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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: MMJJZ

Calculation Name: 4OHA-A-MD59-10500ps

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 -12787201.969762
FMO2-HF: Nuclear repulsion 12547928.861232
FMO2-HF: Total energy -239273.10853
FMO2-MP2: Total energy -239911.452285


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.
-96.567-55.32752.136-28.384-64.994-0.014


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.
-96.567-55.32752.136-28.384-64.9940.014
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 : 0.014 / q_NPA : -0.005
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 00.019-0.01726.770-0.012-0.0120.0000.0000.0000.000
2A673PHE 0-0.030-0.00820.4030.0330.0330.0000.0000.0000.000
3A674LEU 00.019-0.00420.3370.0620.0620.0000.0000.0000.000
4A675ASN 00.0070.02321.3490.0950.0950.0000.0000.0000.000
5A676VAL 0-0.0040.02420.7400.0020.0020.0000.0000.0000.000
6A677LEU 00.0020.00317.1080.0290.0290.0000.0000.0000.000
7A678GLU -1-0.676-0.75416.8060.9090.9090.0000.0000.0000.000
8A679ALA 00.0260.01717.8140.0420.0420.0000.0000.0000.000
9A680ILE 0-0.0010.02816.000-0.066-0.0660.0000.0000.0000.000
10A681GLU -1-0.749-0.78911.0512.4462.4460.0000.0000.0000.000
11A682PRO 00.0090.02610.144-0.150-0.1500.0000.0000.0000.000
12A683GLY 00.0520.04111.6420.3540.3540.0000.0000.0000.000
13A684VAL 0-0.0450.0029.9120.2970.2970.0000.0000.0000.000
14A685VAL 0-0.0210.0096.580-0.527-0.5270.0000.0000.0000.000
15A686CYS 0-0.037-0.0217.3350.6460.6460.0000.0000.0000.000
16A687ALA 00.012-0.0026.322-0.784-0.7840.0000.0000.0000.000
17A688GLY 00.0220.0287.550-0.677-0.6770.0000.0000.0000.000
18A689HIS 10.8270.9189.4352.8432.8430.0000.0000.0000.000
19A690ASP -1-0.731-0.81111.387-0.756-0.7560.0000.0000.0000.000
20A691ASN 0-0.040-0.03712.287-0.073-0.0730.0000.0000.0000.000
21A692ASN 0-0.0320.02315.9670.2820.2820.0000.0000.0000.000
22A693GLN 00.0840.07617.497-0.074-0.0740.0000.0000.0000.000
23A694PRO 0-0.0090.01917.689-0.065-0.0650.0000.0000.0000.000
24A695ASP -1-0.759-0.81613.507-1.105-1.1050.0000.0000.0000.000
25A696SER 0-0.0030.00913.1510.1420.1420.0000.0000.0000.000
26A697PHE 00.0320.0157.283-0.453-0.4530.0000.0000.0000.000
27A698ALA 00.0550.0278.729-0.707-0.7070.0000.0000.0000.000
28A699ALA 00.0510.0459.321-0.846-0.8460.0000.0000.0000.000
29A700LEU 0-0.057-0.0238.188-0.503-0.5030.0000.0000.0000.000
30A701LEU 00.0070.0173.070-2.075-1.5810.068-0.079-0.4830.000
31A702SER 00.0210.0284.476-3.871-3.736-0.001-0.014-0.1200.000
32A703SER 00.0130.0006.617-0.447-0.4470.0000.0000.0000.000
33A704LEU 0-0.0240.0032.493-4.214-0.8622.167-1.073-4.4460.006
34A705ASN 0-0.0290.0111.910-33.109-29.8299.639-5.866-7.053-0.076
35A706GLU -1-0.714-0.7923.812-3.332-3.0970.0040.033-0.2720.000
36A707LEU 0-0.029-0.0142.461-1.5120.3801.266-0.623-2.5350.001
37A708GLY 00.0220.0063.099-1.0450.5060.265-0.710-1.106-0.005
38A709GLU -1-0.721-0.8473.4220.5590.7130.0500.069-0.2740.000
39A710ARG 10.7950.8776.6874.7774.7770.0000.0000.0000.000
40A711GLN 00.018-0.0032.128-1.3510.0244.765-1.972-4.1680.000
41A712LEU 0-0.0070.0106.3581.4051.4050.0000.0000.0000.000
42A713VAL 00.0400.0248.8310.6650.6650.0000.0000.0000.000
43A714HIS 10.8660.9279.1990.5910.5910.0000.0000.0000.000
44A715VAL 00.0070.0027.7040.3550.3550.0000.0000.0000.000
45A716VAL 00.0070.00610.6900.1300.1300.0000.0000.0000.000
46A717LYS 10.8360.91714.2260.6360.6360.0000.0000.0000.000
47A718TRP 0-0.0200.00212.1300.1460.1460.0000.0000.0000.000
48A719ALA 00.0320.00614.0730.0230.0230.0000.0000.0000.000
49A720LYS 10.8430.91515.6010.1830.1830.0000.0000.0000.000
50A721ALA 0-0.0280.00917.901-0.034-0.0340.0000.0000.0000.000
51A722LEU 00.0190.02515.2270.0260.0260.0000.0000.0000.000
52A723PRO 0-0.0160.00019.423-0.086-0.0860.0000.0000.0000.000
53A724GLY 00.0420.02222.5480.0570.0570.0000.0000.0000.000
54A725PHE 00.0050.00817.689-0.017-0.0170.0000.0000.0000.000
55A726ARG 10.8350.88321.964-0.235-0.2350.0000.0000.0000.000
56A727ASN 0-0.0170.00124.546-0.012-0.0120.0000.0000.0000.000
57A728LEU 00.0050.03021.036-0.014-0.0140.0000.0000.0000.000
58A729HIS 10.8870.95925.165-0.074-0.0740.0000.0000.0000.000
59A730VAL 00.0600.02922.8050.0260.0260.0000.0000.0000.000
60A731ASP -1-0.729-0.84021.386-0.103-0.1030.0000.0000.0000.000
61A732ASP -1-0.754-0.84620.2240.1860.1860.0000.0000.0000.000
62A733GLN 00.0070.02419.4870.0430.0430.0000.0000.0000.000
63A734MET 0-0.0410.00717.1650.0030.0030.0000.0000.0000.000
64A735ALA 00.0460.02415.489-0.025-0.0250.0000.0000.0000.000
65A736VAL 0-0.020-0.00914.9670.0770.0770.0000.0000.0000.000
66A737ILE 00.0270.02912.2900.2620.2620.0000.0000.0000.000
67A738GLN 0-0.0060.00810.9510.2950.2950.0000.0000.0000.000
68A739TYR 0-0.003-0.00910.071-0.017-0.0170.0000.0000.0000.000
69A740SER 0-0.009-0.00710.5930.3230.3230.0000.0000.0000.000
70A741TRP 00.0290.0132.9070.3251.0900.146-0.127-0.7840.000
71A742MET 00.0140.0192.583-1.4231.2201.357-1.085-2.9160.013
72A743GLY 00.018-0.0014.0062.1432.2560.000-0.011-0.1020.000
73A744LEU 0-0.028-0.0176.4410.5090.5090.0000.0000.0000.000
74A745MET 0-0.0520.0202.425-6.258-2.5414.690-1.922-6.4850.019
75A746VAL 00.0130.0052.6950.8954.3002.077-1.768-3.7130.010
76A747PHE 0-0.007-0.0073.431-1.083-0.9280.0670.070-0.2920.002
77A748ALA 00.0240.0144.841-0.963-0.943-0.001-0.006-0.0130.000
78A749MET 0-0.0250.0142.493-7.247-3.4593.321-2.243-4.8660.020
79A750GLY 00.0570.0284.574-2.407-2.2280.000-0.029-0.1490.000
80A751TRP 00.0300.0177.191-0.974-0.9740.0000.0000.0000.000
81A752ARG 10.8100.9092.843-14.442-12.6810.501-0.790-1.4720.008
82A753SER 0-0.014-0.0256.992-0.885-0.8850.0000.0000.0000.000
83A754PHE 0-0.0480.0109.559-0.624-0.6240.0000.0000.0000.000
84A755THR 00.014-0.00711.804-0.398-0.3980.0000.0000.0000.000
85A756ASN 00.0030.03110.7310.0200.0200.0000.0000.0000.000
86A757VAL 00.0220.02111.224-0.271-0.2710.0000.0000.0000.000
87A758ASN 00.0660.06214.0680.0380.0380.0000.0000.0000.000
88A759SER 00.0170.00111.750-0.012-0.0120.0000.0000.0000.000
89A760ARG 10.7720.92512.710-0.699-0.6990.0000.0000.0000.000
90A761MET 0-0.047-0.01811.543-0.263-0.2630.0000.0000.0000.000
91A762LEU 0-0.0030.0015.8350.1950.1950.0000.0000.0000.000
92A763TYR 00.030-0.0016.692-0.778-0.7780.0000.0000.0000.000
93A764PHE 00.0080.0002.548-4.1200.4305.230-2.595-7.1850.020
94A765ALA 00.0340.0283.3251.0731.2650.0910.524-0.807-0.001
95A766PRO 00.0200.0306.056-0.184-0.1840.0000.0000.0000.000
96A767ASP -1-0.741-0.8319.242-1.656-1.6560.0000.0000.0000.000
97A768LEU 0-0.031-0.0185.170-0.778-0.7780.0000.0000.0000.000
98A769VAL 00.0670.0416.8271.0451.0450.0000.0000.0000.000
99A770PHE 00.005-0.0107.706-0.631-0.6310.0000.0000.0000.000
100A771ASN 00.0540.03610.0750.3410.3410.0000.0000.0000.000
101A772GLU -1-0.715-0.83212.6300.8290.8290.0000.0000.0000.000
102A773TYR 0-0.024-0.00114.338-0.059-0.0590.0000.0000.0000.000
103A774ARG 10.7820.87811.3600.5560.5560.0000.0000.0000.000
104A775MET 0-0.0180.0149.228-0.206-0.2060.0000.0000.0000.000
105A776HIS 10.8320.92210.5460.0640.0640.0000.0000.0000.000
106A777LYS 10.7750.88411.8440.6380.6380.0000.0000.0000.000
107A778SER 00.020-0.0156.438-0.175-0.1750.0000.0000.0000.000
108A779ARG 10.7810.8767.0241.0711.0710.0000.0000.0000.000
109A780MET 00.0090.0262.707-1.883-0.7200.466-0.394-1.2350.003
110A781TYR 00.0100.0127.6790.7080.7080.0000.0000.0000.000
111A782SER 00.0160.00010.5260.2120.2120.0000.0000.0000.000
112A783GLN 00.0760.0326.220-0.233-0.2330.0000.0000.0000.000
113A784CYS 0-0.026-0.0166.5820.6040.6040.0000.0000.0000.000
114A785VAL 00.0230.0157.5130.1590.1590.0000.0000.0000.000
115A786ARG 10.7570.8808.941-1.914-1.9140.0000.0000.0000.000
116A787MET 0-0.0060.0093.088-1.1340.5850.818-0.949-1.5880.010
117A788ARG 10.8330.9027.395-1.380-1.3800.0000.0000.0000.000
118A789HIS 10.7790.89310.007-1.891-1.8910.0000.0000.0000.000
119A790LEU 00.008-0.0087.434-0.147-0.1470.0000.0000.0000.000
120A791SER 00.015-0.0218.9260.0380.0380.0000.0000.0000.000
121A792GLN 00.0160.02710.540-0.422-0.4220.0000.0000.0000.000
122A793GLU -1-0.680-0.78413.7511.2521.2520.0000.0000.0000.000
123A794PHE 0-0.0170.0089.391-0.222-0.2220.0000.0000.0000.000
124A795GLY 00.0120.02314.952-0.174-0.1740.0000.0000.0000.000
125A796TRP 0-0.023-0.01016.568-0.091-0.0910.0000.0000.0000.000
126A797LEU 0-0.0240.00416.963-0.132-0.1320.0000.0000.0000.000
127A798GLN 0-0.0040.02719.714-0.090-0.0900.0000.0000.0000.000
128A799ILE 0-0.0280.00615.677-0.080-0.0800.0000.0000.0000.000
129A800THR 00.0340.00917.9620.0440.0440.0000.0000.0000.000
130A801PRO 00.0280.00016.2920.1200.1200.0000.0000.0000.000
131A802GLN 00.0160.01016.5630.1600.1600.0000.0000.0000.000
132A803GLU -1-0.700-0.80318.5961.1811.1810.0000.0000.0000.000
133A804PHE 00.0210.0119.3870.0470.0470.0000.0000.0000.000
134A805LEU 0-0.0140.00313.7570.1650.1650.0000.0000.0000.000
135A806CYS 0-0.0070.00115.177-0.030-0.0300.0000.0000.0000.000
136A807MET 0-0.049-0.01414.466-0.064-0.0640.0000.0000.0000.000
137A808LYS 10.8120.8738.572-2.621-2.6210.0000.0000.0000.000
138A809ALA 00.0070.00112.2960.0010.0010.0000.0000.0000.000
139A810LEU 00.0020.00214.899-0.107-0.1070.0000.0000.0000.000
140A811LEU 0-0.0110.0119.107-0.080-0.0800.0000.0000.0000.000
141A812LEU 00.0100.02112.802-0.004-0.0040.0000.0000.0000.000
142A813PHE 0-0.0110.00613.883-0.204-0.2040.0000.0000.0000.000
143A814SER 00.0060.00213.891-0.075-0.0750.0000.0000.0000.000
144A815ILE 0-0.041-0.01312.4520.0570.0570.0000.0000.0000.000
145A816ILE 00.0270.03315.725-0.072-0.0720.0000.0000.0000.000
146A817PRO 00.0250.02818.7510.0230.0230.0000.0000.0000.000
147A818VAL 00.0080.01420.4240.0090.0090.0000.0000.0000.000
148A819ASP -1-0.754-0.78523.3410.1240.1240.0000.0000.0000.000
149A820GLY 00.0300.03523.982-0.033-0.0330.0000.0000.0000.000
150A821LEU 0-0.0090.00620.156-0.042-0.0420.0000.0000.0000.000
151A822LYS 10.8200.90924.0350.0230.0230.0000.0000.0000.000
152A823ASN 0-0.0320.00626.405-0.029-0.0290.0000.0000.0000.000
153A824GLN 00.0390.01323.1730.0050.0050.0000.0000.0000.000
154A825LYS 10.8720.93026.533-0.183-0.1830.0000.0000.0000.000
155A826PHE 00.0150.01827.2900.0300.0300.0000.0000.0000.000
156A827PHE 00.0490.01818.8000.0340.0340.0000.0000.0000.000
157A828ASP -1-0.731-0.82323.6820.5240.5240.0000.0000.0000.000
158A829GLU -1-0.721-0.77625.6440.4360.4360.0000.0000.0000.000
159A830LEU 0-0.0140.01221.8520.0300.0300.0000.0000.0000.000
160A831ARG 10.8100.86818.111-0.921-0.9210.0000.0000.0000.000
161A832MET 0-0.0230.01022.1970.0520.0520.0000.0000.0000.000
162A833ASN 0-0.009-0.00425.143-0.011-0.0110.0000.0000.0000.000
163A834TYR 00.020-0.00618.9700.0590.0590.0000.0000.0000.000
164A835ILE 00.0020.01321.6200.0860.0860.0000.0000.0000.000
165A836LYS 10.8080.90723.131-0.469-0.4690.0000.0000.0000.000
166A837GLU -1-0.701-0.78522.9060.5920.5920.0000.0000.0000.000
167A838LEU 00.0250.01519.2250.0050.0050.0000.0000.0000.000
168A839ASP -1-0.693-0.80022.8910.7130.7130.0000.0000.0000.000
169A840ARG 10.7780.91326.310-0.586-0.5860.0000.0000.0000.000
170A841ILE 00.0190.00821.902-0.031-0.0310.0000.0000.0000.000
171A842ILE 0-0.0260.00122.9300.0030.0030.0000.0000.0000.000
172A843ALA 00.0270.00526.018-0.024-0.0240.0000.0000.0000.000
173A844CYS 0-0.0540.00727.194-0.030-0.0300.0000.0000.0000.000
174A845LYS 10.8190.90225.478-0.720-0.7200.0000.0000.0000.000
175A846ARG 10.8130.91023.614-0.901-0.9010.0000.0000.0000.000
176A847LYS 10.8640.93630.907-0.440-0.4400.0000.0000.0000.000
177A848ASN 0-0.022-0.01033.262-0.016-0.0160.0000.0000.0000.000
178A849PRO 00.0490.07634.0780.0050.0050.0000.0000.0000.000
179A850THR 00.0480.00732.3010.0230.0230.0000.0000.0000.000
180A851SER 0-0.0190.01031.0610.0370.0370.0000.0000.0000.000
181A852CYS 0-0.0060.01628.5970.0580.0580.0000.0000.0000.000
182A853SER 00.0290.01727.3680.0530.0530.0000.0000.0000.000
183A854ARG 10.8270.90026.966-0.657-0.6570.0000.0000.0000.000
184A855ARG 10.7520.87221.018-1.048-1.0480.0000.0000.0000.000
185A856PHE 00.0460.02022.9740.1020.1020.0000.0000.0000.000
186A857TYR 0-0.040-0.02422.3470.0730.0730.0000.0000.0000.000
187A858GLN 00.0130.00721.1040.0850.0850.0000.0000.0000.000
188A859LEU 00.0170.00818.3860.1490.1490.0000.0000.0000.000
189A860THR 00.0330.00917.3200.1400.1400.0000.0000.0000.000
190A861LYS 10.7360.89117.777-0.933-0.9330.0000.0000.0000.000
191A862LEU 00.0490.03513.4160.0910.0910.0000.0000.0000.000
192A863LEU 00.0340.03313.1370.2860.2860.0000.0000.0000.000
193A864ASP -1-0.693-0.82613.1411.4051.4050.0000.0000.0000.000
194A865SER 0-0.078-0.03813.0100.1130.1130.0000.0000.0000.000
195A866VAL 00.0370.0217.5970.2240.2240.0000.0000.0000.000
196A867GLN 00.0190.0349.0350.4730.4730.0000.0000.0000.000
197A868PRO 00.0040.00611.0490.0600.0600.0000.0000.0000.000
198A869ILE 0-0.0100.0065.665-0.050-0.0500.0000.0000.0000.000
199A870ALA 00.0540.0306.7430.4700.4700.0000.0000.0000.000
200A871ARG 10.8340.9287.742-1.058-1.0580.0000.0000.0000.000
201A872GLU -1-0.724-0.7969.1351.5301.5300.0000.0000.0000.000
202A873LEU 00.0010.0062.801-2.061-0.5340.335-0.534-1.3280.004
203A874HIS 00.0460.0194.502-0.384-0.201-0.001-0.014-0.1690.000
204A875GLN 00.0060.0236.800-0.632-0.6320.0000.0000.0000.000
205A876PHE 00.0130.0262.916-1.159-0.4120.142-0.131-0.7580.001
206A877THR 0-0.013-0.0342.224-0.677-2.0094.156-0.533-2.291-0.001
207A878PHE 00.0090.0144.126-1.179-1.0410.002-0.028-0.1120.000
208A879ASP -1-0.724-0.7917.941-0.509-0.5090.0000.0000.0000.000
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