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: 5984Z

Calculation Name: 4OKW-A-MD59-10600ps

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 -12840434.337636
FMO2-HF: Nuclear repulsion 12600322.946569
FMO2-HF: Total energy -240111.391068
FMO2-MP2: Total energy -240751.180462


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.
-121.832-95.100110.095-44.044-92.788-0.059


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.
-121.832-95.1110.095-44.044-92.7880.059
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 : 0.060 / q_NPA : 0.009
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 00.020-0.00726.950-0.009-0.0090.0000.0000.0000.000
2A673PHE 0-0.036-0.01520.5530.0500.0500.0000.0000.0000.000
3A674LEU 00.003-0.01020.2880.0840.0840.0000.0000.0000.000
4A675ASN 00.0320.02221.0900.1240.1240.0000.0000.0000.000
5A676VAL 0-0.0190.00420.9140.0340.0340.0000.0000.0000.000
6A677LEU 0-0.025-0.00517.1980.0850.0850.0000.0000.0000.000
7A678GLU -1-0.645-0.77316.8451.2831.2830.0000.0000.0000.000
8A679ALA 0-0.0070.03018.1610.0510.0510.0000.0000.0000.000
9A680ILE 0-0.069-0.01016.0970.0260.0260.0000.0000.0000.000
10A681GLU -1-0.694-0.77910.6203.2783.2780.0000.0000.0000.000
11A682PRO 00.0010.0209.916-0.146-0.1460.0000.0000.0000.000
12A683GLY 00.0840.06411.2180.3250.3250.0000.0000.0000.000
13A684VAL 0-0.0110.0049.9380.5000.5000.0000.0000.0000.000
14A685VAL 0-0.0440.0046.699-0.443-0.4430.0000.0000.0000.000
15A686CYS 0-0.0070.0067.4350.5760.5760.0000.0000.0000.000
16A687ALA 00.011-0.0026.310-0.231-0.2310.0000.0000.0000.000
17A688GLY 00.0500.0407.611-0.335-0.3350.0000.0000.0000.000
18A689HIS 10.8140.9319.3761.3751.3750.0000.0000.0000.000
19A690ASP -1-0.695-0.79011.228-0.211-0.2110.0000.0000.0000.000
20A691ASN 0-0.036-0.03312.990-0.210-0.2100.0000.0000.0000.000
21A692ASN 00.0360.03816.0950.1060.1060.0000.0000.0000.000
22A693GLN 00.0320.07216.2630.0340.0340.0000.0000.0000.000
23A694PRO 0-0.0110.00817.010-0.019-0.0190.0000.0000.0000.000
24A695ASP -1-0.739-0.81613.510-0.862-0.8620.0000.0000.0000.000
25A696SER 0-0.048-0.03713.607-0.081-0.0810.0000.0000.0000.000
26A697PHE 00.030-0.0058.142-0.305-0.3050.0000.0000.0000.000
27A698ALA 00.0260.0098.740-0.745-0.7450.0000.0000.0000.000
28A699ALA 00.0130.0159.162-0.473-0.4730.0000.0000.0000.000
29A700LEU 0-0.074-0.0298.0020.0550.0550.0000.0000.0000.000
30A701LEU 00.0000.0034.173-0.844-0.6240.000-0.013-0.2070.000
31A702SER 00.0480.0264.264-2.852-2.720-0.001-0.017-0.1150.000
32A703SER 00.0190.0086.2110.7080.7080.0000.0000.0000.000
33A704LEU 0-0.029-0.0012.216-3.1250.1551.720-1.081-3.9190.009
34A705ASN 0-0.0120.0271.631-33.102-35.89622.263-10.309-9.159-0.074
35A706GLU -1-0.686-0.7683.0514.7004.2810.1040.967-0.6520.000
36A707LEU 0-0.027-0.0172.437-1.0900.5091.116-0.503-2.2110.001
37A708GLY 00.0390.0122.435-3.593-0.9182.246-1.963-2.9580.005
38A709GLU -1-0.702-0.8133.1891.4630.9520.0951.129-0.7130.001
39A710ARG 10.7580.8496.310-0.062-0.0620.0000.0000.0000.000
40A711GLN 00.016-0.0112.167-0.862-1.9557.366-2.073-4.2010.007
41A712LEU 00.0240.0315.7030.1900.1900.0000.0000.0000.000
42A713VAL 0-0.013-0.0068.307-0.195-0.1950.0000.0000.0000.000
43A714HIS 10.8280.9099.258-1.575-1.5750.0000.0000.0000.000
44A715VAL 00.0210.0098.455-0.051-0.0510.0000.0000.0000.000
45A716VAL 0-0.007-0.00310.659-0.180-0.1800.0000.0000.0000.000
46A717LYS 10.7660.89812.781-0.933-0.9330.0000.0000.0000.000
47A718TRP 0-0.020-0.00211.938-0.037-0.0370.0000.0000.0000.000
48A719ALA 00.0360.01713.104-0.085-0.0850.0000.0000.0000.000
49A720LYS 10.8030.90315.204-0.576-0.5760.0000.0000.0000.000
50A721ALA 0-0.0050.01917.835-0.099-0.0990.0000.0000.0000.000
51A722LEU 00.0030.02716.046-0.013-0.0130.0000.0000.0000.000
52A723PRO 00.0150.00919.617-0.102-0.1020.0000.0000.0000.000
53A724GLY 00.0940.05722.0660.0280.0280.0000.0000.0000.000
54A725PHE 00.0010.01313.508-0.050-0.0500.0000.0000.0000.000
55A726ARG 10.7990.88519.033-0.509-0.5090.0000.0000.0000.000
56A727ASN 00.0450.04921.137-0.011-0.0110.0000.0000.0000.000
57A728LEU 00.0130.02715.955-0.044-0.0440.0000.0000.0000.000
58A729HIS 10.9190.97618.874-0.063-0.0630.0000.0000.0000.000
59A730VAL 00.0280.01517.3380.0170.0170.0000.0000.0000.000
60A731ASP -1-0.755-0.84515.297-0.061-0.0610.0000.0000.0000.000
61A732ASP -1-0.716-0.83513.7970.0470.0470.0000.0000.0000.000
62A733GLN 00.0100.01613.3930.0040.0040.0000.0000.0000.000
63A734MET 0-0.037-0.01011.4470.0700.0700.0000.0000.0000.000
64A735ALA 00.0190.0189.2770.0010.0010.0000.0000.0000.000
65A736VAL 00.0010.0078.5310.0150.0150.0000.0000.0000.000
66A737ILE 00.0060.0247.6420.1290.1290.0000.0000.0000.000
67A738GLN 00.0110.0015.002-0.0940.000-0.001-0.004-0.0900.000
68A739TYR 0-0.016-0.0143.7130.3170.5100.004-0.058-0.1390.000
69A740SER 0-0.001-0.0085.890-0.074-0.0740.0000.0000.0000.000
70A741TRP 00.0140.0073.275-2.484-0.0580.471-0.564-2.3330.003
71A742MET 0-0.0010.0102.423-3.992-0.0565.435-2.075-7.2960.009
72A743GLY 00.003-0.0083.4802.7833.0730.025-0.003-0.312-0.001
73A744LEU 0-0.027-0.0186.5280.9230.9230.0000.0000.0000.000
74A745MET 0-0.0450.0032.243-5.834-4.32612.846-2.770-11.5850.015
75A746VAL 0-0.0030.0072.6061.1934.3082.198-1.869-3.4450.013
76A747PHE 00.004-0.0103.487-0.508-0.3540.0370.092-0.2830.002
77A748ALA 00.0100.0034.803-0.962-0.920-0.001-0.009-0.0330.000
78A749MET 0-0.0160.0152.494-5.746-3.3082.588-1.440-3.5860.011
79A750GLY 00.0550.0314.357-2.956-2.7620.005-0.057-0.1410.000
80A751TRP 00.0400.0207.286-1.101-1.1010.0000.0000.0000.000
81A752ARG 10.8250.9192.230-17.639-19.0823.921-0.849-1.6280.010
82A753SER 00.013-0.0107.277-1.084-1.0840.0000.0000.0000.000
83A754PHE 0-0.080-0.0079.677-0.699-0.6990.0000.0000.0000.000
84A755THR 00.009-0.02311.456-0.388-0.3880.0000.0000.0000.000
85A756ASN 0-0.033-0.00710.7100.0550.0550.0000.0000.0000.000
86A757VAL 00.0430.03811.837-0.268-0.2680.0000.0000.0000.000
87A758ASN 0-0.0190.00514.565-0.271-0.2710.0000.0000.0000.000
88A759SER 00.026-0.00511.977-0.053-0.0530.0000.0000.0000.000
89A760ARG 10.7750.92013.035-0.776-0.7760.0000.0000.0000.000
90A761MET 0-0.0110.02912.336-0.324-0.3240.0000.0000.0000.000
91A762LEU 0-0.016-0.0036.0210.2840.2840.0000.0000.0000.000
92A763TYR 00.0130.0007.170-0.921-0.9210.0000.0000.0000.000
93A764PHE 00.0150.0042.483-1.7751.5213.705-1.592-5.4090.014
94A765ALA 00.0310.0164.1821.9112.2940.005-0.059-0.3280.000
95A766PRO 00.0330.0277.006-0.410-0.4100.0000.0000.0000.000
96A767ASP -1-0.699-0.8199.423-0.026-0.0260.0000.0000.0000.000
97A768LEU 0-0.021-0.0135.461-0.579-0.5790.0000.0000.0000.000
98A769VAL 0-0.0050.0108.0820.6440.6440.0000.0000.0000.000
99A770PHE 00.026-0.0097.314-0.474-0.4740.0000.0000.0000.000
100A771ASN 00.0550.03110.6420.2260.2260.0000.0000.0000.000
101A772GLU -1-0.722-0.80512.6140.2950.2950.0000.0000.0000.000
102A773TYR 0-0.024-0.01414.307-0.168-0.1680.0000.0000.0000.000
103A774ARG 10.7880.88811.4050.0420.0420.0000.0000.0000.000
104A775MET 0-0.0190.0048.941-0.389-0.3890.0000.0000.0000.000
105A776HIS 10.8230.91510.8000.5140.5140.0000.0000.0000.000
106A777LYS 10.7900.91612.5491.0371.0370.0000.0000.0000.000
107A778SER 00.014-0.0096.824-0.200-0.2000.0000.0000.0000.000
108A779ARG 10.7700.8757.6081.6121.6120.0000.0000.0000.000
109A780MET 00.0470.0473.661-1.143-0.6050.007-0.067-0.4790.000
110A781TYR 00.006-0.0108.4270.7450.7450.0000.0000.0000.000
111A782SER 00.0070.00410.7210.2590.2590.0000.0000.0000.000
112A783GLN 00.0870.0366.5840.2370.2370.0000.0000.0000.000
113A784CYS 0-0.032-0.0176.7200.8530.8530.0000.0000.0000.000
114A785VAL 0-0.0090.0057.6670.3880.3880.0000.0000.0000.000
115A786ARG 10.7750.8849.209-0.480-0.4800.0000.0000.0000.000
116A787MET 0-0.0020.0083.322-0.6010.7730.660-0.732-1.3030.008
117A788ARG 10.8500.9137.425-0.714-0.7140.0000.0000.0000.000
118A789HIS 10.8300.92210.263-1.237-1.2370.0000.0000.0000.000
119A790LEU 0-0.018-0.0188.091-0.088-0.0880.0000.0000.0000.000
120A791SER 00.023-0.0179.0250.1510.1510.0000.0000.0000.000
121A792GLN 00.0210.02410.596-0.315-0.3150.0000.0000.0000.000
122A793GLU -1-0.747-0.81713.6510.9920.9920.0000.0000.0000.000
123A794PHE 00.0020.0109.176-0.213-0.2130.0000.0000.0000.000
124A795GLY 00.0300.03314.826-0.139-0.1390.0000.0000.0000.000
125A796TRP 0-0.038-0.01816.526-0.106-0.1060.0000.0000.0000.000
126A797LEU 0-0.0140.01117.170-0.138-0.1380.0000.0000.0000.000
127A798GLN 0-0.0010.02619.766-0.056-0.0560.0000.0000.0000.000
128A799ILE 0-0.0250.01015.396-0.059-0.0590.0000.0000.0000.000
129A800THR 00.0100.00217.8990.0660.0660.0000.0000.0000.000
130A801PRO 00.013-0.00216.0100.1050.1050.0000.0000.0000.000
131A802GLN 00.0160.01216.4340.1530.1530.0000.0000.0000.000
132A803GLU -1-0.720-0.80818.5451.1471.1470.0000.0000.0000.000
133A804PHE 00.0190.0109.173-0.001-0.0010.0000.0000.0000.000
134A805LEU 0-0.0050.01113.3280.1580.1580.0000.0000.0000.000
135A806CYS 00.0160.01315.093-0.002-0.0020.0000.0000.0000.000
136A807MET 0-0.0300.00114.370-0.099-0.0990.0000.0000.0000.000
137A808LYS 10.7870.8688.765-3.155-3.1550.0000.0000.0000.000
138A809ALA 00.001-0.00512.626-0.027-0.0270.0000.0000.0000.000
139A810LEU 00.0070.00315.304-0.156-0.1560.0000.0000.0000.000
140A811LEU 0-0.0300.0129.461-0.146-0.1460.0000.0000.0000.000
141A812LEU 00.0000.03110.813-0.132-0.1320.0000.0000.0000.000
142A813PHE 00.0070.01211.963-0.201-0.2010.0000.0000.0000.000
143A814SER 00.017-0.00212.823-0.069-0.0690.0000.0000.0000.000
144A815ILE 0-0.026-0.0028.315-0.042-0.0420.0000.0000.0000.000
145A816ILE 00.0110.03711.2480.0030.0030.0000.0000.0000.000
146A817PRO 00.0260.01612.834-0.043-0.0430.0000.0000.0000.000
147A818VAL 0-0.0070.01814.4000.0680.0680.0000.0000.0000.000
148A819ASP -1-0.738-0.81117.428-0.133-0.1330.0000.0000.0000.000
149A820GLY 00.0380.04817.8670.0130.0130.0000.0000.0000.000
150A821LEU 0-0.007-0.00513.683-0.054-0.0540.0000.0000.0000.000
151A822LYS 10.8100.89217.4380.1090.1090.0000.0000.0000.000
152A823ASN 0-0.0290.00319.847-0.002-0.0020.0000.0000.0000.000
153A824GLN 0-0.005-0.00318.3720.0120.0120.0000.0000.0000.000
154A825LYS 10.8320.92821.042-0.092-0.0920.0000.0000.0000.000
155A826PHE 00.0510.02822.1930.0330.0330.0000.0000.0000.000
156A827PHE 00.0210.02514.6160.0470.0470.0000.0000.0000.000
157A828ASP -1-0.662-0.77919.9450.3190.3190.0000.0000.0000.000
158A829GLU -1-0.704-0.76622.2270.4090.4090.0000.0000.0000.000
159A830LEU 0-0.0020.01818.6760.0290.0290.0000.0000.0000.000
160A831ARG 10.8400.89517.063-0.608-0.6080.0000.0000.0000.000
161A832MET 0-0.067-0.01520.6020.0420.0420.0000.0000.0000.000
162A833ASN 00.0170.02124.2630.0140.0140.0000.0000.0000.000
163A834TYR 00.018-0.01719.1700.0660.0660.0000.0000.0000.000
164A835ILE 0-0.0060.00721.2200.0840.0840.0000.0000.0000.000
165A836LYS 10.7830.91623.041-0.452-0.4520.0000.0000.0000.000
166A837GLU -1-0.683-0.78123.0520.6940.6940.0000.0000.0000.000
167A838LEU 00.0200.02419.1590.0360.0360.0000.0000.0000.000
168A839ASP -1-0.671-0.79022.5770.5900.5900.0000.0000.0000.000
169A840ARG 10.7740.87125.852-0.628-0.6280.0000.0000.0000.000
170A841ILE 0-0.016-0.00521.340-0.017-0.0170.0000.0000.0000.000
171A842ILE 0-0.015-0.00922.419-0.003-0.0030.0000.0000.0000.000
172A843ALA 00.0150.02425.823-0.040-0.0400.0000.0000.0000.000
173A844CYS 0-0.078-0.02026.593-0.023-0.0230.0000.0000.0000.000
174A845LYS 10.8520.93425.181-0.771-0.7710.0000.0000.0000.000
175A846ARG 10.7950.90623.093-0.898-0.8980.0000.0000.0000.000
176A847LYS 10.8650.95630.736-0.455-0.4550.0000.0000.0000.000
177A848ASN 00.0370.02332.2640.0350.0350.0000.0000.0000.000
178A849PRO 00.0020.04232.365-0.022-0.0220.0000.0000.0000.000
179A850THR 00.1040.02232.4860.0270.0270.0000.0000.0000.000
180A851SER 0-0.0280.00628.6120.0000.0000.0000.0000.0000.000
181A852CYS 0-0.0370.01628.2560.0570.0570.0000.0000.0000.000
182A853SER 00.0110.00927.4590.0490.0490.0000.0000.0000.000
183A854ARG 10.8180.89226.616-0.562-0.5620.0000.0000.0000.000
184A855ARG 10.7660.86421.110-0.981-0.9810.0000.0000.0000.000
185A856PHE 00.0220.01422.6690.0800.0800.0000.0000.0000.000
186A857TYR 0-0.0050.01322.6530.0280.0280.0000.0000.0000.000
187A858GLN 00.0220.00620.9890.0200.0200.0000.0000.0000.000
188A859LEU 00.0290.01418.2150.1140.1140.0000.0000.0000.000
189A860THR 00.0240.00717.4890.0920.0920.0000.0000.0000.000
190A861LYS 10.7780.89717.972-0.569-0.5690.0000.0000.0000.000
191A862LEU 00.0310.02212.8130.0200.0200.0000.0000.0000.000
192A863LEU 00.0310.02413.4240.1800.1800.0000.0000.0000.000
193A864ASP -1-0.704-0.82113.2190.7890.7890.0000.0000.0000.000
194A865SER 0-0.100-0.04213.1210.0110.0110.0000.0000.0000.000
195A866VAL 00.0330.0267.9090.0970.0970.0000.0000.0000.000
196A867GLN 00.0380.0248.7310.0010.0010.0000.0000.0000.000
197A868PRO 0-0.0010.00610.590-0.201-0.2010.0000.0000.0000.000
198A869ILE 00.0130.0116.398-0.358-0.3580.0000.0000.0000.000
199A870ALA 00.0580.0346.192-0.054-0.0540.0000.0000.0000.000
200A871ARG 10.7720.8876.656-0.037-0.0370.0000.0000.0000.000
201A872GLU -1-0.736-0.8189.187-0.448-0.4480.0000.0000.0000.000
202A873LEU 00.0290.0113.154-2.185-0.8560.086-0.378-1.0370.002
203A874HIS 00.0380.0423.532-3.832-2.2730.109-0.467-1.2020.000
204A875GLN 00.0320.0106.291-1.300-1.3000.0000.0000.0000.000
205A876PHE 0-0.0240.0003.164-0.786-0.1030.046-0.092-0.6370.000
206A877THR 00.022-0.0302.289-7.079-5.2164.544-1.699-4.709-0.015
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