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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: 4N8ZN

Calculation Name: 4OHA-A-MD59-10700ps

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 -12781856.339632
FMO2-HF: Nuclear repulsion 12542508.053765
FMO2-HF: Total energy -239348.285866
FMO2-MP2: Total energy -239986.801491


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.
-96.452-59.90161.974-31.173-67.349-0.033


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.
-96.452-59.90161.974-31.173-67.3490.033
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 : 0.032 / q_NPA : -0.011
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 10.7480.86826.843-0.631-0.6310.0000.0000.0000.000
2A673PHE 00.0750.03120.5710.0300.0300.0000.0000.0000.000
3A674LEU 00.0420.00820.4150.0670.0670.0000.0000.0000.000
4A675ASN 00.0200.03421.4600.1040.1040.0000.0000.0000.000
5A676VAL 00.0210.02620.8700.0090.0090.0000.0000.0000.000
6A677LEU 00.0060.00117.2380.0410.0410.0000.0000.0000.000
7A678GLU -1-0.685-0.76316.8931.1341.1340.0000.0000.0000.000
8A679ALA 00.0110.02017.9460.0510.0510.0000.0000.0000.000
9A680ILE 00.0010.02516.141-0.049-0.0490.0000.0000.0000.000
10A681GLU -1-0.721-0.79011.0612.8432.8430.0000.0000.0000.000
11A682PRO 00.0190.03010.109-0.229-0.2290.0000.0000.0000.000
12A683GLY 00.0560.05011.9050.2700.2700.0000.0000.0000.000
13A684VAL 0-0.014-0.0039.9070.3140.3140.0000.0000.0000.000
14A685VAL 0-0.055-0.0046.884-0.546-0.5460.0000.0000.0000.000
15A686CYS 00.0000.0037.0770.5690.5690.0000.0000.0000.000
16A687ALA 00.005-0.0016.289-0.542-0.5420.0000.0000.0000.000
17A688GLY 00.0570.0497.745-0.603-0.6030.0000.0000.0000.000
18A689HIS 10.8090.9279.4101.9341.9340.0000.0000.0000.000
19A690ASP -1-0.703-0.79511.356-0.469-0.4690.0000.0000.0000.000
20A691ASN 00.000-0.02412.654-0.084-0.0840.0000.0000.0000.000
21A692ASN 0-0.0450.00316.1810.1960.1960.0000.0000.0000.000
22A693GLN 00.0530.06716.983-0.070-0.0700.0000.0000.0000.000
23A694PRO 00.0150.03217.705-0.002-0.0020.0000.0000.0000.000
24A695ASP -1-0.779-0.81813.395-0.795-0.7950.0000.0000.0000.000
25A696SER 00.0050.01413.2200.0160.0160.0000.0000.0000.000
26A697PHE 00.0400.0177.343-0.331-0.3310.0000.0000.0000.000
27A698ALA 00.0420.0168.610-0.707-0.7070.0000.0000.0000.000
28A699ALA 00.0170.0118.724-0.757-0.7570.0000.0000.0000.000
29A700LEU 0-0.026-0.0077.885-0.389-0.3890.0000.0000.0000.000
30A701LEU 00.0160.0173.030-1.394-0.8410.123-0.097-0.5800.000
31A702SER 00.0170.0223.780-4.282-4.0430.002-0.078-0.1620.000
32A703SER 00.0160.0035.680-0.610-0.6100.0000.0000.0000.000
33A704LEU 0-0.037-0.0052.397-4.440-0.7472.765-1.436-5.0220.015
34A705ASN 0-0.0060.0411.730-34.306-35.49718.055-7.992-8.873-0.067
35A706GLU -1-0.702-0.7833.128-1.895-2.2380.1260.748-0.5310.001
36A707LEU 0-0.024-0.0132.294-1.8200.0931.604-0.688-2.8290.001
37A708GLY 00.0250.0062.907-0.9950.6300.367-0.761-1.230-0.005
38A709GLU -1-0.718-0.8463.301-0.126-0.0500.0750.171-0.3220.000
39A710ARG 10.7820.8736.5813.3563.3560.0000.0000.0000.000
40A711GLN 00.015-0.0142.401-0.7811.3633.169-1.681-3.6330.001
41A712LEU 0-0.0080.0166.3421.1041.1040.0000.0000.0000.000
42A713VAL 00.0070.0108.8780.4910.4910.0000.0000.0000.000
43A714HIS 10.8120.8949.308-0.051-0.0510.0000.0000.0000.000
44A715VAL 00.0130.0107.8350.2460.2460.0000.0000.0000.000
45A716VAL 00.0150.00610.8580.0450.0450.0000.0000.0000.000
46A717LYS 10.8240.91514.3200.0680.0680.0000.0000.0000.000
47A718TRP 0-0.009-0.00412.2690.0870.0870.0000.0000.0000.000
48A719ALA 00.0280.00814.291-0.012-0.0120.0000.0000.0000.000
49A720LYS 10.8260.91315.879-0.056-0.0560.0000.0000.0000.000
50A721ALA 0-0.0010.02718.198-0.053-0.0530.0000.0000.0000.000
51A722LEU 00.0080.01515.3130.0270.0270.0000.0000.0000.000
52A723PRO 0-0.034-0.01419.449-0.090-0.0900.0000.0000.0000.000
53A724GLY 00.0860.05722.8650.0390.0390.0000.0000.0000.000
54A725PHE 0-0.0030.00817.801-0.027-0.0270.0000.0000.0000.000
55A726ARG 10.8150.89622.060-0.358-0.3580.0000.0000.0000.000
56A727ASN 00.0400.01424.763-0.019-0.0190.0000.0000.0000.000
57A728LEU 00.0180.02821.107-0.031-0.0310.0000.0000.0000.000
58A729HIS 10.8940.97125.224-0.089-0.0890.0000.0000.0000.000
59A730VAL 00.0440.02222.4300.0260.0260.0000.0000.0000.000
60A731ASP -1-0.693-0.82121.309-0.069-0.0690.0000.0000.0000.000
61A732ASP -1-0.754-0.82920.4580.1930.1930.0000.0000.0000.000
62A733GLN 00.0120.01919.7490.0400.0400.0000.0000.0000.000
63A734MET 0-0.012-0.00716.9090.0490.0490.0000.0000.0000.000
64A735ALA 00.0130.02015.425-0.005-0.0050.0000.0000.0000.000
65A736VAL 0-0.001-0.00315.0690.0730.0730.0000.0000.0000.000
66A737ILE 00.0160.02012.3530.2770.2770.0000.0000.0000.000
67A738GLN 0-0.003-0.00110.9640.2960.2960.0000.0000.0000.000
68A739TYR 00.0070.00910.194-0.003-0.0030.0000.0000.0000.000
69A740SER 00.0060.00710.6050.2730.2730.0000.0000.0000.000
70A741TRP 00.0150.0112.6550.4111.3020.291-0.140-1.0420.000
71A742MET 00.0060.0142.452-1.3060.7541.595-0.950-2.7050.013
72A743GLY 00.0250.0044.1771.9802.061-0.001-0.005-0.0750.000
73A744LEU 0-0.040-0.0216.5940.4740.4740.0000.0000.0000.000
74A745MET 0-0.065-0.0022.432-6.291-2.9045.844-1.949-7.2820.017
75A746VAL 00.0360.0222.6431.6964.6212.670-1.656-3.9380.010
76A747PHE 00.006-0.0033.403-1.140-1.0030.0710.086-0.2940.002
77A748ALA 0-0.012-0.0064.917-0.991-0.975-0.001-0.005-0.0090.000
78A749MET 0-0.0260.0132.509-6.970-3.4812.792-1.972-4.3090.018
79A750GLY 00.0550.0294.610-2.361-2.2080.000-0.023-0.1300.000
80A751TRP 00.0270.0087.475-0.941-0.9410.0000.0000.0000.000
81A752ARG 10.7990.9142.628-16.312-14.8631.105-0.831-1.7230.010
82A753SER 00.002-0.0187.032-0.910-0.9100.0000.0000.0000.000
83A754PHE 0-0.082-0.0039.630-0.681-0.6810.0000.0000.0000.000
84A755THR 00.020-0.00411.912-0.377-0.3770.0000.0000.0000.000
85A756ASN 0-0.0280.01310.4020.0590.0590.0000.0000.0000.000
86A757VAL 00.0220.01711.453-0.312-0.3120.0000.0000.0000.000
87A758ASN 00.0080.03314.241-0.065-0.0650.0000.0000.0000.000
88A759SER 00.006-0.01211.914-0.046-0.0460.0000.0000.0000.000
89A760ARG 10.8280.93412.987-0.889-0.8890.0000.0000.0000.000
90A761MET 0-0.044-0.01111.548-0.270-0.2700.0000.0000.0000.000
91A762LEU 0-0.0020.0035.4190.2090.2090.0000.0000.0000.000
92A763TYR 00.015-0.0106.883-0.823-0.8230.0000.0000.0000.000
93A764PHE 00.0190.0092.670-3.5501.2273.857-2.331-6.3030.019
94A765ALA 00.0410.0263.3821.5682.2390.079-0.013-0.736-0.001
95A766PRO 00.0300.0256.162-0.385-0.3850.0000.0000.0000.000
96A767ASP -1-0.751-0.8359.300-0.607-0.6070.0000.0000.0000.000
97A768LEU 0-0.029-0.0135.292-0.619-0.6190.0000.0000.0000.000
98A769VAL 00.0280.0207.1041.0221.0220.0000.0000.0000.000
99A770PHE 00.012-0.0047.801-0.539-0.5390.0000.0000.0000.000
100A771ASN 00.0460.02710.3610.2880.2880.0000.0000.0000.000
101A772GLU -1-0.707-0.81912.5220.8010.8010.0000.0000.0000.000
102A773TYR 0-0.0230.00314.110-0.112-0.1120.0000.0000.0000.000
103A774ARG 10.8310.88511.2570.0290.0290.0000.0000.0000.000
104A775MET 0-0.0290.0169.315-0.285-0.2850.0000.0000.0000.000
105A776HIS 10.8170.91610.6760.1320.1320.0000.0000.0000.000
106A777LYS 10.8210.92911.8770.7530.7530.0000.0000.0000.000
107A778SER 00.033-0.0146.530-0.175-0.1750.0000.0000.0000.000
108A779ARG 10.8210.9087.2081.3121.3120.0000.0000.0000.000
109A780MET 00.0230.0383.738-1.378-0.7290.019-0.111-0.5580.000
110A781TYR 0-0.0020.0058.0040.7460.7460.0000.0000.0000.000
111A782SER 00.005-0.01810.7190.2110.2110.0000.0000.0000.000
112A783GLN 00.0700.0426.184-0.024-0.0240.0000.0000.0000.000
113A784CYS 0-0.029-0.0186.7500.7780.7780.0000.0000.0000.000
114A785VAL 00.0280.0147.6790.3070.3070.0000.0000.0000.000
115A786ARG 10.7750.8779.269-1.525-1.5250.0000.0000.0000.000
116A787MET 0-0.0020.0143.278-0.7700.8890.574-0.822-1.4100.008
117A788ARG 10.8560.9117.414-1.382-1.3820.0000.0000.0000.000
118A789HIS 10.7880.9059.933-1.872-1.8720.0000.0000.0000.000
119A790LEU 00.0250.0097.497-0.160-0.1600.0000.0000.0000.000
120A791SER 00.010-0.0209.1820.0220.0220.0000.0000.0000.000
121A792GLN 0-0.007-0.00310.809-0.435-0.4350.0000.0000.0000.000
122A793GLU -1-0.674-0.77413.8951.2841.2840.0000.0000.0000.000
123A794PHE 00.0220.0169.637-0.243-0.2430.0000.0000.0000.000
124A795GLY 00.0170.03615.050-0.164-0.1640.0000.0000.0000.000
125A796TRP 0-0.035-0.02717.055-0.131-0.1310.0000.0000.0000.000
126A797LEU 00.0130.01417.386-0.152-0.1520.0000.0000.0000.000
127A798GLN 0-0.0250.02219.977-0.086-0.0860.0000.0000.0000.000
128A799ILE 00.0030.02215.533-0.084-0.0840.0000.0000.0000.000
129A800THR 00.0340.02218.1780.0840.0840.0000.0000.0000.000
130A801PRO 00.0380.01616.4110.1470.1470.0000.0000.0000.000
131A802GLN 00.0080.00916.6940.1360.1360.0000.0000.0000.000
132A803GLU -1-0.676-0.80818.5331.2891.2890.0000.0000.0000.000
133A804PHE 00.0290.0139.4030.0490.0490.0000.0000.0000.000
134A805LEU 0-0.0180.00013.8150.1620.1620.0000.0000.0000.000
135A806CYS 0-0.0080.00115.216-0.043-0.0430.0000.0000.0000.000
136A807MET 0-0.033-0.00714.364-0.070-0.0700.0000.0000.0000.000
137A808LYS 10.8000.8708.715-2.865-2.8650.0000.0000.0000.000
138A809ALA 0-0.002-0.00512.3480.0080.0080.0000.0000.0000.000
139A810LEU 00.0090.01215.041-0.120-0.1200.0000.0000.0000.000
140A811LEU 0-0.0140.0109.408-0.092-0.0920.0000.0000.0000.000
141A812LEU 0-0.0040.01812.8480.0110.0110.0000.0000.0000.000
142A813PHE 00.0070.00413.945-0.209-0.2090.0000.0000.0000.000
143A814SER 00.0000.00714.045-0.101-0.1010.0000.0000.0000.000
144A815ILE 0-0.010-0.00412.4600.0520.0520.0000.0000.0000.000
145A816ILE 00.0200.02515.801-0.052-0.0520.0000.0000.0000.000
146A817PRO 00.0360.02018.9040.0040.0040.0000.0000.0000.000
147A818VAL 0-0.0010.00620.1730.0210.0210.0000.0000.0000.000
148A819ASP -1-0.737-0.77322.9760.0430.0430.0000.0000.0000.000
149A820GLY 00.0000.02623.845-0.023-0.0230.0000.0000.0000.000
150A821LEU 0-0.0010.00820.473-0.052-0.0520.0000.0000.0000.000
151A822LYS 10.8400.91923.9920.0400.0400.0000.0000.0000.000
152A823ASN 0-0.0340.00426.432-0.028-0.0280.0000.0000.0000.000
153A824GLN 00.0010.00123.3910.0110.0110.0000.0000.0000.000
154A825LYS 10.8280.92626.544-0.183-0.1830.0000.0000.0000.000
155A826PHE 0-0.0120.00727.2990.0350.0350.0000.0000.0000.000
156A827PHE 00.0230.01618.8140.0370.0370.0000.0000.0000.000
157A828ASP -1-0.699-0.79523.5990.5260.5260.0000.0000.0000.000
158A829GLU -1-0.683-0.76825.5840.4750.4750.0000.0000.0000.000
159A830LEU 0-0.0200.01021.5340.0300.0300.0000.0000.0000.000
160A831ARG 10.8120.87618.220-0.938-0.9380.0000.0000.0000.000
161A832MET 0-0.0160.02122.1400.0560.0560.0000.0000.0000.000
162A833ASN 0-0.004-0.01725.270-0.007-0.0070.0000.0000.0000.000
163A834TYR 00.0480.01218.9180.0090.0090.0000.0000.0000.000
164A835ILE 00.0000.01421.4120.0850.0850.0000.0000.0000.000
165A836LYS 10.8250.91623.057-0.520-0.5200.0000.0000.0000.000
166A837GLU -1-0.728-0.80522.9430.6900.6900.0000.0000.0000.000
167A838LEU 00.0140.01019.4100.0180.0180.0000.0000.0000.000
168A839ASP -1-0.695-0.80622.8190.7540.7540.0000.0000.0000.000
169A840ARG 10.7950.90826.254-0.660-0.6600.0000.0000.0000.000
170A841ILE 0-0.010-0.00721.724-0.028-0.0280.0000.0000.0000.000
171A842ILE 0-0.023-0.00522.929-0.006-0.0060.0000.0000.0000.000
172A843ALA 00.0290.01025.858-0.030-0.0300.0000.0000.0000.000
173A844CYS 0-0.0440.00327.155-0.048-0.0480.0000.0000.0000.000
174A845LYS 10.8350.89625.325-0.797-0.7970.0000.0000.0000.000
175A846ARG 10.7670.88423.508-0.982-0.9820.0000.0000.0000.000
176A847LYS 10.8180.92530.803-0.484-0.4840.0000.0000.0000.000
177A848ASN 00.0180.01933.491-0.032-0.0320.0000.0000.0000.000
178A849PRO 00.0110.04034.0810.0010.0010.0000.0000.0000.000
179A850THR 00.035-0.00432.3700.0280.0280.0000.0000.0000.000
180A851SER 0-0.0030.00731.0070.0340.0340.0000.0000.0000.000
181A852CYS 0-0.0060.01528.5500.0600.0600.0000.0000.0000.000
182A853SER 00.0260.00927.3470.0590.0590.0000.0000.0000.000
183A854ARG 10.8710.91027.087-0.697-0.6970.0000.0000.0000.000
184A855ARG 10.7140.85520.985-1.131-1.1310.0000.0000.0000.000
185A856PHE 00.0620.02022.9360.1050.1050.0000.0000.0000.000
186A857TYR 0-0.042-0.00122.2680.0730.0730.0000.0000.0000.000
187A858GLN 00.0140.00421.0990.0970.0970.0000.0000.0000.000
188A859LEU 00.000-0.00418.2940.1330.1330.0000.0000.0000.000
189A860THR 00.0290.00417.2930.1370.1370.0000.0000.0000.000
190A861LYS 10.8000.92517.771-0.934-0.9340.0000.0000.0000.000
191A862LEU 00.0410.02813.3290.0820.0820.0000.0000.0000.000
192A863LEU 00.0230.02513.2350.2990.2990.0000.0000.0000.000
193A864ASP -1-0.710-0.82813.1951.3981.3980.0000.0000.0000.000
194A865SER 0-0.065-0.02812.8230.1470.1470.0000.0000.0000.000
195A866VAL 00.0360.0257.5860.1540.1540.0000.0000.0000.000
196A867GLN 00.0020.0309.0380.4160.4160.0000.0000.0000.000
197A868PRO 00.0240.01711.2460.0330.0330.0000.0000.0000.000
198A869ILE 0-0.031-0.0035.748-0.071-0.0710.0000.0000.0000.000
199A870ALA 00.0290.0066.6910.4560.4560.0000.0000.0000.000
200A871ARG 10.7630.9127.727-0.823-0.8230.0000.0000.0000.000
201A872GLU -1-0.716-0.8059.1300.9420.9420.0000.0000.0000.000
202A873LEU 0-0.0050.0022.773-1.972-0.5980.326-0.479-1.2210.004
203A874HIS 00.0260.0064.878-0.791-0.586-0.001-0.007-0.1970.000
204A875GLN 00.0380.0276.789-0.869-0.8690.0000.0000.0000.000
205A876PHE 00.0050.0202.752-1.262-0.4420.253-0.146-0.9260.000
206A877THR 0-0.028-0.0382.240-1.572-2.0312.966-0.545-1.962-0.003
207A878PHE 0-0.0070.0104.343-1.124-1.0120.001-0.029-0.0830.000
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