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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: 2K88R

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 -12802737.449893
FMO2-HF: Nuclear repulsion 12563464.935984
FMO2-HF: Total energy -239272.513909
FMO2-MP2: Total energy -239910.97077


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.
-91.087-51.70053.761-27.783-65.364-0.018


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.
-91.087-51.753.761-27.783-65.3640.018
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 : 0.019 / q_NPA : 0.002
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 00.0370.00226.877-0.008-0.0080.0000.0000.0000.000
2A673PHE 0-0.025-0.01420.5000.0440.0440.0000.0000.0000.000
3A674LEU 00.003-0.01820.5810.0650.0650.0000.0000.0000.000
4A675ASN 00.0370.04021.2910.1140.1140.0000.0000.0000.000
5A676VAL 0-0.0130.02120.7890.0020.0020.0000.0000.0000.000
6A677LEU 0-0.013-0.00617.2050.0340.0340.0000.0000.0000.000
7A678GLU -1-0.684-0.76216.8290.9130.9130.0000.0000.0000.000
8A679ALA 00.0240.02817.7760.0460.0460.0000.0000.0000.000
9A680ILE 00.0120.02416.092-0.052-0.0520.0000.0000.0000.000
10A681GLU -1-0.731-0.78210.9782.4072.4070.0000.0000.0000.000
11A682PRO 0-0.0120.00810.046-0.187-0.1870.0000.0000.0000.000
12A683GLY 00.0170.02511.7740.2910.2910.0000.0000.0000.000
13A684VAL 0-0.0190.0049.9120.2560.2560.0000.0000.0000.000
14A685VAL 0-0.038-0.0016.577-0.569-0.5690.0000.0000.0000.000
15A686CYS 0-0.0400.0076.9670.5200.5200.0000.0000.0000.000
16A687ALA 00.012-0.0076.273-0.706-0.7060.0000.0000.0000.000
17A688GLY 00.0370.0367.545-0.633-0.6330.0000.0000.0000.000
18A689HIS 10.8240.9309.2362.4802.4800.0000.0000.0000.000
19A690ASP -1-0.718-0.80011.161-0.634-0.6340.0000.0000.0000.000
20A691ASN 00.022-0.00412.0910.0100.0100.0000.0000.0000.000
21A692ASN 0-0.0170.04815.7320.2570.2570.0000.0000.0000.000
22A693GLN 00.0700.06316.892-0.148-0.1480.0000.0000.0000.000
23A694PRO 0-0.0240.01517.552-0.031-0.0310.0000.0000.0000.000
24A695ASP -1-0.752-0.82213.244-0.854-0.8540.0000.0000.0000.000
25A696SER 0-0.003-0.00612.9450.1180.1180.0000.0000.0000.000
26A697PHE 00.0190.0097.329-0.358-0.3580.0000.0000.0000.000
27A698ALA 00.0380.0208.376-0.610-0.6100.0000.0000.0000.000
28A699ALA 00.0450.0419.027-0.828-0.8280.0000.0000.0000.000
29A700LEU 0-0.055-0.0237.792-0.452-0.4520.0000.0000.0000.000
30A701LEU 00.0130.0182.716-2.090-1.5380.240-0.118-0.674-0.001
31A702SER 00.0230.0164.400-3.495-3.3440.000-0.014-0.1360.000
32A703SER 0-0.001-0.0056.512-0.527-0.5270.0000.0000.0000.000
33A704LEU 0-0.025-0.0012.607-4.786-1.1531.780-1.075-4.3370.005
34A705ASN 0-0.0190.0151.946-31.968-28.7339.754-5.548-7.442-0.074
35A706GLU -1-0.691-0.7763.577-3.625-3.4000.0080.089-0.3230.000
36A707LEU 0-0.022-0.0122.273-1.6010.3581.476-0.695-2.7400.000
37A708GLY 00.0320.0062.825-0.6991.0370.591-0.834-1.492-0.005
38A709GLU -1-0.728-0.8563.3500.5520.6520.0820.166-0.3470.000
39A710ARG 10.7620.8636.5174.9084.9080.0000.0000.0000.000
40A711GLN 0-0.008-0.0311.975-2.289-1.9086.475-2.367-4.4890.004
41A712LEU 0-0.0070.0146.3811.3801.3800.0000.0000.0000.000
42A713VAL 00.0340.0178.9830.6790.6790.0000.0000.0000.000
43A714HIS 10.8400.9169.1630.6630.6630.0000.0000.0000.000
44A715VAL 00.0300.0157.7060.3430.3430.0000.0000.0000.000
45A716VAL 00.0090.00210.6880.1290.1290.0000.0000.0000.000
46A717LYS 10.7990.90814.2000.7080.7080.0000.0000.0000.000
47A718TRP 0-0.0130.00612.2000.1500.1500.0000.0000.0000.000
48A719ALA 00.0360.01414.2300.0140.0140.0000.0000.0000.000
49A720LYS 10.8150.90015.7670.2840.2840.0000.0000.0000.000
50A721ALA 0-0.0050.02918.129-0.039-0.0390.0000.0000.0000.000
51A722LEU 00.0030.01915.4840.0400.0400.0000.0000.0000.000
52A723PRO 00.0050.00919.609-0.082-0.0820.0000.0000.0000.000
53A724GLY 00.0480.02522.6540.0500.0500.0000.0000.0000.000
54A725PHE 00.0170.00717.759-0.025-0.0250.0000.0000.0000.000
55A726ARG 10.7910.89122.099-0.196-0.1960.0000.0000.0000.000
56A727ASN 0-0.0220.00624.677-0.006-0.0060.0000.0000.0000.000
57A728LEU 00.0150.02920.896-0.016-0.0160.0000.0000.0000.000
58A729HIS 10.9320.97925.0710.0000.0000.0000.0000.0000.000
59A730VAL 00.0370.01522.6680.0120.0120.0000.0000.0000.000
60A731ASP -1-0.689-0.81621.395-0.215-0.2150.0000.0000.0000.000
61A732ASP -1-0.750-0.82920.2950.0840.0840.0000.0000.0000.000
62A733GLN 00.0080.01719.6810.0320.0320.0000.0000.0000.000
63A734MET 0-0.0080.03117.223-0.011-0.0110.0000.0000.0000.000
64A735ALA 00.0440.02915.681-0.049-0.0490.0000.0000.0000.000
65A736VAL 0-0.017-0.00215.0890.0480.0480.0000.0000.0000.000
66A737ILE 00.0220.02612.2780.2350.2350.0000.0000.0000.000
67A738GLN 00.0000.00311.0180.2640.2640.0000.0000.0000.000
68A739TYR 00.0170.01410.243-0.087-0.0870.0000.0000.0000.000
69A740SER 0-0.015-0.01310.6290.2630.2630.0000.0000.0000.000
70A741TRP 00.0200.0063.0930.4301.1110.070-0.100-0.6500.000
71A742MET 00.0170.0222.448-0.6301.7390.711-0.776-2.3050.005
72A743GLY 00.0290.0043.8942.1352.2780.001-0.019-0.1250.000
73A744LEU 0-0.043-0.0196.2780.6110.6110.0000.0000.0000.000
74A745MET 0-0.0600.0182.462-5.910-1.9694.263-1.977-6.2270.020
75A746VAL 00.0200.0142.6830.9114.4471.975-1.841-3.6710.010
76A747PHE 0-0.018-0.0163.506-1.009-0.7830.0550.001-0.2810.002
77A748ALA 00.0140.0104.941-0.990-0.973-0.001-0.005-0.0100.000
78A749MET 0-0.0180.0202.464-7.126-3.6213.683-2.241-4.9470.021
79A750GLY 00.0570.0254.560-2.323-2.1480.000-0.029-0.1470.000
80A751TRP 00.0000.0057.140-0.943-0.9430.0000.0000.0000.000
81A752ARG 10.8110.9082.783-14.928-13.1240.837-0.869-1.7710.009
82A753SER 0-0.008-0.0167.064-0.890-0.8900.0000.0000.0000.000
83A754PHE 0-0.071-0.0029.505-0.627-0.6270.0000.0000.0000.000
84A755THR 00.040-0.00211.614-0.376-0.3760.0000.0000.0000.000
85A756ASN 0-0.0210.01410.7810.0050.0050.0000.0000.0000.000
86A757VAL 00.0030.01811.088-0.269-0.2690.0000.0000.0000.000
87A758ASN 00.0620.05713.9100.0090.0090.0000.0000.0000.000
88A759SER 0-0.008-0.02511.7660.0020.0020.0000.0000.0000.000
89A760ARG 10.7840.89612.830-0.830-0.8300.0000.0000.0000.000
90A761MET 0-0.060-0.01611.228-0.304-0.3040.0000.0000.0000.000
91A762LEU 00.0030.0046.1250.1940.1940.0000.0000.0000.000
92A763TYR 00.030-0.0046.703-0.696-0.6960.0000.0000.0000.000
93A764PHE 00.0110.0022.524-3.997-0.0646.366-2.626-7.6730.020
94A765ALA 00.0440.0313.3021.2051.0420.0740.877-0.788-0.001
95A766PRO 00.0390.0366.035-0.276-0.2760.0000.0000.0000.000
96A767ASP -1-0.741-0.8159.130-1.524-1.5240.0000.0000.0000.000
97A768LEU 0-0.015-0.0074.861-0.783-0.7830.0000.0000.0000.000
98A769VAL 00.0260.0246.6431.1221.1220.0000.0000.0000.000
99A770PHE 00.006-0.0127.559-0.546-0.5460.0000.0000.0000.000
100A771ASN 00.0220.0169.9900.3210.3210.0000.0000.0000.000
101A772GLU -1-0.703-0.83212.7450.9820.9820.0000.0000.0000.000
102A773TYR 0-0.039-0.02314.429-0.049-0.0490.0000.0000.0000.000
103A774ARG 10.8090.87511.0910.1990.1990.0000.0000.0000.000
104A775MET 0-0.0150.0129.358-0.131-0.1310.0000.0000.0000.000
105A776HIS 10.8440.93710.620-0.075-0.0750.0000.0000.0000.000
106A777LYS 10.8130.92111.7310.3730.3730.0000.0000.0000.000
107A778SER 00.031-0.0106.264-0.151-0.1510.0000.0000.0000.000
108A779ARG 10.8430.9056.9560.9220.9220.0000.0000.0000.000
109A780MET 00.0200.0342.840-2.347-1.0420.598-0.523-1.3800.006
110A781TYR 0-0.0160.0107.9040.6280.6280.0000.0000.0000.000
111A782SER 0-0.014-0.00910.7510.1890.1890.0000.0000.0000.000
112A783GLN 00.1020.0386.302-0.135-0.1350.0000.0000.0000.000
113A784CYS 0-0.018-0.0046.6260.6390.6390.0000.0000.0000.000
114A785VAL 00.0040.0027.5690.1260.1260.0000.0000.0000.000
115A786ARG 10.7580.8789.081-1.859-1.8590.0000.0000.0000.000
116A787MET 00.0180.0242.967-1.3950.4960.536-0.937-1.4900.009
117A788ARG 10.8340.9067.531-1.562-1.5620.0000.0000.0000.000
118A789HIS 10.7460.87510.151-1.925-1.9250.0000.0000.0000.000
119A790LEU 00.008-0.0047.253-0.168-0.1680.0000.0000.0000.000
120A791SER 00.020-0.0138.9630.0410.0410.0000.0000.0000.000
121A792GLN 00.0190.02310.599-0.424-0.4240.0000.0000.0000.000
122A793GLU -1-0.669-0.79013.8851.2451.2450.0000.0000.0000.000
123A794PHE 00.0150.0219.363-0.246-0.2460.0000.0000.0000.000
124A795GLY 00.0330.03814.961-0.164-0.1640.0000.0000.0000.000
125A796TRP 0-0.032-0.01216.889-0.110-0.1100.0000.0000.0000.000
126A797LEU 0-0.0090.00417.020-0.135-0.1350.0000.0000.0000.000
127A798GLN 0-0.0110.00819.832-0.089-0.0890.0000.0000.0000.000
128A799ILE 0-0.0400.00415.761-0.075-0.0750.0000.0000.0000.000
129A800THR 00.0430.01918.0000.0520.0520.0000.0000.0000.000
130A801PRO 00.0360.01016.3300.1200.1200.0000.0000.0000.000
131A802GLN 00.0560.02716.7060.1240.1240.0000.0000.0000.000
132A803GLU -1-0.694-0.81318.6491.1511.1510.0000.0000.0000.000
133A804PHE 00.0350.0169.3120.0280.0280.0000.0000.0000.000
134A805LEU 0-0.031-0.00313.8820.1620.1620.0000.0000.0000.000
135A806CYS 0-0.0070.00315.277-0.052-0.0520.0000.0000.0000.000
136A807MET 0-0.058-0.01914.477-0.041-0.0410.0000.0000.0000.000
137A808LYS 10.8040.8798.650-2.549-2.5490.0000.0000.0000.000
138A809ALA 00.0190.00812.397-0.005-0.0050.0000.0000.0000.000
139A810LEU 00.0100.00614.990-0.116-0.1160.0000.0000.0000.000
140A811LEU 0-0.0140.0109.317-0.087-0.0870.0000.0000.0000.000
141A812LEU 0-0.0020.01612.783-0.018-0.0180.0000.0000.0000.000
142A813PHE 0-0.0100.00513.787-0.210-0.2100.0000.0000.0000.000
143A814SER 00.0070.00113.975-0.067-0.0670.0000.0000.0000.000
144A815ILE 0-0.035-0.00212.3410.0440.0440.0000.0000.0000.000
145A816ILE 00.0170.02915.663-0.080-0.0800.0000.0000.0000.000
146A817PRO 00.0290.02818.8100.0200.0200.0000.0000.0000.000
147A818VAL 00.0220.01120.4120.0210.0210.0000.0000.0000.000
148A819ASP -1-0.715-0.78823.4330.0610.0610.0000.0000.0000.000
149A820GLY 0-0.0020.03823.985-0.020-0.0200.0000.0000.0000.000
150A821LEU 0-0.0010.00420.202-0.051-0.0510.0000.0000.0000.000
151A822LYS 10.8230.91124.0760.1180.1180.0000.0000.0000.000
152A823ASN 0-0.0200.01326.521-0.018-0.0180.0000.0000.0000.000
153A824GLN 0-0.003-0.00323.0120.0010.0010.0000.0000.0000.000
154A825LYS 10.8050.90626.432-0.135-0.1350.0000.0000.0000.000
155A826PHE 00.0140.01827.2040.0320.0320.0000.0000.0000.000
156A827PHE 00.0520.02918.6460.0260.0260.0000.0000.0000.000
157A828ASP -1-0.700-0.80423.5990.4370.4370.0000.0000.0000.000
158A829GLU -1-0.698-0.76325.5320.3870.3870.0000.0000.0000.000
159A830LEU 00.0010.02221.7330.0280.0280.0000.0000.0000.000
160A831ARG 10.8190.88118.019-0.835-0.8350.0000.0000.0000.000
161A832MET 0-0.044-0.00422.1690.0540.0540.0000.0000.0000.000
162A833ASN 00.0190.00725.064-0.002-0.0020.0000.0000.0000.000
163A834TYR 00.0370.00918.9550.0610.0610.0000.0000.0000.000
164A835ILE 0-0.031-0.00321.3950.0790.0790.0000.0000.0000.000
165A836LYS 10.8430.92823.053-0.420-0.4200.0000.0000.0000.000
166A837GLU -1-0.747-0.81423.0260.5760.5760.0000.0000.0000.000
167A838LEU 00.0090.01119.2310.0140.0140.0000.0000.0000.000
168A839ASP -1-0.684-0.77322.9200.6820.6820.0000.0000.0000.000
169A840ARG 10.7910.92226.300-0.551-0.5510.0000.0000.0000.000
170A841ILE 00.0210.01221.931-0.025-0.0250.0000.0000.0000.000
171A842ILE 0-0.055-0.01823.042-0.001-0.0010.0000.0000.0000.000
172A843ALA 00.0420.00226.051-0.021-0.0210.0000.0000.0000.000
173A844CYS 0-0.091-0.01027.033-0.035-0.0350.0000.0000.0000.000
174A845LYS 10.8390.89725.573-0.687-0.6870.0000.0000.0000.000
175A846ARG 10.7930.88223.559-0.891-0.8910.0000.0000.0000.000
176A847LYS 10.8270.91230.963-0.430-0.4300.0000.0000.0000.000
177A848ASN 00.0470.03533.597-0.025-0.0250.0000.0000.0000.000
178A849PRO 00.0170.05134.1500.0040.0040.0000.0000.0000.000
179A850THR 00.018-0.01432.3310.0230.0230.0000.0000.0000.000
180A851SER 00.0080.02530.9880.0340.0340.0000.0000.0000.000
181A852CYS 0-0.0130.02328.7060.0560.0560.0000.0000.0000.000
182A853SER 00.003-0.00427.4900.0510.0510.0000.0000.0000.000
183A854ARG 10.8580.92127.110-0.648-0.6480.0000.0000.0000.000
184A855ARG 10.7670.88821.117-1.028-1.0280.0000.0000.0000.000
185A856PHE 00.0480.02423.0650.0940.0940.0000.0000.0000.000
186A857TYR 0-0.027-0.00722.5340.0550.0550.0000.0000.0000.000
187A858GLN 00.006-0.00521.1230.0850.0850.0000.0000.0000.000
188A859LEU 00.0220.00718.4760.1350.1350.0000.0000.0000.000
189A860THR 00.0420.00917.4220.1290.1290.0000.0000.0000.000
190A861LYS 10.7850.91017.890-0.929-0.9290.0000.0000.0000.000
191A862LEU 00.0380.02813.4870.0720.0720.0000.0000.0000.000
192A863LEU 00.0260.02913.3270.2570.2570.0000.0000.0000.000
193A864ASP -1-0.693-0.81713.2111.2991.2990.0000.0000.0000.000
194A865SER 0-0.081-0.04013.2220.1280.1280.0000.0000.0000.000
195A866VAL 00.0510.0307.6420.1810.1810.0000.0000.0000.000
196A867GLN 00.0260.0309.1060.3510.3510.0000.0000.0000.000
197A868PRO 00.0070.01111.302-0.004-0.0040.0000.0000.0000.000
198A869ILE 00.0170.0125.821-0.055-0.0550.0000.0000.0000.000
199A870ALA 0-0.0020.0106.9650.4890.4890.0000.0000.0000.000
200A871ARG 10.8070.9157.974-0.933-0.9330.0000.0000.0000.000
201A872GLU -1-0.696-0.7929.2881.5171.5170.0000.0000.0000.000
202A873LEU 0-0.010-0.0012.962-1.893-0.2720.226-0.524-1.3240.003
203A874HIS 00.0320.0084.851-0.655-0.514-0.001-0.004-0.1360.000
204A875GLN 00.0000.0206.997-0.598-0.5980.0000.0000.0000.000
205A876PHE 0-0.0070.0142.765-1.018-0.2620.162-0.134-0.7840.000
206A877THR 0-0.024-0.0352.311-0.776-1.9433.702-0.484-2.051-0.002
207A878PHE 00.0050.0084.393-0.919-0.8050.000-0.021-0.0930.000
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