000.000
59A730VAL 00.0330.01722.3250.0240.0240.0000.0000.0000.000
60A731ASP -1-0.743-0.85521.220-0.111-0.1110.0000.0000.0000.000
61A732ASP -1-0.750-0.83620.1440.1430.1430.0000.0000.0000.000
62A733GLN 00.0230.02919.6150.0550.0550.0000.0000.0000.000
63A734MET 0-0.041-0.01316.9210.0430.0430.0000.0000.0000.000
64A735ALA 00.0070.01715.478-0.011-0.0110.0000.0000.0000.000
65A736VAL 0-0.017-0.01015.0130.0660.0660.0000.0000.0000.000
66A737ILE 00.0220.02712.4710.2490.2490.0000.0000.0000.000
67A738GLN 0-0.002-0.00110.9410.3050.3050.0000.0000.0000.000
68A739TYR 0-0.007-0.01910.081-0.017-0.0170.0000.0000.0000.000
69A740SER 0-0.008-0.00410.8500.2870.2870.0000.0000.0000.000
70A741TRP 00.0240.0062.9810.5261.3070.111-0.113-0.7780.000
71A742MET 0-0.0050.0152.621-1.0051.1310.832-0.794-2.1730.010
72A743GLY 00.0320.0054.2081.9562.033-0.001-0.005-0.0720.000
73A744LEU 0-0.039-0.0156.4290.5580.5580.0000.0000.0000.000
74A745MET 0-0.0490.0142.443-6.669-3.5066.288-1.988-7.4630.018
75A746VAL 00.0210.0172.5711.5884.2412.984-1.692-3.9450.011
76A747PHE 00.005-0.0043.396-1.174-1.0430.0740.087-0.2930.002
77A748ALA 00.0200.0084.987-0.916-0.916-0.001-0.0050.0060.000
78A749MET 0-0.0350.0112.523-6.677-3.3213.251-2.016-4.5920.019
79A750GLY 00.0600.0284.627-2.241-2.0880.000-0.022-0.1310.000
80A751TRP 00.0140.0087.363-0.906-0.9060.0000.0000.0000.000
81A752ARG 10.8040.9122.791-14.476-12.9450.622-0.703-1.4490.007
82A753SER 0-0.008-0.0206.983-0.845-0.8450.0000.0000.0000.000
83A754PHE 0-0.0400.0129.697-0.586-0.5860.0000.0000.0000.000
84A755THR 0-0.002-0.01111.876-0.385-0.3850.0000.0000.0000.000
85A756ASN 0-0.0390.00910.5060.0470.0470.0000.0000.0000.000
86A757VAL 00.0210.02111.254-0.310-0.3100.0000.0000.0000.000
87A758ASN 00.0410.03114.101-0.002-0.0020.0000.0000.0000.000
88A759SER 00.021-0.01111.857-0.019-0.0190.0000.0000.0000.000
89A760ARG 10.7710.91212.891-0.853-0.8530.0000.0000.0000.000
90A761MET 0-0.009-0.00111.427-0.247-0.2470.0000.0000.0000.000
91A762LEU 0-0.0020.0065.4620.2080.2080.0000.0000.0000.000
92A763TYR 00.021-0.0106.766-0.682-0.6820.0000.0000.0000.000
93A764PHE 00.0010.0012.700-3.7201.1583.875-2.401-6.3540.020
94A765ALA 00.0430.0253.4201.2671.7490.0610.149-0.692-0.001
95A766PRO 00.0250.0256.136-0.340-0.3400.0000.0000.0000.000
96A767ASP -1-0.746-0.8249.370-0.722-0.7220.0000.0000.0000.000
97A768LEU 0-0.040-0.0215.374-0.655-0.6550.0000.0000.0000.000
98A769VAL 00.0510.0336.9281.0091.0090.0000.0000.0000.000
99A770PHE 0-0.012-0.0217.581-0.554-0.5540.0000.0000.0000.000
100A771ASN 00.0560.03610.2530.2740.2740.0000.0000.0000.000
101A772GLU -1-0.706-0.83812.4430.8840.8840.0000.0000.0000.000
102A773TYR 0-0.032-0.00813.978-0.115-0.1150.0000.0000.0000.000
103A774ARG 10.8260.89611.317-0.032-0.0320.0000.0000.0000.000
104A775MET 0-0.0280.0229.234-0.275-0.2750.0000.0000.0000.000
105A776HIS 10.8460.93010.7010.0560.0560.0000.0000.0000.000
106A777LYS 10.8020.91712.1150.5770.5770.0000.0000.0000.000
107A778SER 00.008-0.0266.562-0.205-0.2050.0000.0000.0000.000
108A779ARG 10.8010.8897.1671.2221.2220.0000.0000.0000.000
109A780MET 00.0050.0203.424-1.664-0.7500.045-0.227-0.7320.001
110A781TYR 00.0230.0208.0210.6960.6960.0000.0000.0000.000
111A782SER 00.018-0.00310.6830.1530.1530.0000.0000.0000.000
112A783GLN 00.0290.0116.018-0.090-0.0900.0000.0000.0000.000
113A784CYS 0-0.021-0.0176.7300.6830.6830.0000.0000.0000.000
114A785VAL 00.0380.0237.6470.2350.2350.0000.0000.0000.000
115A786ARG 10.7860.8829.166-1.677-1.6770.0000.0000.0000.000
116A787MET 0-0.0070.0103.308-0.7940.7810.568-0.780-1.3630.008
117A788ARG 10.8070.8867.519-1.391-1.3910.0000.0000.0000.000
118A789HIS 10.7950.90310.008-1.835-1.8350.0000.0000.0000.000
119A790LEU 00.0140.0007.313-0.122-0.1220.0000.0000.0000.000
120A791SER 0-0.004-0.0299.0600.0060.0060.0000.0000.0000.000
121A792GLN 00.0370.02710.692-0.408-0.4080.0000.0000.0000.000
122A793GLU -1-0.700-0.78813.7761.2591.2590.0000.0000.0000.000
123A794PHE 0-0.0030.0089.736-0.206-0.2060.0000.0000.0000.000
124A795GLY 00.0230.03615.221-0.163-0.1630.0000.0000.0000.000
125A796TRP 0-0.038-0.01416.751-0.094-0.0940.0000.0000.0000.000
126A797LEU 0-0.037-0.01117.531-0.141-0.1410.0000.0000.0000.000
127A798GLN 00.0080.04320.176-0.079-0.0790.0000.0000.0000.000
128A799ILE 0-0.0110.02415.762-0.073-0.0730.0000.0000.0000.000
129A800THR 00.0380.02118.3960.0790.0790.0000.0000.0000.000
130A801PRO 00.0170.00816.2800.1460.1460.0000.0000.0000.000
131A802GLN 00.0050.01216.7910.1140.1140.0000.0000.0000.000
132A803GLU -1-0.681-0.81318.6431.2221.2220.0000.0000.0000.000
133A804PHE 00.0180.0099.3440.0300.0300.0000.0000.0000.000
134A805LEU 0-0.021-0.00213.9080.1530.1530.0000.0000.0000.000
135A806CYS 0-0.009-0.00115.296-0.045-0.0450.0000.0000.0000.000
136A807MET 0-0.042-0.00914.465-0.057-0.0570.0000.0000.0000.000
137A808LYS 10.7920.8808.592-2.712-2.7120.0000.0000.0000.000
138A809ALA 00.006-0.00212.330-0.005-0.0050.0000.0000.0000.000
139A810LEU 00.0010.00814.999-0.116-0.1160.0000.0000.0000.000
140A811LEU 0-0.0150.0059.331-0.090-0.0900.0000.0000.0000.000
141A812LEU 0-0.0100.01512.8850.0200.0200.0000.0000.0000.000
142A813PHE 00.0100.00514.019-0.200-0.2000.0000.0000.0000.000
143A814SER 00.0040.01114.091-0.085-0.0850.0000.0000.0000.000
144A815ILE 0-0.015-0.00112.4760.0670.0670.0000.0000.0000.000
145A816ILE 00.0090.02715.884-0.059-0.0590.0000.0000.0000.000
146A817PRO 00.0480.02418.7560.0100.0100.0000.0000.0000.000
147A818VAL 00.0050.01920.1000.0230.0230.0000.0000.0000.000
148A819ASP -1-0.775-0.79022.9730.0380.0380.0000.0000.0000.000
149A820GLY 00.0480.05823.892-0.023-0.0230.0000.0000.0000.000
150A821LEU 0-0.025-0.00920.366-0.046-0.0460.0000.0000.0000.000
151A822LYS 10.8090.89623.8800.0750.0750.0000.0000.0000.000
152A823ASN 0-0.0080.01026.256-0.028-0.0280.0000.0000.0000.000
153A824GLN 00.0250.00423.4910.0100.0100.0000.0000.0000.000
154A825LYS 10.8580.92326.628-0.167-0.1670.0000.0000.0000.000
155A826PHE 00.0150.01927.4920.0300.0300.0000.0000.0000.000
156A827PHE 00.0240.01818.9610.0350.0350.0000.0000.0000.000
157A828ASP -1-0.723-0.81623.7980.4900.4900.0000.0000.0000.000
158A829GLU -1-0.675-0.76625.7620.4460.4460.0000.0000.0000.000
159A830LEU 0-0.0290.00821.5910.0290.0290.0000.0000.0000.000
160A831ARG 10.8160.87318.154-0.891-0.8910.0000.0000.0000.000
161A832MET 0-0.061-0.00122.2920.0560.0560.0000.0000.0000.000
162A833ASN 00.0380.03525.227-0.005-0.0050.0000.0000.0000.000
163A834TYR 00.0450.00618.7840.0070.0070.0000.0000.0000.000
164A835ILE 0-0.0290.00621.6020.0900.0900.0000.0000.0000.000
165A836LYS 10.7810.88823.133-0.477-0.4770.0000.0000.0000.000
166A837GLU -1-0.725-0.79823.0780.6370.6370.0000.0000.0000.000
167A838LEU 00.0240.01819.3730.0210.0210.0000.0000.0000.000
168A839ASP -1-0.719-0.81022.7950.7280.7280.0000.0000.0000.000
169A840ARG 10.8400.92426.264-0.606-0.6060.0000.0000.0000.000
170A841ILE 0-0.003-0.00521.889-0.028-0.0280.0000.0000.0000.000
171A842ILE 0-0.045-0.01323.0170.0010.0010.0000.0000.0000.000
172A843ALA 00.0380.01126.016-0.024-0.0240.0000.0000.0000.000
173A844CYS 0-0.0720.01527.081-0.049-0.0490.0000.0000.0000.000
174A845LYS 10.8170.90425.570-0.741-0.7410.0000.0000.0000.000
175A846ARG 10.7860.88723.564-0.939-0.9390.0000.0000.0000.000
176A847LYS 10.8480.92430.803-0.455-0.4550.0000.0000.0000.000
177A848ASN 00.0070.01233.477-0.028-0.0280.0000.0000.0000.000
178A849PRO 00.0090.03434.240-0.001-0.0010.0000.0000.0000.000
179A850THR 00.0420.01032.3150.0240.0240.0000.0000.0000.000
180A851SER 0-0.0210.01230.9560.0300.0300.0000.0000.0000.000
181A852CYS 0-0.0050.02228.6080.0600.0600.0000.0000.0000.000
182A853SER 0-0.001-0.01227.3560.0580.0580.0000.0000.0000.000
183A854ARG 10.8500.90626.998-0.667-0.6670.0000.0000.0000.000
184A855ARG 10.7310.86121.177-1.074-1.0740.0000.0000.0000.000
185A856PHE 00.0710.03722.8220.0900.0900.0000.0000.0000.000
186A857TYR 0-0.046-0.01122.3520.0600.0600.0000.0000.0000.000
187A858GLN 0-0.004-0.00821.0950.0860.0860.0000.0000.0000.000
188A859LEU 00.0360.00718.3050.1330.1330.0000.0000.0000.000
189A860THR 00.0310.00717.3700.1370.1370.0000.0000.0000.000
190A861LYS 10.7890.90117.785-0.908-0.9080.0000.0000.0000.000
191A862LEU 00.0350.02513.4220.0710.0710.0000.0000.0000.000
192A863LEU 00.0260.03013.2800.2740.2740.0000.0000.0000.000
193A864ASP -1-0.693-0.82013.2341.3491.3490.0000.0000.0000.000
194A865SER 0-0.092-0.04112.8390.0980.0980.0000.0000.0000.000
195A866VAL 00.0530.0327.5650.1320.1320.0000.0000.0000.000
196A867GLN 00.0190.0268.9970.4220.4220.0000.0000.0000.000
197A868PRO 0-0.0070.00511.1880.0400.0400.0000.0000.0000.000
198A869ILE 0-0.0190.0045.814-0.057-0.0570.0000.0000.0000.000
199A870ALA 00.0220.0096.8490.6030.6030.0000.0000.0000.000
200A871ARG 10.8240.9197.841-0.902-0.9020.0000.0000.0000.000
201A872GLU -1-0.698-0.7879.3071.0921.0920.0000.0000.0000.000
202A873LEU 00.0170.0162.883-2.123-0.5520.264-0.519-1.3160.003
203A874HIS 00.0240.0124.809-0.686-0.476-0.001-0.007-0.2020.000
204A875GLN 00.0040.0146.710-0.916-0.9160.0000.0000.0000.000
205A876PHE 0-0.0050.0132.678-1.279-0.4420.283-0.158-0.9630.000
206A877THR 0-0.039-0.0492.278-1.660-2.2353.378-0.617-2.185-0.001
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