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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: 7J55K

Calculation Name: 4OHA-A-MD59-10400ps

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 -12766746.587321
FMO2-HF: Nuclear repulsion 12527473.821483
FMO2-HF: Total energy -239272.765838
FMO2-MP2: Total energy -239911.064271


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.
-93.275-56.44855.139-27.807-64.159-0.016


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.
-93.275-56.44855.139-27.807-64.1590.016
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 : 0.016 / q_NPA : 0.008
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 00.0340.00226.534-0.011-0.0110.0000.0000.0000.000
2A673PHE 0-0.034-0.01620.5290.0450.0450.0000.0000.0000.000
3A674LEU 0-0.005-0.01120.2050.0630.0630.0000.0000.0000.000
4A675ASN 00.0170.02621.2920.0960.0960.0000.0000.0000.000
5A676VAL 00.0190.01620.7490.0020.0020.0000.0000.0000.000
6A677LEU 0-0.019-0.01417.1400.0270.0270.0000.0000.0000.000
7A678GLU -1-0.699-0.75916.7410.9320.9320.0000.0000.0000.000
8A679ALA 0-0.0090.01317.9510.0160.0160.0000.0000.0000.000
9A680ILE 0-0.030-0.00615.958-0.066-0.0660.0000.0000.0000.000
10A681GLU -1-0.714-0.77911.0212.5072.5070.0000.0000.0000.000
11A682PRO 0-0.0190.0129.962-0.181-0.1810.0000.0000.0000.000
12A683GLY 00.0220.03811.5110.3300.3300.0000.0000.0000.000
13A684VAL 0-0.0120.0059.8150.2950.2950.0000.0000.0000.000
14A685VAL 0-0.042-0.0106.724-0.528-0.5280.0000.0000.0000.000
15A686CYS 0-0.0010.0036.9220.3550.3550.0000.0000.0000.000
16A687ALA 0-0.005-0.0106.115-0.765-0.7650.0000.0000.0000.000
17A688GLY 00.0350.0387.493-0.669-0.6690.0000.0000.0000.000
18A689HIS 10.8540.9279.2372.5452.5450.0000.0000.0000.000
19A690ASP -1-0.704-0.79311.262-0.708-0.7080.0000.0000.0000.000
20A691ASN 00.001-0.01912.175-0.076-0.0760.0000.0000.0000.000
21A692ASN 0-0.0340.01315.7890.2690.2690.0000.0000.0000.000
22A693GLN 00.0830.06517.204-0.037-0.0370.0000.0000.0000.000
23A694PRO 00.0350.04117.561-0.045-0.0450.0000.0000.0000.000
24A695ASP -1-0.758-0.81813.698-1.052-1.0520.0000.0000.0000.000
25A696SER 0-0.0030.00713.5140.1130.1130.0000.0000.0000.000
26A697PHE 00.0530.0207.502-0.436-0.4360.0000.0000.0000.000
27A698ALA 00.0330.0138.853-0.701-0.7010.0000.0000.0000.000
28A699ALA 00.0360.0339.489-0.846-0.8460.0000.0000.0000.000
29A700LEU 0-0.035-0.0128.283-0.455-0.4550.0000.0000.0000.000
30A701LEU 00.0110.0203.249-2.116-1.6830.029-0.064-0.3970.000
31A702SER 00.0090.0204.559-3.727-3.598-0.001-0.009-0.1190.000
32A703SER 00.0450.0316.586-0.583-0.5830.0000.0000.0000.000
33A704LEU 0-0.0290.0002.523-4.444-1.1201.993-1.022-4.2940.005
34A705ASN 0-0.0330.0071.964-32.556-28.4898.619-5.580-7.106-0.076
35A706GLU -1-0.710-0.7983.707-3.202-2.9470.0060.029-0.2900.000
36A707LEU 0-0.027-0.0142.256-2.067-0.2751.924-0.745-2.9710.000
37A708GLY 00.0300.0083.005-0.4301.1440.332-0.699-1.207-0.004
38A709GLU -1-0.700-0.8453.5440.4280.6510.0400.029-0.2920.000
39A710ARG 10.8030.8656.5614.7764.7760.0000.0000.0000.000
40A711GLN 00.013-0.0181.902-1.434-2.3668.411-2.708-4.7710.008
41A712LEU 0-0.0220.0046.3821.4211.4210.0000.0000.0000.000
42A713VAL 00.0260.0118.9780.6750.6750.0000.0000.0000.000
43A714HIS 10.8340.9089.2600.5620.5620.0000.0000.0000.000
44A715VAL 00.0110.0087.7380.2990.2990.0000.0000.0000.000
45A716VAL 00.0060.00110.6660.1210.1210.0000.0000.0000.000
46A717LYS 10.8140.90414.1480.5930.5930.0000.0000.0000.000
47A718TRP 00.0080.00312.2280.1070.1070.0000.0000.0000.000
48A719ALA 00.0250.00714.2310.0000.0000.0000.0000.0000.000
49A720LYS 10.8370.91315.7730.1930.1930.0000.0000.0000.000
50A721ALA 0-0.0080.01817.974-0.054-0.0540.0000.0000.0000.000
51A722LEU 00.0070.02115.4290.0110.0110.0000.0000.0000.000
52A723PRO 00.0080.01119.499-0.082-0.0820.0000.0000.0000.000
53A724GLY 00.0690.03022.6120.0560.0560.0000.0000.0000.000
54A725PHE 0-0.027-0.00317.650-0.015-0.0150.0000.0000.0000.000
55A726ARG 10.8110.89522.071-0.251-0.2510.0000.0000.0000.000
56A727ASN 00.0300.02324.756-0.009-0.0090.0000.0000.0000.000
57A728LEU 00.0090.02920.933-0.018-0.0180.0000.0000.0000.000
58A729HIS 10.9180.97625.067-0.072-0.0720.0000.0000.0000.000
59A730VAL 00.0410.01522.6940.0190.0190.0000.0000.0000.000
60A731ASP -1-0.713-0.82821.278-0.120-0.1200.0000.0000.0000.000
61A732ASP -1-0.779-0.85020.0370.1700.1700.0000.0000.0000.000
62A733GLN 0-0.0080.01019.4740.0350.0350.0000.0000.0000.000
63A734MET 0-0.0300.00616.9680.0060.0060.0000.0000.0000.000
64A735ALA 00.0310.01615.377-0.003-0.0030.0000.0000.0000.000
65A736VAL 0-0.015-0.00414.8960.0720.0720.0000.0000.0000.000
66A737ILE 00.0210.02912.2040.2470.2470.0000.0000.0000.000
67A738GLN 0-0.011-0.01110.7660.2930.2930.0000.0000.0000.000
68A739TYR 00.0010.0089.975-0.044-0.0440.0000.0000.0000.000
69A740SER 0-0.005-0.01910.6020.2900.2900.0000.0000.0000.000
70A741TRP 00.0380.0142.8530.3301.1420.194-0.163-0.844-0.001
71A742MET 00.0040.0162.460-1.2071.3220.988-0.940-2.5770.009
72A743GLY 00.0400.0113.8832.0552.2030.001-0.020-0.1290.000
73A744LEU 0-0.033-0.0176.2880.4960.4960.0000.0000.0000.000
74A745MET 0-0.0270.0252.447-6.087-2.2534.046-1.970-5.9100.020
75A746VAL 0-0.0080.0022.653-0.0563.3691.898-1.785-3.5370.011
76A747PHE 0-0.011-0.0153.446-1.077-0.9140.0650.060-0.2890.002
77A748ALA 00.0180.0114.787-1.019-0.997-0.001-0.006-0.0150.000
78A749MET 0-0.0240.0162.494-7.015-3.3313.213-2.080-4.8170.018
79A750GLY 00.0530.0254.558-2.376-2.1970.000-0.029-0.1490.000
80A751TRP 00.0250.0037.245-0.910-0.9100.0000.0000.0000.000
81A752ARG 10.8120.9052.701-13.740-12.2921.017-0.747-1.7190.008
82A753SER 0-0.002-0.0176.986-0.902-0.9020.0000.0000.0000.000
83A754PHE 0-0.0390.0109.470-0.635-0.6350.0000.0000.0000.000
84A755THR 00.0370.01211.804-0.388-0.3880.0000.0000.0000.000
85A756ASN 00.0000.02810.6550.0680.0680.0000.0000.0000.000
86A757VAL 00.0020.01511.163-0.311-0.3110.0000.0000.0000.000
87A758ASN 00.0200.03813.976-0.007-0.0070.0000.0000.0000.000
88A759SER 0-0.007-0.02311.722-0.006-0.0060.0000.0000.0000.000
89A760ARG 10.7620.88912.501-0.708-0.7080.0000.0000.0000.000
90A761MET 0-0.062-0.01811.243-0.286-0.2860.0000.0000.0000.000
91A762LEU 0-0.0030.0026.0010.2230.2230.0000.0000.0000.000
92A763TYR 00.024-0.0026.616-0.760-0.7600.0000.0000.0000.000
93A764PHE 00.0090.0012.477-3.7860.1466.572-2.741-7.7630.018
94A765ALA 00.0410.0303.2521.7111.4040.1321.088-0.914-0.001
95A766PRO 00.0560.0355.967-0.251-0.2510.0000.0000.0000.000
96A767ASP -1-0.756-0.8329.032-1.611-1.6110.0000.0000.0000.000
97A768LEU 0-0.032-0.0135.007-0.758-0.7580.0000.0000.0000.000
98A769VAL 00.0220.0206.5891.0841.0840.0000.0000.0000.000
99A770PHE 00.004-0.0128.058-0.575-0.5750.0000.0000.0000.000
100A771ASN 00.0530.02110.0260.3310.3310.0000.0000.0000.000
101A772GLU -1-0.686-0.80212.7420.8340.8340.0000.0000.0000.000
102A773TYR 0-0.027-0.01414.436-0.050-0.0500.0000.0000.0000.000
103A774ARG 10.8150.89111.2600.5310.5310.0000.0000.0000.000
104A775MET 0-0.0330.0069.441-0.177-0.1770.0000.0000.0000.000
105A776HIS 10.8420.92310.9440.0610.0610.0000.0000.0000.000
106A777LYS 10.8220.91712.2100.6050.6050.0000.0000.0000.000
107A778SER 00.022-0.0206.704-0.147-0.1470.0000.0000.0000.000
108A779ARG 10.7820.8727.3190.9920.9920.0000.0000.0000.000
109A780MET 00.0020.0243.200-1.701-0.7580.099-0.292-0.7500.002
110A781TYR 0-0.015-0.0098.0700.6670.6670.0000.0000.0000.000
111A782SER 0-0.018-0.02910.8210.2220.2220.0000.0000.0000.000
112A783GLN 00.0290.0106.287-0.126-0.1260.0000.0000.0000.000
113A784CYS 0-0.019-0.0076.7200.6500.6500.0000.0000.0000.000
114A785VAL 00.0330.0177.6680.1930.1930.0000.0000.0000.000
115A786ARG 10.7980.8969.127-1.883-1.8830.0000.0000.0000.000
116A787MET 00.0030.0173.129-1.0850.6240.502-0.838-1.3730.008
117A788ARG 10.8560.9107.493-1.410-1.4100.0000.0000.0000.000
118A789HIS 10.8480.93010.139-1.855-1.8550.0000.0000.0000.000
119A790LEU 00.009-0.0057.397-0.141-0.1410.0000.0000.0000.000
120A791SER 00.013-0.0218.9510.0300.0300.0000.0000.0000.000
121A792GLN 00.0330.03010.572-0.415-0.4150.0000.0000.0000.000
122A793GLU -1-0.705-0.81213.7601.2161.2160.0000.0000.0000.000
123A794PHE 0-0.0040.0149.508-0.215-0.2150.0000.0000.0000.000
124A795GLY 00.0430.04315.052-0.172-0.1720.0000.0000.0000.000
125A796TRP 0-0.010-0.00916.723-0.101-0.1010.0000.0000.0000.000
126A797LEU 0-0.0280.00117.098-0.142-0.1420.0000.0000.0000.000
127A798GLN 0-0.0070.03219.902-0.091-0.0910.0000.0000.0000.000
128A799ILE 0-0.0340.00815.799-0.076-0.0760.0000.0000.0000.000
129A800THR 00.0330.01018.0210.0540.0540.0000.0000.0000.000
130A801PRO 00.0140.00416.2510.1240.1240.0000.0000.0000.000
131A802GLN 00.0280.01016.6650.1570.1570.0000.0000.0000.000
132A803GLU -1-0.702-0.81018.6361.1611.1610.0000.0000.0000.000
133A804PHE 00.0150.0089.2770.0430.0430.0000.0000.0000.000
134A805LEU 0-0.0130.00313.7870.1780.1780.0000.0000.0000.000
135A806CYS 0-0.0130.00215.213-0.036-0.0360.0000.0000.0000.000
136A807MET 0-0.054-0.01614.386-0.056-0.0560.0000.0000.0000.000
137A808LYS 10.8100.8748.652-2.610-2.6100.0000.0000.0000.000
138A809ALA 00.0120.00412.446-0.008-0.0080.0000.0000.0000.000
139A810LEU 00.0010.00015.146-0.116-0.1160.0000.0000.0000.000
140A811LEU 0-0.0040.0159.188-0.079-0.0790.0000.0000.0000.000
141A812LEU 00.0040.02012.764-0.008-0.0080.0000.0000.0000.000
142A813PHE 0-0.0130.00313.803-0.211-0.2110.0000.0000.0000.000
143A814SER 00.0200.01014.001-0.089-0.0890.0000.0000.0000.000
144A815ILE 0-0.038-0.00512.4240.0490.0490.0000.0000.0000.000
145A816ILE 00.0060.02815.707-0.076-0.0760.0000.0000.0000.000
146A817PRO 00.0240.02418.7870.0140.0140.0000.0000.0000.000
147A818VAL 0-0.015-0.00220.2490.0110.0110.0000.0000.0000.000
148A819ASP -1-0.721-0.77423.1350.1120.1120.0000.0000.0000.000
149A820GLY 0-0.0060.02023.681-0.020-0.0200.0000.0000.0000.000
150A821LEU 00.0070.00819.955-0.049-0.0490.0000.0000.0000.000
151A822LYS 10.8240.91023.5260.0370.0370.0000.0000.0000.000
152A823ASN 0-0.0050.01826.271-0.027-0.0270.0000.0000.0000.000
153A824GLN 00.0430.01423.1410.0070.0070.0000.0000.0000.000
154A825LYS 10.8270.91126.507-0.172-0.1720.0000.0000.0000.000
155A826PHE 00.0110.01527.2160.0300.0300.0000.0000.0000.000
156A827PHE 00.0380.02018.6890.0270.0270.0000.0000.0000.000
157A828ASP -1-0.719-0.81123.6470.5090.5090.0000.0000.0000.000
158A829GLU -1-0.697-0.75425.6230.4340.4340.0000.0000.0000.000
159A830LEU 00.0210.02721.6820.0310.0310.0000.0000.0000.000
160A831ARG 10.8110.87618.324-0.884-0.8840.0000.0000.0000.000
161A832MET 0-0.085-0.01722.2680.0490.0490.0000.0000.0000.000
162A833ASN 00.0220.02325.026-0.001-0.0010.0000.0000.0000.000
163A834TYR 00.001-0.01619.2420.0570.0570.0000.0000.0000.000
164A835ILE 0-0.0100.01421.4280.0940.0940.0000.0000.0000.000
165A836LYS 10.8260.90723.160-0.461-0.4610.0000.0000.0000.000
166A837GLU -1-0.690-0.80023.1260.5970.5970.0000.0000.0000.000
167A838LEU 0-0.0020.00619.0300.0130.0130.0000.0000.0000.000
168A839ASP -1-0.719-0.81022.9220.6980.6980.0000.0000.0000.000
169A840ARG 10.7890.89326.266-0.576-0.5760.0000.0000.0000.000
170A841ILE 0-0.014-0.00221.786-0.030-0.0300.0000.0000.0000.000
171A842ILE 0-0.040-0.01023.001-0.002-0.0020.0000.0000.0000.000
172A843ALA 00.0330.00326.067-0.024-0.0240.0000.0000.0000.000
173A844CYS 0-0.097-0.02827.190-0.040-0.0400.0000.0000.0000.000
174A845LYS 10.8380.92725.664-0.701-0.7010.0000.0000.0000.000
175A846ARG 10.8330.91423.783-0.888-0.8880.0000.0000.0000.000
176A847LYS 10.8390.91730.969-0.434-0.4340.0000.0000.0000.000
177A848ASN 00.0140.01033.656-0.029-0.0290.0000.0000.0000.000
178A849PRO 00.0270.06434.375-0.002-0.0020.0000.0000.0000.000
179A850THR 00.039-0.00132.2840.0220.0220.0000.0000.0000.000
180A851SER 0-0.0140.01231.0420.0340.0340.0000.0000.0000.000
181A852CYS 00.0070.03428.7200.0550.0550.0000.0000.0000.000
182A853SER 00.0330.01427.4460.0450.0450.0000.0000.0000.000
183A854ARG 10.8180.89227.049-0.643-0.6430.0000.0000.0000.000
184A855ARG 10.7740.87321.366-1.031-1.0310.0000.0000.0000.000
185A856PHE 00.0510.02322.9690.0980.0980.0000.0000.0000.000
186A857TYR 0-0.050-0.00422.3490.0630.0630.0000.0000.0000.000
187A858GLN 00.0250.01121.0520.1010.1010.0000.0000.0000.000
188A859LEU 00.0370.01918.3210.1390.1390.0000.0000.0000.000
189A860THR 00.0400.00917.3290.1310.1310.0000.0000.0000.000
190A861LYS 10.7350.89317.867-0.920-0.9200.0000.0000.0000.000
191A862LEU 00.0730.04813.4580.0830.0830.0000.0000.0000.000
192A863LEU 00.0310.02713.3500.2710.2710.0000.0000.0000.000
193A864ASP -1-0.696-0.81213.1121.3671.3670.0000.0000.0000.000
194A865SER 0-0.077-0.03613.2350.1260.1260.0000.0000.0000.000
195A866VAL 00.0630.0407.6140.1760.1760.0000.0000.0000.000
196A867GLN 00.0180.0279.1420.3810.3810.0000.0000.0000.000
197A868PRO 0-0.0040.00711.3840.0090.0090.0000.0000.0000.000
198A869ILE 00.0370.0255.940-0.113-0.1130.0000.0000.0000.000
199A870ALA 00.0030.0156.9090.4730.4730.0000.0000.0000.000
200A871ARG 10.8110.9097.928-0.964-0.9640.0000.0000.0000.000
201A872GLU -1-0.718-0.7999.2931.4271.4270.0000.0000.0000.000
202A873LEU 00.0260.0142.907-1.993-0.5810.196-0.462-1.1460.003
203A874HIS 00.0260.0184.473-0.306-0.116-0.001-0.013-0.1760.000
204A875GLN 00.0170.0116.762-0.631-0.6310.0000.0000.0000.000
205A876PHE 0-0.0350.0112.953-1.084-0.3710.120-0.114-0.7190.001
206A877THR 0-0.041-0.0402.256-0.896-1.8403.568-0.488-2.1370.000
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