FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

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FMODB ID: YQJJ2

Calculation Name: 4OKW-A-MD59-10500ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: r-bicalutamide

ligand 3-letter code: 198

PDB ID: 4OKW

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 Based on pKa values evaluated by PROPKA
Complement Complement by fitting two structures using the Gromacs program g_confrms command.
Water Crystal waters in PDB
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 2032
LigandCharge 198=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12869525.573498
FMO2-HF: Nuclear repulsion 12629413.972306
FMO2-HF: Total energy -240111.601192
FMO2-MP2: Total energy -240751.368722


3D Structure
Snapshot
 
Ligand structure

198

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.
-121.937-93.634107.497-44.045-91.753-0.065


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:198 )


Summations of interaction energy for fragment #2032(B:2703:198 )
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.
-121.937-93.634107.497-44.045-91.7530.065
Interaction energy analysis for fragmet #2032(B:2703:198 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / 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 00.019-0.01026.997-0.009-0.0090.0000.0000.0000.000
2A673PHE 0-0.044-0.01820.8120.0620.0620.0000.0000.0000.000
3A674LEU 0-0.008-0.01320.4740.0840.0840.0000.0000.0000.000
4A675ASN 00.0270.03221.3640.1300.1300.0000.0000.0000.000
5A676VAL 00.0250.03220.8920.0150.0150.0000.0000.0000.000
6A677LEU 0-0.038-0.01617.4700.0890.0890.0000.0000.0000.000
7A678GLU -1-0.702-0.79616.9871.3021.3020.0000.0000.0000.000
8A679ALA 00.0440.05518.0100.0830.0830.0000.0000.0000.000
9A680ILE 0-0.0150.00316.3390.0500.0500.0000.0000.0000.000
10A681GLU -1-0.672-0.76410.7643.2803.2800.0000.0000.0000.000
11A682PRO 0-0.0200.0139.979-0.176-0.1760.0000.0000.0000.000
12A683GLY 00.0140.03811.6790.1970.1970.0000.0000.0000.000
13A684VAL 0-0.0010.0249.9140.5320.5320.0000.0000.0000.000
14A685VAL 0-0.066-0.0096.730-0.486-0.4860.0000.0000.0000.000
15A686CYS 0-0.007-0.0027.2910.5630.5630.0000.0000.0000.000
16A687ALA 00.0080.0026.272-0.253-0.2530.0000.0000.0000.000
17A688GLY 00.0080.0157.505-0.338-0.3380.0000.0000.0000.000
18A689HIS 10.7970.9119.4211.1861.1860.0000.0000.0000.000
19A690ASP -1-0.700-0.80911.251-0.191-0.1910.0000.0000.0000.000
20A691ASN 0-0.048-0.04112.890-0.125-0.1250.0000.0000.0000.000
21A692ASN 00.0390.04316.2230.1130.1130.0000.0000.0000.000
22A693GLN 0-0.0120.04216.4020.0520.0520.0000.0000.0000.000
23A694PRO 00.0690.04317.096-0.030-0.0300.0000.0000.0000.000
24A695ASP -1-0.733-0.81213.631-0.776-0.7760.0000.0000.0000.000
25A696SER 0-0.004-0.00713.491-0.036-0.0360.0000.0000.0000.000
26A697PHE 00.0530.0117.978-0.322-0.3220.0000.0000.0000.000
27A698ALA 00.0240.0078.662-0.716-0.7160.0000.0000.0000.000
28A699ALA 0-0.0070.0139.071-0.516-0.5160.0000.0000.0000.000
29A700LEU 0-0.052-0.0148.016-0.016-0.0160.0000.0000.0000.000
30A701LEU 00.0110.0074.103-0.776-0.5430.000-0.015-0.2180.000
31A702SER 00.0010.0084.159-2.572-2.4270.000-0.025-0.1200.000
32A703SER 00.0380.0196.2010.6980.6980.0000.0000.0000.000
33A704LEU 0-0.0120.0042.255-3.4710.0652.027-1.167-4.3950.010
34A705ASN 00.0020.0301.644-33.176-36.06322.633-10.203-9.543-0.074
35A706GLU -1-0.697-0.7833.0155.4884.8410.1181.237-0.7080.001
36A707LEU 0-0.029-0.0112.440-1.0630.5781.233-0.540-2.3340.002
37A708GLY 00.0540.0192.423-3.796-1.0652.437-2.031-3.1380.005
38A709GLU -1-0.708-0.8183.1201.7441.1670.1241.196-0.7430.001
39A710ARG 10.7450.8446.270-0.240-0.2400.0000.0000.0000.000
40A711GLN 00.013-0.0172.175-2.965-3.4696.333-1.888-3.9420.008
41A712LEU 00.0370.0385.7140.1650.1650.0000.0000.0000.000
42A713VAL 0-0.057-0.0158.289-0.230-0.2300.0000.0000.0000.000
43A714HIS 10.8420.9188.986-1.718-1.7180.0000.0000.0000.000
44A715VAL 00.0340.0238.812-0.073-0.0730.0000.0000.0000.000
45A716VAL 0-0.017-0.00610.794-0.180-0.1800.0000.0000.0000.000
46A717LYS 10.7490.89113.012-0.932-0.9320.0000.0000.0000.000
47A718TRP 0-0.026-0.01312.1560.0080.0080.0000.0000.0000.000
48A719ALA 00.0350.01713.345-0.074-0.0740.0000.0000.0000.000
49A720LYS 10.8320.91215.462-0.596-0.5960.0000.0000.0000.000
50A721ALA 0-0.0010.02518.055-0.098-0.0980.0000.0000.0000.000
51A722LEU 00.0250.04316.294-0.020-0.0200.0000.0000.0000.000
52A723PRO 00.0280.02219.700-0.092-0.0920.0000.0000.0000.000
53A724GLY 00.1060.07122.1090.0240.0240.0000.0000.0000.000
54A725PHE 0-0.0010.01313.639-0.054-0.0540.0000.0000.0000.000
55A726ARG 10.8050.88919.238-0.510-0.5100.0000.0000.0000.000
56A727ASN 00.0120.01721.330-0.021-0.0210.0000.0000.0000.000
57A728LEU 0-0.0070.02616.276-0.043-0.0430.0000.0000.0000.000
58A729HIS 10.9040.97018.990-0.061-0.0610.0000.0000.0000.000
59A730VAL 00.0130.01317.2130.0140.0140.0000.0000.0000.000
60A731ASP -1-0.741-0.83715.323-0.050-0.0500.0000.0000.0000.000
61A732ASP -1-0.747-0.83913.9630.0420.0420.0000.0000.0000.000
62A733GLN 00.0100.02213.455-0.007-0.0070.0000.0000.0000.000
63A734MET 0-0.050-0.00211.5560.0580.0580.0000.0000.0000.000
64A735ALA 00.0410.0279.4830.0120.0120.0000.0000.0000.000
65A736VAL 00.0020.0068.6420.0160.0160.0000.0000.0000.000
66A737ILE 00.0030.0178.0020.1220.1220.0000.0000.0000.000
67A738GLN 0-0.016-0.0095.1650.0230.0230.0000.0000.0000.000
68A739TYR 0-0.011-0.0133.9070.3400.4670.001-0.029-0.0980.000
69A740SER 0-0.005-0.0105.977-0.113-0.1130.0000.0000.0000.000
70A741TRP 00.0130.0123.287-2.435-0.0750.386-0.549-2.1980.004
71A742MET 0-0.0090.0042.312-4.307-0.1474.398-1.908-6.6500.008
72A743GLY 00.004-0.0093.5252.7273.0220.021-0.017-0.298-0.001
73A744LEU 0-0.038-0.0236.3500.9420.9420.0000.0000.0000.000
74A745MET 0-0.0510.0032.173-4.874-2.97910.652-2.520-10.0270.017
75A746VAL 00.0260.0182.5501.7104.5692.097-1.717-3.2380.012
76A747PHE 00.013-0.0043.558-0.562-0.2550.049-0.071-0.2840.002
77A748ALA 00.0150.0045.222-0.735-0.715-0.001-0.006-0.0130.000
78A749MET 0-0.0210.0142.520-5.473-3.2402.796-1.438-3.5910.014
79A750GLY 00.0390.0254.430-2.736-2.5620.003-0.048-0.1290.000
80A751TRP 00.0240.0147.450-0.955-0.9550.0000.0000.0000.000
81A752ARG 10.8220.9072.346-17.258-17.9052.776-0.658-1.4710.008
82A753SER 00.012-0.0137.022-1.075-1.0750.0000.0000.0000.000
83A754PHE 0-0.0220.0199.538-0.718-0.7180.0000.0000.0000.000
84A755THR 0-0.022-0.00711.643-0.408-0.4080.0000.0000.0000.000
85A756ASN 0-0.0250.00410.4590.0980.0980.0000.0000.0000.000
86A757VAL 0-0.0120.00411.588-0.293-0.2930.0000.0000.0000.000
87A758ASN 00.0130.02314.336-0.159-0.1590.0000.0000.0000.000
88A759SER 00.035-0.00411.772-0.067-0.0670.0000.0000.0000.000
89A760ARG 10.7670.90012.839-0.876-0.8760.0000.0000.0000.000
90A761MET 0-0.0260.00411.889-0.337-0.3370.0000.0000.0000.000
91A762LEU 0-0.0030.0056.0570.2740.2740.0000.0000.0000.000
92A763TYR 00.0280.0017.187-1.012-1.0120.0000.0000.0000.000
93A764PHE 00.0160.0012.596-2.0571.9362.769-1.685-5.0760.014
94A765ALA 00.0370.0214.0001.6172.0920.013-0.094-0.3930.000
95A766PRO 00.0120.0166.843-0.449-0.4490.0000.0000.0000.000
96A767ASP -1-0.731-0.8139.3720.1450.1450.0000.0000.0000.000
97A768LEU 0-0.014-0.0075.245-0.570-0.5700.0000.0000.0000.000
98A769VAL 00.0060.0207.8720.6900.6900.0000.0000.0000.000
99A770PHE 00.032-0.0087.327-0.575-0.5750.0000.0000.0000.000
100A771ASN 00.0400.02110.4940.2470.2470.0000.0000.0000.000
101A772GLU -1-0.723-0.79112.8700.3410.3410.0000.0000.0000.000
102A773TYR 0-0.0120.01214.598-0.154-0.1540.0000.0000.0000.000
103A774ARG 10.8080.90011.629-0.112-0.1120.0000.0000.0000.000
104A775MET 0-0.0180.0019.137-0.395-0.3950.0000.0000.0000.000
105A776HIS 10.8090.91410.9330.4690.4690.0000.0000.0000.000
106A777LYS 10.8060.92112.3580.9070.9070.0000.0000.0000.000
107A778SER 0-0.007-0.0216.796-0.241-0.2410.0000.0000.0000.000
108A779ARG 10.8160.8887.4961.4321.4320.0000.0000.0000.000
109A780MET 00.0310.0363.672-1.294-0.7700.006-0.070-0.4610.000
110A781TYR 00.003-0.0088.4170.7450.7450.0000.0000.0000.000
111A782SER 0-0.031-0.01610.8750.2670.2670.0000.0000.0000.000
112A783GLN 00.0830.0286.5720.3660.3660.0000.0000.0000.000
113A784CYS 0-0.043-0.0216.9550.8560.8560.0000.0000.0000.000
114A785VAL 00.0150.0197.8800.4150.4150.0000.0000.0000.000
115A786ARG 10.8040.8869.195-0.444-0.4440.0000.0000.0000.000
116A787MET 0-0.0100.0023.481-0.4170.9620.504-0.671-1.2120.007
117A788ARG 10.8530.9207.566-0.760-0.7600.0000.0000.0000.000
118A789HIS 10.8150.93310.145-1.271-1.2710.0000.0000.0000.000
119A790LEU 0-0.014-0.0128.397-0.057-0.0570.0000.0000.0000.000
120A791SER 00.008-0.0309.0020.1440.1440.0000.0000.0000.000
121A792GLN 00.0150.00710.626-0.319-0.3190.0000.0000.0000.000
122A793GLU -1-0.738-0.83113.7720.9840.9840.0000.0000.0000.000
123A794PHE 00.0010.0029.513-0.199-0.1990.0000.0000.0000.000
124A795GLY 00.0320.03014.913-0.128-0.1280.0000.0000.0000.000
125A796TRP 0-0.067-0.03816.870-0.134-0.1340.0000.0000.0000.000
126A797LEU 00.0110.02417.264-0.136-0.1360.0000.0000.0000.000
127A798GLN 0-0.0100.03119.875-0.054-0.0540.0000.0000.0000.000
128A799ILE 0-0.0240.01615.757-0.066-0.0660.0000.0000.0000.000
129A800THR 00.0190.00418.0030.0650.0650.0000.0000.0000.000
130A801PRO 00.0060.00516.0530.1090.1090.0000.0000.0000.000
131A802GLN 00.0410.03016.5480.1520.1520.0000.0000.0000.000
132A803GLU -1-0.722-0.80318.7071.1111.1110.0000.0000.0000.000
133A804PHE 00.0170.0059.3290.0250.0250.0000.0000.0000.000
134A805LEU 00.0000.00913.5570.1400.1400.0000.0000.0000.000
135A806CYS 00.0210.01315.320-0.035-0.0350.0000.0000.0000.000
136A807MET 0-0.039-0.00514.398-0.095-0.0950.0000.0000.0000.000
137A808LYS 10.7960.8809.043-3.113-3.1130.0000.0000.0000.000
138A809ALA 00.0050.00212.769-0.032-0.0320.0000.0000.0000.000
139A810LEU 00.0190.00515.547-0.138-0.1380.0000.0000.0000.000
140A811LEU 0-0.0290.0139.177-0.144-0.1440.0000.0000.0000.000
141A812LEU 0-0.0050.02911.034-0.125-0.1250.0000.0000.0000.000
142A813PHE 00.0050.00812.285-0.201-0.2010.0000.0000.0000.000
143A814SER 00.009-0.00512.887-0.082-0.0820.0000.0000.0000.000
144A815ILE 0-0.029-0.0038.193-0.047-0.0470.0000.0000.0000.000
145A816ILE 00.0100.02811.4300.0120.0120.0000.0000.0000.000
146A817PRO 00.0390.02212.893-0.043-0.0430.0000.0000.0000.000
147A818VAL 0-0.044-0.00314.5240.0740.0740.0000.0000.0000.000
148A819ASP -1-0.682-0.76217.534-0.164-0.1640.0000.0000.0000.000
149A820GLY 00.0220.03318.0320.0090.0090.0000.0000.0000.000
150A821LEU 0-0.002-0.00113.770-0.052-0.0520.0000.0000.0000.000
151A822LYS 10.7730.89017.5200.1090.1090.0000.0000.0000.000
152A823ASN 0-0.041-0.01319.871-0.001-0.0010.0000.0000.0000.000
153A824GLN 00.0420.01518.3700.0100.0100.0000.0000.0000.000
154A825LYS 10.8250.91321.126-0.087-0.0870.0000.0000.0000.000
155A826PHE 00.0610.03522.3570.0290.0290.0000.0000.0000.000
156A827PHE 00.0500.03514.7140.0460.0460.0000.0000.0000.000
157A828ASP -1-0.701-0.79120.0630.3020.3020.0000.0000.0000.000
158A829GLU -1-0.729-0.80422.3750.3890.3890.0000.0000.0000.000
159A830LEU 0-0.0050.01418.7960.0310.0310.0000.0000.0000.000
160A831ARG 10.8280.88516.989-0.600-0.6000.0000.0000.0000.000
161A832MET 0-0.058-0.00520.7650.0340.0340.0000.0000.0000.000
162A833ASN 00.0260.01724.3760.0110.0110.0000.0000.0000.000
163A834TYR 00.022-0.01119.2720.0680.0680.0000.0000.0000.000
164A835ILE 0-0.0180.00621.4270.0890.0890.0000.0000.0000.000
165A836LYS 10.8070.91622.961-0.443-0.4430.0000.0000.0000.000
166A837GLU -1-0.632-0.76423.4200.6940.6940.0000.0000.0000.000
167A838LEU 00.0200.03019.2340.0330.0330.0000.0000.0000.000
168A839ASP -1-0.691-0.79522.6180.5900.5900.0000.0000.0000.000
169A840ARG 10.7520.86125.879-0.635-0.6350.0000.0000.0000.000
170A841ILE 00.0080.00821.547-0.021-0.0210.0000.0000.0000.000
171A842ILE 0-0.013-0.01022.543-0.006-0.0060.0000.0000.0000.000
172A843ALA 00.0160.01726.157-0.042-0.0420.0000.0000.0000.000
173A844CYS 0-0.0560.00426.789-0.014-0.0140.0000.0000.0000.000
174A845LYS 10.8660.93625.438-0.784-0.7840.0000.0000.0000.000
175A846ARG 10.8020.90323.394-0.893-0.8930.0000.0000.0000.000
176A847LYS 10.8130.93330.959-0.471-0.4710.0000.0000.0000.000
177A848ASN 00.0110.00632.6420.0340.0340.0000.0000.0000.000
178A849PRO 0-0.0300.01732.491-0.026-0.0260.0000.0000.0000.000
179A850THR 00.0470.00232.9520.0190.0190.0000.0000.0000.000
180A851SER 0-0.044-0.01629.8990.0250.0250.0000.0000.0000.000
181A852CYS 0-0.0300.02228.6440.0410.0410.0000.0000.0000.000
182A853SER 00.0360.00727.6310.0480.0480.0000.0000.0000.000
183A854ARG 10.8140.88427.114-0.555-0.5550.0000.0000.0000.000
184A855ARG 10.7790.87421.458-0.998-0.9980.0000.0000.0000.000
185A856PHE 00.0420.01922.8590.0790.0790.0000.0000.0000.000
186A857TYR 0-0.0300.01522.4660.0360.0360.0000.0000.0000.000
187A858GLN 00.0220.01521.3730.0160.0160.0000.0000.0000.000
188A859LEU 00.0290.01618.4040.1010.1010.0000.0000.0000.000
189A860THR 00.0190.00017.4570.0820.0820.0000.0000.0000.000
190A861LYS 10.7310.88318.016-0.566-0.5660.0000.0000.0000.000
191A862LEU 00.0690.03912.8610.0010.0010.0000.0000.0000.000
192A863LEU 00.0260.02913.4070.1730.1730.0000.0000.0000.000
193A864ASP -1-0.697-0.81713.1620.7730.7730.0000.0000.0000.000
194A865SER 0-0.090-0.03612.795-0.036-0.0360.0000.0000.0000.000
195A866VAL 00.0590.0447.6370.0530.0530.0000.0000.0000.000
196A867GLN 00.0320.0208.872-0.086-0.0860.0000.0000.0000.000
197A868PRO 00.0020.00610.477-0.245-0.2450.0000.0000.0000.000
198A869ILE 00.0150.0116.117-0.332-0.3320.0000.0000.0000.000
199A870ALA 00.0450.0226.351-0.009-0.0090.0000.0000.0000.000
200A871ARG 10.7740.8886.532-0.020-0.0200.0000.0000.0000.000
201A872GLU -1-0.760-0.8258.990-0.519-0.5190.0000.0000.0000.000
202A873LEU 00.0610.0312.970-2.137-0.8880.142-0.356-1.0350.002
203A874HIS 00.0260.0383.550-4.071-2.4060.124-0.517-1.271-0.001
204A875GLN 00.0200.0236.083-1.283-1.2830.0000.0000.0000.000
205A876PHE 0-0.0180.0043.249-0.907-0.2720.032-0.085-0.5820.000
206A877THR 00.021-0.0342.270-7.031-5.1284.372-1.663-4.612-0.015
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