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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: R1V28

Calculation Name: 4OHA-A-MD59-11000ps

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 -12789883.305238
FMO2-HF: Nuclear repulsion 12550535.161324
FMO2-HF: Total energy -239348.143914
FMO2-MP2: Total energy -239986.664186


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.
-95.990-58.11958.791-30.539-66.129-0.029


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.
-95.99-58.11958.791-30.539-66.1290.029
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 : 0.028 / q_NPA : -0.010
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 10.7880.89026.801-0.589-0.5890.0000.0000.0000.000
2A673PHE 00.0690.03120.6410.0280.0280.0000.0000.0000.000
3A674LEU 00.0300.01220.3530.0500.0500.0000.0000.0000.000
4A675ASN 0-0.036-0.00821.3000.0980.0980.0000.0000.0000.000
5A676VAL 00.0060.01720.822-0.002-0.0020.0000.0000.0000.000
6A677LEU 00.0070.00417.1120.0340.0340.0000.0000.0000.000
7A678GLU -1-0.654-0.74816.7751.0561.0560.0000.0000.0000.000
8A679ALA 0-0.0280.00317.7980.0440.0440.0000.0000.0000.000
9A680ILE 0-0.0010.00416.092-0.053-0.0530.0000.0000.0000.000
10A681GLU -1-0.713-0.77710.9382.7092.7090.0000.0000.0000.000
11A682PRO 0-0.0130.0149.950-0.182-0.1820.0000.0000.0000.000
12A683GLY 00.0240.03411.9340.2630.2630.0000.0000.0000.000
13A684VAL 0-0.0290.00210.0160.3900.3900.0000.0000.0000.000
14A685VAL 0-0.0180.0056.903-0.534-0.5340.0000.0000.0000.000
15A686CYS 0-0.0130.0007.1190.6380.6380.0000.0000.0000.000
16A687ALA 00.004-0.0046.389-0.576-0.5760.0000.0000.0000.000
17A688GLY 00.0010.0197.676-0.638-0.6380.0000.0000.0000.000
18A689HIS 10.8110.9199.5571.6571.6570.0000.0000.0000.000
19A690ASP -1-0.728-0.81011.514-0.450-0.4500.0000.0000.0000.000
20A691ASN 0-0.011-0.02712.480-0.097-0.0970.0000.0000.0000.000
21A692ASN 00.0120.03116.1830.2080.2080.0000.0000.0000.000
22A693GLN 00.0540.06017.079-0.070-0.0700.0000.0000.0000.000
23A694PRO 0-0.0070.00917.8570.0070.0070.0000.0000.0000.000
24A695ASP -1-0.750-0.79913.342-0.658-0.6580.0000.0000.0000.000
25A696SER 0-0.0010.00213.3240.0480.0480.0000.0000.0000.000
26A697PHE 00.0470.0147.172-0.285-0.2850.0000.0000.0000.000
27A698ALA 00.0420.0208.648-0.607-0.6070.0000.0000.0000.000
28A699ALA 0-0.0050.0068.809-0.704-0.7040.0000.0000.0000.000
29A700LEU 0-0.034-0.0107.937-0.209-0.2090.0000.0000.0000.000
30A701LEU 00.0070.0092.969-1.142-0.5770.155-0.101-0.6180.000
31A702SER 0-0.0030.0103.840-4.011-3.7960.001-0.064-0.1520.000
32A703SER 00.006-0.0075.678-0.728-0.7280.0000.0000.0000.000
33A704LEU 0-0.035-0.0012.401-4.042-0.4512.280-1.351-4.5200.014
34A705ASN 00.0010.0411.735-35.927-36.80716.932-7.548-8.504-0.071
35A706GLU -1-0.693-0.7763.255-2.351-2.2050.0690.228-0.4430.001
36A707LEU 0-0.026-0.0112.205-2.012-0.0231.690-0.732-2.9470.000
37A708GLY 00.0240.0002.842-1.0070.6670.421-0.793-1.302-0.005
38A709GLU -1-0.725-0.8553.290-0.209-0.1730.0820.193-0.3110.000
39A710ARG 10.8040.8796.4713.4993.4990.0000.0000.0000.000
40A711GLN 00.014-0.0082.077-1.0190.0625.489-2.228-4.3420.003
41A712LEU 00.0040.0146.3221.1071.1070.0000.0000.0000.000
42A713VAL 00.0170.0188.7850.5000.5000.0000.0000.0000.000
43A714HIS 10.8330.9059.214-0.072-0.0720.0000.0000.0000.000
44A715VAL 00.0050.0067.6370.2580.2580.0000.0000.0000.000
45A716VAL 00.0100.00410.5910.0610.0610.0000.0000.0000.000
46A717LYS 10.7850.88314.0810.1920.1920.0000.0000.0000.000
47A718TRP 0-0.047-0.01312.2580.0890.0890.0000.0000.0000.000
48A719ALA 00.0280.00614.034-0.027-0.0270.0000.0000.0000.000
49A720LYS 10.8210.89615.5990.0300.0300.0000.0000.0000.000
50A721ALA 0-0.0210.01817.981-0.052-0.0520.0000.0000.0000.000
51A722LEU 00.0240.02915.3890.0200.0200.0000.0000.0000.000
52A723PRO 0-0.032-0.01719.487-0.091-0.0910.0000.0000.0000.000
53A724GLY 00.0560.03322.8000.0410.0410.0000.0000.0000.000
54A725PHE 0-0.0090.00617.934-0.024-0.0240.0000.0000.0000.000
55A726ARG 10.8090.87922.022-0.314-0.3140.0000.0000.0000.000
56A727ASN 00.0200.03524.638-0.008-0.0080.0000.0000.0000.000
57A728LEU 0-0.0020.01921.066-0.028-0.0280.0000.0000.0000.000
58A729HIS 10.8870.97125.173-0.042-0.0420.0000.0000.0000.000
59A730VAL 00.0570.03222.4520.0200.0200.0000.0000.0000.000
60A731ASP -1-0.704-0.82621.469-0.142-0.1420.0000.0000.0000.000
61A732ASP -1-0.747-0.83420.4950.1230.1230.0000.0000.0000.000
62A733GLN 00.0020.01619.7640.0270.0270.0000.0000.0000.000
63A734MET 0-0.041-0.01117.1410.0340.0340.0000.0000.0000.000
64A735ALA 00.0190.02115.585-0.049-0.0490.0000.0000.0000.000
65A736VAL 0-0.013-0.00415.1610.0570.0570.0000.0000.0000.000
66A737ILE 00.0260.02712.3680.2480.2480.0000.0000.0000.000
67A738GLN 0-0.027-0.00511.1260.3080.3080.0000.0000.0000.000
68A739TYR 00.0030.00110.259-0.044-0.0440.0000.0000.0000.000
69A740SER 0-0.003-0.00110.7560.2620.2620.0000.0000.0000.000
70A741TRP 00.0160.0082.8380.3311.2090.185-0.124-0.9390.000
71A742MET 00.0040.0172.489-1.1210.9221.511-0.897-2.6580.012
72A743GLY 00.017-0.0024.2411.8051.882-0.001-0.004-0.0730.000
73A744LEU 0-0.031-0.0196.4340.5230.5230.0000.0000.0000.000
74A745MET 0-0.065-0.0062.478-5.849-2.3965.161-1.826-6.7870.017
75A746VAL 00.0250.0182.6660.9673.9632.629-1.779-3.8470.012
76A747PHE 00.004-0.0013.336-1.018-1.0000.0930.197-0.3090.002
77A748ALA 00.0080.0045.043-0.831-0.826-0.001-0.0050.0010.000
78A749MET 0-0.0280.0142.612-6.392-2.9692.540-1.784-4.1790.017
79A750GLY 00.0560.0274.729-2.050-1.9210.000-0.015-0.1140.000
80A751TRP 00.0110.0127.465-0.924-0.9240.0000.0000.0000.000
81A752ARG 10.8130.9062.853-14.949-13.2700.576-0.746-1.5090.007
82A753SER 0-0.002-0.0197.013-0.852-0.8520.0000.0000.0000.000
83A754PHE 0-0.0290.0269.721-0.631-0.6310.0000.0000.0000.000
84A755THR 0-0.015-0.00611.927-0.414-0.4140.0000.0000.0000.000
85A756ASN 00.0150.02510.3760.0570.0570.0000.0000.0000.000
86A757VAL 00.0010.00511.412-0.315-0.3150.0000.0000.0000.000
87A758ASN 00.0380.03914.208-0.009-0.0090.0000.0000.0000.000
88A759SER 00.011-0.00911.889-0.023-0.0230.0000.0000.0000.000
89A760ARG 10.7970.92912.961-0.910-0.9100.0000.0000.0000.000
90A761MET 0-0.0430.00411.527-0.298-0.2980.0000.0000.0000.000
91A762LEU 0-0.0050.0005.6740.1930.1930.0000.0000.0000.000
92A763TYR 00.026-0.0126.867-0.660-0.6600.0000.0000.0000.000
93A764PHE 00.0050.0072.686-3.8020.9334.149-2.382-6.5020.020
94A765ALA 00.0480.0253.4711.3731.6740.0410.329-0.6700.000
95A766PRO 00.0460.0356.106-0.374-0.3740.0000.0000.0000.000
96A767ASP -1-0.740-0.8199.379-0.569-0.5690.0000.0000.0000.000
97A768LEU 0-0.028-0.0155.250-0.675-0.6750.0000.0000.0000.000
98A769VAL 00.0160.0196.9741.0301.0300.0000.0000.0000.000
99A770PHE 00.001-0.0187.849-0.539-0.5390.0000.0000.0000.000
100A771ASN 00.0590.03010.2210.2760.2760.0000.0000.0000.000
101A772GLU -1-0.648-0.80412.4070.9230.9230.0000.0000.0000.000
102A773TYR 0-0.038-0.00314.043-0.114-0.1140.0000.0000.0000.000
103A774ARG 10.8150.87511.251-0.136-0.1360.0000.0000.0000.000
104A775MET 0-0.0290.0149.312-0.255-0.2550.0000.0000.0000.000
105A776HIS 10.8230.93010.6140.0520.0520.0000.0000.0000.000
106A777LYS 10.7880.89611.9580.5780.5780.0000.0000.0000.000
107A778SER 00.035-0.0126.448-0.220-0.2200.0000.0000.0000.000
108A779ARG 10.7990.8877.0621.1601.1600.0000.0000.0000.000
109A780MET 00.0010.0253.864-1.562-0.8440.033-0.140-0.6110.000
110A781TYR 00.0070.0187.8680.6780.6780.0000.0000.0000.000
111A782SER 00.0140.00510.7320.3410.3410.0000.0000.0000.000
112A783GLN 00.0850.0426.189-0.113-0.1130.0000.0000.0000.000
113A784CYS 0-0.019-0.0176.9340.6800.6800.0000.0000.0000.000
114A785VAL 00.0090.0117.8380.1840.1840.0000.0000.0000.000
115A786ARG 10.8130.8939.107-1.710-1.7100.0000.0000.0000.000
116A787MET 0-0.0030.0153.431-0.7700.7540.482-0.735-1.2710.007
117A788ARG 10.8290.8977.510-1.409-1.4090.0000.0000.0000.000
118A789HIS 10.7680.89210.110-1.798-1.7980.0000.0000.0000.000
119A790LEU 00.0130.0017.523-0.117-0.1170.0000.0000.0000.000
120A791SER 0-0.001-0.0279.1330.0230.0230.0000.0000.0000.000
121A792GLN 00.0260.02210.795-0.388-0.3880.0000.0000.0000.000
122A793GLU -1-0.714-0.80313.9621.2821.2820.0000.0000.0000.000
123A794PHE 0-0.0100.0069.762-0.210-0.2100.0000.0000.0000.000
124A795GLY 00.0280.03615.239-0.156-0.1560.0000.0000.0000.000
125A796TRP 0-0.007-0.00916.696-0.102-0.1020.0000.0000.0000.000
126A797LEU 0-0.0180.01317.304-0.143-0.1430.0000.0000.0000.000
127A798GLN 0-0.0040.02320.092-0.081-0.0810.0000.0000.0000.000
128A799ILE 0-0.0080.02715.761-0.070-0.0700.0000.0000.0000.000
129A800THR 00.0240.00718.4360.0790.0790.0000.0000.0000.000
130A801PRO 00.004-0.00216.4730.1290.1290.0000.0000.0000.000
131A802GLN 0-0.012-0.00816.8840.1210.1210.0000.0000.0000.000
132A803GLU -1-0.710-0.82418.6271.2261.2260.0000.0000.0000.000
133A804PHE 00.0370.0179.5630.0260.0260.0000.0000.0000.000
134A805LEU 0-0.0160.00313.8460.1470.1470.0000.0000.0000.000
135A806CYS 0-0.0080.00315.310-0.045-0.0450.0000.0000.0000.000
136A807MET 0-0.034-0.00714.363-0.060-0.0600.0000.0000.0000.000
137A808LYS 10.8220.8788.718-2.749-2.7490.0000.0000.0000.000
138A809ALA 0-0.005-0.00712.492-0.003-0.0030.0000.0000.0000.000
139A810LEU 00.0040.00915.122-0.127-0.1270.0000.0000.0000.000
140A811LEU 0-0.0140.0089.238-0.083-0.0830.0000.0000.0000.000
141A812LEU 0-0.0090.01612.8420.0060.0060.0000.0000.0000.000
142A813PHE 00.0070.00413.961-0.198-0.1980.0000.0000.0000.000
143A814SER 00.0050.01114.168-0.097-0.0970.0000.0000.0000.000
144A815ILE 0-0.0070.00012.5710.0540.0540.0000.0000.0000.000
145A816ILE 00.0240.02815.930-0.060-0.0600.0000.0000.0000.000
146A817PRO 00.0180.01818.9500.0040.0040.0000.0000.0000.000
147A818VAL 00.0390.03220.2220.0240.0240.0000.0000.0000.000
148A819ASP -1-0.720-0.77623.0120.0130.0130.0000.0000.0000.000
149A820GLY 00.0480.04723.868-0.024-0.0240.0000.0000.0000.000
150A821LEU 0-0.029-0.00820.455-0.053-0.0530.0000.0000.0000.000
151A822LYS 10.8300.90724.1470.0930.0930.0000.0000.0000.000
152A823ASN 0-0.0260.00426.448-0.020-0.0200.0000.0000.0000.000
153A824GLN 00.0040.00323.4060.0110.0110.0000.0000.0000.000
154A825LYS 10.8340.91926.586-0.155-0.1550.0000.0000.0000.000
155A826PHE 00.0270.01827.3050.0310.0310.0000.0000.0000.000
156A827PHE 00.0260.01718.8550.0340.0340.0000.0000.0000.000
157A828ASP -1-0.663-0.78523.6620.4770.4770.0000.0000.0000.000
158A829GLU -1-0.746-0.77225.6260.4400.4400.0000.0000.0000.000
159A830LEU 00.0010.01921.5950.0300.0300.0000.0000.0000.000
160A831ARG 10.8160.88118.085-0.882-0.8820.0000.0000.0000.000
161A832MET 0-0.0220.02122.1820.0500.0500.0000.0000.0000.000
162A833ASN 00.0210.02025.171-0.016-0.0160.0000.0000.0000.000
163A834TYR 00.0550.01218.9430.0040.0040.0000.0000.0000.000
164A835ILE 0-0.0020.01821.4430.0810.0810.0000.0000.0000.000
165A836LYS 10.8190.91023.001-0.478-0.4780.0000.0000.0000.000
166A837GLU -1-0.704-0.78622.9510.6390.6390.0000.0000.0000.000
167A838LEU 00.0130.00919.3220.0190.0190.0000.0000.0000.000
168A839ASP -1-0.700-0.81022.7190.7090.7090.0000.0000.0000.000
169A840ARG 10.8030.91826.132-0.620-0.6200.0000.0000.0000.000
170A841ILE 0-0.017-0.00221.927-0.034-0.0340.0000.0000.0000.000
171A842ILE 0-0.0140.00022.949-0.010-0.0100.0000.0000.0000.000
172A843ALA 00.0260.00626.045-0.029-0.0290.0000.0000.0000.000
173A844CYS 0-0.087-0.02427.367-0.049-0.0490.0000.0000.0000.000
174A845LYS 10.8390.91525.809-0.740-0.7400.0000.0000.0000.000
175A846ARG 10.8140.91323.684-0.923-0.9230.0000.0000.0000.000
176A847LYS 10.8130.91730.778-0.463-0.4630.0000.0000.0000.000
177A848ASN 00.0030.01233.524-0.032-0.0320.0000.0000.0000.000
178A849PRO 00.0160.04633.9450.0020.0020.0000.0000.0000.000
179A850THR 00.012-0.01132.3560.0280.0280.0000.0000.0000.000
180A851SER 00.0130.01430.8590.0320.0320.0000.0000.0000.000
181A852CYS 00.0070.02328.5030.0600.0600.0000.0000.0000.000
182A853SER 0-0.039-0.03227.2880.0570.0570.0000.0000.0000.000
183A854ARG 10.8580.91826.861-0.668-0.6680.0000.0000.0000.000
184A855ARG 10.7440.86521.240-1.070-1.0700.0000.0000.0000.000
185A856PHE 00.0620.02722.8670.1000.1000.0000.0000.0000.000
186A857TYR 0-0.0130.01222.2440.0750.0750.0000.0000.0000.000
187A858GLN 0-0.0110.00121.1450.0840.0840.0000.0000.0000.000
188A859LEU 00.0320.00518.2380.1300.1300.0000.0000.0000.000
189A860THR 00.0210.00317.2560.1320.1320.0000.0000.0000.000
190A861LYS 10.7850.90717.817-0.926-0.9260.0000.0000.0000.000
191A862LEU 00.0510.03613.3630.0810.0810.0000.0000.0000.000
192A863LEU 00.0240.02713.1960.2820.2820.0000.0000.0000.000
193A864ASP -1-0.672-0.81413.2101.3191.3190.0000.0000.0000.000
194A865SER 0-0.081-0.03912.8310.1100.1100.0000.0000.0000.000
195A866VAL 00.0520.0287.6220.1400.1400.0000.0000.0000.000
196A867GLN 00.0220.0309.0850.4320.4320.0000.0000.0000.000
197A868PRO 0-0.0010.00911.2070.0140.0140.0000.0000.0000.000
198A869ILE 0-0.0140.0065.738-0.045-0.0450.0000.0000.0000.000
199A870ALA 00.0400.0126.7190.5200.5200.0000.0000.0000.000
200A871ARG 10.8020.9227.750-0.789-0.7890.0000.0000.0000.000
201A872GLU -1-0.716-0.7949.2191.1031.1030.0000.0000.0000.000
202A873LEU 0-0.0080.0002.654-2.011-0.6110.546-0.544-1.4030.005
203A874HIS 00.0290.0084.600-0.499-0.258-0.001-0.012-0.2290.000
204A875GLN 00.0010.0206.667-0.898-0.8980.0000.0000.0000.000
205A876PHE 00.0200.0262.622-1.448-0.6060.509-0.194-1.1570.000
206A877THR 0-0.046-0.0452.230-1.645-2.2313.286-0.591-2.109-0.003
207A878PHE 00.0040.0174.142-1.349-1.2130.002-0.034-0.1050.000
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