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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: 1J8LZ

Calculation Name: 4OHA-A-MD59-10300ps

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 -12776999.023446
FMO2-HF: Nuclear repulsion 12537650.875169
FMO2-HF: Total energy -239348.148277
FMO2-MP2: Total energy -239986.68286


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.
-93.365-54.02156.216-30.404-65.157-0.029


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.
-93.365-54.02156.216-30.404-65.1570.029
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 : 0.026 / q_NPA : -0.020
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 10.7050.86426.754-0.551-0.5510.0000.0000.0000.000
2A673PHE 00.0660.02020.6420.0250.0250.0000.0000.0000.000
3A674LEU 00.0520.01720.2520.0520.0520.0000.0000.0000.000
4A675ASN 0-0.0100.01821.4840.1000.1000.0000.0000.0000.000
5A676VAL 00.0180.01820.9830.0100.0100.0000.0000.0000.000
6A677LEU 0-0.002-0.00217.1190.0320.0320.0000.0000.0000.000
7A678GLU -1-0.675-0.74116.9651.0021.0020.0000.0000.0000.000
8A679ALA 00.0260.03317.9730.0550.0550.0000.0000.0000.000
9A680ILE 0-0.0170.01016.266-0.025-0.0250.0000.0000.0000.000
10A681GLU -1-0.700-0.77610.9262.5792.5790.0000.0000.0000.000
11A682PRO 0-0.0090.01710.077-0.168-0.1680.0000.0000.0000.000
12A683GLY 00.0200.03611.9960.2640.2640.0000.0000.0000.000
13A684VAL 0-0.0080.0039.9620.3850.3850.0000.0000.0000.000
14A685VAL 0-0.0360.0006.946-0.615-0.6150.0000.0000.0000.000
15A686CYS 0-0.036-0.0167.1120.7050.7050.0000.0000.0000.000
16A687ALA 00.010-0.0046.255-0.565-0.5650.0000.0000.0000.000
17A688GLY 00.0100.0157.718-0.712-0.7120.0000.0000.0000.000
18A689HIS 10.8320.9279.6351.5391.5390.0000.0000.0000.000
19A690ASP -1-0.746-0.81511.568-0.351-0.3510.0000.0000.0000.000
20A691ASN 0-0.031-0.02812.453-0.062-0.0620.0000.0000.0000.000
21A692ASN 00.0190.04516.1850.1720.1720.0000.0000.0000.000
22A693GLN 00.0600.06616.886-0.112-0.1120.0000.0000.0000.000
23A694PRO 00.0330.05017.7700.0130.0130.0000.0000.0000.000
24A695ASP -1-0.741-0.81513.272-0.435-0.4350.0000.0000.0000.000
25A696SER 00.0120.01813.3580.0380.0380.0000.0000.0000.000
26A697PHE 00.0400.0147.246-0.263-0.2630.0000.0000.0000.000
27A698ALA 00.0360.0148.477-0.602-0.6020.0000.0000.0000.000
28A699ALA 00.0200.0258.796-0.761-0.7610.0000.0000.0000.000
29A700LEU 0-0.055-0.0197.909-0.146-0.1460.0000.0000.0000.000
30A701LEU 00.0210.0172.861-1.107-0.5500.167-0.105-0.6190.000
31A702SER 00.0050.0173.811-3.840-3.6160.002-0.072-0.1540.000
32A703SER 00.0310.0075.838-0.620-0.6200.0000.0000.0000.000
33A704LEU 0-0.0270.0002.511-4.150-0.3371.678-1.296-4.1960.012
34A705ASN 0-0.0150.0401.696-34.989-38.21119.883-8.090-8.571-0.069
35A706GLU -1-0.681-0.7693.223-2.545-2.4950.0760.341-0.4670.001
36A707LEU 0-0.030-0.0102.202-2.148-0.1031.658-0.738-2.9650.002
37A708GLY 00.0340.0092.763-1.5540.2580.658-0.954-1.516-0.005
38A709GLU -1-0.708-0.8373.121-0.145-0.3740.1340.450-0.3560.000
39A710ARG 10.7780.8716.5553.3923.3920.0000.0000.0000.000
40A711GLN 00.041-0.0012.374-1.7280.8022.467-1.631-3.3650.003
41A712LEU 00.0030.0246.3091.0091.0090.0000.0000.0000.000
42A713VAL 0-0.0220.0018.7820.5580.5580.0000.0000.0000.000
43A714HIS 10.8640.9079.2510.0520.0520.0000.0000.0000.000
44A715VAL 00.0210.0207.7630.2580.2580.0000.0000.0000.000
45A716VAL 0-0.0080.00110.7930.0890.0890.0000.0000.0000.000
46A717LYS 10.8010.90014.0990.2940.2940.0000.0000.0000.000
47A718TRP 00.0210.01212.3650.1040.1040.0000.0000.0000.000
48A719ALA 00.009-0.00214.236-0.010-0.0100.0000.0000.0000.000
49A720LYS 10.8230.90315.7880.1700.1700.0000.0000.0000.000
50A721ALA 00.0050.02618.107-0.043-0.0430.0000.0000.0000.000
51A722LEU 00.0070.02115.4430.0280.0280.0000.0000.0000.000
52A723PRO 0-0.021-0.00719.554-0.086-0.0860.0000.0000.0000.000
53A724GLY 00.0710.04222.9120.0340.0340.0000.0000.0000.000
54A725PHE 0-0.0110.00317.969-0.039-0.0390.0000.0000.0000.000
55A726ARG 10.8310.89622.075-0.243-0.2430.0000.0000.0000.000
56A727ASN 00.0320.04324.745-0.003-0.0030.0000.0000.0000.000
57A728LEU 0-0.0040.01821.063-0.026-0.0260.0000.0000.0000.000
58A729HIS 10.9070.97325.1330.0400.0400.0000.0000.0000.000
59A730VAL 00.0610.02522.4480.0100.0100.0000.0000.0000.000
60A731ASP -1-0.732-0.84221.404-0.231-0.2310.0000.0000.0000.000
61A732ASP -1-0.743-0.83320.3980.0090.0090.0000.0000.0000.000
62A733GLN 0-0.0140.01219.7160.0190.0190.0000.0000.0000.000
63A734MET 0-0.0210.01417.1150.0090.0090.0000.0000.0000.000
64A735ALA 00.0470.02715.521-0.056-0.0560.0000.0000.0000.000
65A736VAL 0-0.005-0.00615.0830.0330.0330.0000.0000.0000.000
66A737ILE 00.0150.02112.3750.2260.2260.0000.0000.0000.000
67A738GLN 0-0.0050.00010.9210.2520.2520.0000.0000.0000.000
68A739TYR 00.0150.00610.149-0.103-0.1030.0000.0000.0000.000
69A740SER 00.0050.00410.6140.2570.2570.0000.0000.0000.000
70A741TRP 00.0090.0062.6900.1010.9860.315-0.144-1.0570.000
71A742MET 00.0020.0152.607-1.4761.0061.155-0.940-2.6980.011
72A743GLY 00.0260.0044.1951.9121.995-0.001-0.005-0.0780.000
73A744LEU 0-0.050-0.0256.5640.5230.5230.0000.0000.0000.000
74A745MET 0-0.0400.0102.456-6.026-2.6845.622-1.843-7.1210.016
75A746VAL 00.0210.0152.5881.6124.4422.537-1.706-3.6610.011
76A747PHE 00.001-0.0023.398-0.968-0.8440.0720.088-0.2840.002
77A748ALA 00.0220.0084.999-0.752-0.751-0.001-0.0050.0050.000
78A749MET 0-0.0350.0062.477-6.469-3.2873.201-1.930-4.4530.018
79A750GLY 00.0630.0314.588-2.184-2.0350.000-0.023-0.1250.000
80A751TRP 00.0330.0107.363-0.918-0.9180.0000.0000.0000.000
81A752ARG 10.8210.9202.969-14.756-13.0860.273-0.723-1.2210.007
82A753SER 0-0.015-0.0257.035-0.789-0.7890.0000.0000.0000.000
83A754PHE 0-0.0490.0089.744-0.638-0.6380.0000.0000.0000.000
84A755THR 00.022-0.00511.984-0.386-0.3860.0000.0000.0000.000
85A756ASN 0-0.0330.00410.4870.0620.0620.0000.0000.0000.000
86A757VAL 00.0200.02211.488-0.274-0.2740.0000.0000.0000.000
87A758ASN 00.0580.05314.283-0.027-0.0270.0000.0000.0000.000
88A759SER 00.017-0.01111.934-0.050-0.0500.0000.0000.0000.000
89A760ARG 10.7940.92113.000-0.967-0.9670.0000.0000.0000.000
90A761MET 0-0.0400.02011.427-0.256-0.2560.0000.0000.0000.000
91A762LEU 00.0060.0085.5370.1890.1890.0000.0000.0000.000
92A763TYR 0-0.007-0.0256.863-0.724-0.7240.0000.0000.0000.000
93A764PHE 00.0190.0092.709-3.9021.0213.808-2.397-6.3330.020
94A765ALA 00.0410.0243.4311.3681.8910.0590.110-0.6930.000
95A766PRO 00.0380.0316.131-0.395-0.3950.0000.0000.0000.000
96A767ASP -1-0.732-0.8289.328-0.378-0.3780.0000.0000.0000.000
97A768LEU 0-0.026-0.0165.277-0.633-0.6330.0000.0000.0000.000
98A769VAL 00.0410.0267.0211.0591.0590.0000.0000.0000.000
99A770PHE 00.015-0.0017.824-0.547-0.5470.0000.0000.0000.000
100A771ASN 00.0250.01710.2650.2880.2880.0000.0000.0000.000
101A772GLU -1-0.702-0.84912.4441.0771.0770.0000.0000.0000.000
102A773TYR 0-0.050-0.01414.039-0.103-0.1030.0000.0000.0000.000
103A774ARG 10.7800.87611.428-0.332-0.3320.0000.0000.0000.000
104A775MET 0-0.0290.0089.268-0.209-0.2090.0000.0000.0000.000
105A776HIS 10.8480.93410.723-0.146-0.1460.0000.0000.0000.000
106A777LYS 10.8020.91612.0090.4080.4080.0000.0000.0000.000
107A778SER 00.0460.0026.468-0.195-0.1950.0000.0000.0000.000
108A779ARG 10.8160.8947.0951.1071.1070.0000.0000.0000.000
109A780MET 0-0.0060.0273.509-1.678-0.7240.057-0.263-0.7480.001
110A781TYR 00.0090.0137.9930.6620.6620.0000.0000.0000.000
111A782SER 00.010-0.01110.8290.1550.1550.0000.0000.0000.000
112A783GLN 00.0550.0276.085-0.094-0.0940.0000.0000.0000.000
113A784CYS 0-0.032-0.0206.8710.6980.6980.0000.0000.0000.000
114A785VAL 00.0410.0197.7880.1850.1850.0000.0000.0000.000
115A786ARG 10.7530.8599.223-1.753-1.7530.0000.0000.0000.000
116A787MET 0-0.0130.0063.295-0.8960.7030.406-0.743-1.2620.007
117A788ARG 10.8170.8907.623-1.608-1.6080.0000.0000.0000.000
118A789HIS 10.7920.90410.075-1.863-1.8630.0000.0000.0000.000
119A790LEU 00.004-0.0037.509-0.163-0.1630.0000.0000.0000.000
120A791SER 00.009-0.0229.2570.0430.0430.0000.0000.0000.000
121A792GLN 00.0300.02110.904-0.396-0.3960.0000.0000.0000.000
122A793GLU -1-0.711-0.81014.0561.2611.2610.0000.0000.0000.000
123A794PHE 00.0110.0179.665-0.227-0.2270.0000.0000.0000.000
124A795GLY 00.0130.03115.157-0.167-0.1670.0000.0000.0000.000
125A796TRP 0-0.021-0.00616.951-0.122-0.1220.0000.0000.0000.000
126A797LEU 0-0.0110.00817.416-0.143-0.1430.0000.0000.0000.000
127A798GLN 0-0.0170.02720.214-0.085-0.0850.0000.0000.0000.000
128A799ILE 00.0020.02815.724-0.080-0.0800.0000.0000.0000.000
129A800THR 00.0310.02118.4040.0810.0810.0000.0000.0000.000
130A801PRO 00.0300.00916.4550.1320.1320.0000.0000.0000.000
131A802GLN 00.0080.01816.9010.1150.1150.0000.0000.0000.000
132A803GLU -1-0.684-0.81918.6911.1921.1920.0000.0000.0000.000
133A804PHE 00.0240.0099.3840.0200.0200.0000.0000.0000.000
134A805LEU 0-0.0100.00513.9510.1410.1410.0000.0000.0000.000
135A806CYS 0-0.015-0.00115.390-0.055-0.0550.0000.0000.0000.000
136A807MET 0-0.037-0.00214.362-0.063-0.0630.0000.0000.0000.000
137A808LYS 10.7950.8728.725-2.623-2.6230.0000.0000.0000.000
138A809ALA 00.006-0.00112.505-0.020-0.0200.0000.0000.0000.000
139A810LEU 00.0050.00715.186-0.119-0.1190.0000.0000.0000.000
140A811LEU 0-0.0160.0049.467-0.094-0.0940.0000.0000.0000.000
141A812LEU 0-0.0090.01612.835-0.008-0.0080.0000.0000.0000.000
142A813PHE 00.000-0.00313.963-0.200-0.2000.0000.0000.0000.000
143A814SER 00.0040.01313.994-0.055-0.0550.0000.0000.0000.000
144A815ILE 0-0.018-0.00712.5450.0580.0580.0000.0000.0000.000
145A816ILE 00.0020.01915.858-0.071-0.0710.0000.0000.0000.000
146A817PRO 00.0370.02218.9500.0100.0100.0000.0000.0000.000
147A818VAL 00.0030.01920.2400.0330.0330.0000.0000.0000.000
148A819ASP -1-0.720-0.76723.027-0.026-0.0260.0000.0000.0000.000
149A820GLY 00.0500.05324.056-0.024-0.0240.0000.0000.0000.000
150A821LEU 00.0110.01220.417-0.054-0.0540.0000.0000.0000.000
151A822LYS 10.8180.91623.8980.1940.1940.0000.0000.0000.000
152A823ASN 00.0010.01626.402-0.009-0.0090.0000.0000.0000.000
153A824GLN 00.009-0.00123.4290.0010.0010.0000.0000.0000.000
154A825LYS 10.8720.93526.557-0.112-0.1120.0000.0000.0000.000
155A826PHE 00.0000.01227.2140.0310.0310.0000.0000.0000.000
156A827PHE 00.0310.01918.7800.0330.0330.0000.0000.0000.000
157A828ASP -1-0.715-0.81323.6320.4000.4000.0000.0000.0000.000
158A829GLU -1-0.721-0.78025.5760.4000.4000.0000.0000.0000.000
159A830LEU 0-0.0090.01421.9730.0310.0310.0000.0000.0000.000
160A831ARG 10.8320.87618.123-0.785-0.7850.0000.0000.0000.000
161A832MET 0-0.0340.00122.2390.0570.0570.0000.0000.0000.000
162A833ASN 0-0.0110.01325.285-0.010-0.0100.0000.0000.0000.000
163A834TYR 00.0670.01919.1000.0050.0050.0000.0000.0000.000
164A835ILE 0-0.0110.01321.4750.0870.0870.0000.0000.0000.000
165A836LYS 10.8190.91323.083-0.426-0.4260.0000.0000.0000.000
166A837GLU -1-0.694-0.79223.0960.5850.5850.0000.0000.0000.000
167A838LEU 00.0110.01219.4620.0230.0230.0000.0000.0000.000
168A839ASP -1-0.719-0.80622.8400.6780.6780.0000.0000.0000.000
169A840ARG 10.8270.92926.249-0.574-0.5740.0000.0000.0000.000
170A841ILE 0-0.019-0.00621.829-0.024-0.0240.0000.0000.0000.000
171A842ILE 0-0.035-0.01222.9410.0020.0020.0000.0000.0000.000
172A843ALA 00.007-0.00226.054-0.023-0.0230.0000.0000.0000.000
173A844CYS 0-0.091-0.02127.320-0.045-0.0450.0000.0000.0000.000
174A845LYS 10.8520.90925.594-0.727-0.7270.0000.0000.0000.000
175A846ARG 10.7740.89423.657-0.905-0.9050.0000.0000.0000.000
176A847LYS 10.8820.94230.959-0.444-0.4440.0000.0000.0000.000
177A848ASN 00.0170.01633.587-0.032-0.0320.0000.0000.0000.000
178A849PRO 00.0360.05833.8820.0040.0040.0000.0000.0000.000
179A850THR 00.0400.01732.5060.0220.0220.0000.0000.0000.000
180A851SER 0-0.0010.01830.9380.0300.0300.0000.0000.0000.000
181A852CYS 00.0000.02328.5090.0590.0590.0000.0000.0000.000
182A853SER 00.0340.00927.2870.0540.0540.0000.0000.0000.000
183A854ARG 10.7960.88626.910-0.658-0.6580.0000.0000.0000.000
184A855ARG 10.7420.86821.156-1.057-1.0570.0000.0000.0000.000
185A856PHE 00.0640.02622.8870.1000.1000.0000.0000.0000.000
186A857TYR 0-0.073-0.02422.2830.0580.0580.0000.0000.0000.000
187A858GLN 00.0210.00621.1550.1030.1030.0000.0000.0000.000
188A859LEU 00.0350.01218.3200.1340.1340.0000.0000.0000.000
189A860THR 00.0220.00417.3220.1250.1250.0000.0000.0000.000
190A861LYS 10.7890.90917.728-0.902-0.9020.0000.0000.0000.000
191A862LEU 00.0450.03113.4270.0800.0800.0000.0000.0000.000
192A863LEU 00.0250.02413.2470.2810.2810.0000.0000.0000.000
193A864ASP -1-0.689-0.81913.1521.2611.2610.0000.0000.0000.000
194A865SER 0-0.082-0.02612.9290.0980.0980.0000.0000.0000.000
195A866VAL 00.0530.0277.5580.1380.1380.0000.0000.0000.000
196A867GLN 00.0260.0439.0270.3590.3590.0000.0000.0000.000
197A868PRO 00.0020.00211.0780.0390.0390.0000.0000.0000.000
198A869ILE 0-0.026-0.0035.782-0.019-0.0190.0000.0000.0000.000
199A870ALA 00.0370.0176.7940.5980.5980.0000.0000.0000.000
200A871ARG 10.7670.9067.822-0.715-0.7150.0000.0000.0000.000
201A872GLU -1-0.696-0.8019.3791.1651.1650.0000.0000.0000.000
202A873LEU 0-0.0010.0092.872-1.825-0.3660.238-0.470-1.2260.003
203A874HIS 00.0300.0114.764-0.632-0.412-0.001-0.008-0.2110.000
204A875GLN 00.0000.0256.721-0.843-0.8430.0000.0000.0000.000
205A876PHE 0-0.0120.0122.700-1.366-0.5220.298-0.153-0.9900.000
206A877THR 0-0.027-0.0402.259-1.909-2.2152.972-0.558-2.107-0.002
207A878PHE 00.0380.0234.082-1.335-1.2000.002-0.031-0.1060.000
208A879ASP -1-0.696-0.8017.857-1.104-1.1040.0000.0000.0000.000
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