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: 8J44Y

Calculation Name: 4OKW-A-MD59-10100ps

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 -12837021.674754
FMO2-HF: Nuclear repulsion 12596910.212694
FMO2-HF: Total energy -240111.46206
FMO2-MP2: Total energy -240751.127768


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.
-123.462-96.507107.529-42.649-91.833-0.060


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.
-123.462-96.507107.529-42.649-91.8330.06
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 : 0.058 / q_NPA : 0.019
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 00.0400.00626.798-0.010-0.0100.0000.0000.0000.000
2A673PHE 0-0.029-0.01620.3980.0620.0620.0000.0000.0000.000
3A674LEU 0-0.018-0.02519.9470.0900.0900.0000.0000.0000.000
4A675ASN 00.0500.04021.1360.1280.1280.0000.0000.0000.000
5A676VAL 00.0110.02620.5580.0270.0270.0000.0000.0000.000
6A677LEU 0-0.036-0.01517.2540.0900.0900.0000.0000.0000.000
7A678GLU -1-0.673-0.78816.6621.3381.3380.0000.0000.0000.000
8A679ALA 0-0.0080.03417.7060.0810.0810.0000.0000.0000.000
9A680ILE 00.0090.00516.0950.0280.0280.0000.0000.0000.000
10A681GLU -1-0.708-0.78010.5463.5913.5910.0000.0000.0000.000
11A682PRO 00.0010.0219.840-0.182-0.1820.0000.0000.0000.000
12A683GLY 0-0.0060.02311.3550.2850.2850.0000.0000.0000.000
13A684VAL 00.0160.0179.9660.5810.5810.0000.0000.0000.000
14A685VAL 0-0.072-0.0126.762-0.395-0.3950.0000.0000.0000.000
15A686CYS 00.0260.0397.3270.4560.4560.0000.0000.0000.000
16A687ALA 0-0.008-0.0166.362-0.246-0.2460.0000.0000.0000.000
17A688GLY 00.0600.0507.620-0.338-0.3380.0000.0000.0000.000
18A689HIS 10.7880.9029.3691.4521.4520.0000.0000.0000.000
19A690ASP -1-0.697-0.79711.264-0.325-0.3250.0000.0000.0000.000
20A691ASN 0-0.031-0.02612.819-0.186-0.1860.0000.0000.0000.000
21A692ASN 00.0290.03116.0390.1290.1290.0000.0000.0000.000
22A693GLN 00.0240.03016.4260.0630.0630.0000.0000.0000.000
23A694PRO 00.0120.02617.071-0.025-0.0250.0000.0000.0000.000
24A695ASP -1-0.729-0.81013.463-1.023-1.0230.0000.0000.0000.000
25A696SER 0-0.037-0.00713.589-0.054-0.0540.0000.0000.0000.000
26A697PHE 00.0200.0077.992-0.373-0.3730.0000.0000.0000.000
27A698ALA 00.0200.0068.726-0.743-0.7430.0000.0000.0000.000
28A699ALA 00.0000.0209.187-0.468-0.4680.0000.0000.0000.000
29A700LEU 0-0.028-0.0088.028-0.102-0.1020.0000.0000.0000.000
30A701LEU 00.0030.0054.157-0.833-0.6220.000-0.013-0.1980.000
31A702SER 0-0.0070.0044.220-2.868-2.7340.000-0.020-0.1130.000
32A703SER 00.0040.0026.2780.8410.8410.0000.0000.0000.000
33A704LEU 0-0.0100.0072.314-3.3900.0701.682-1.094-4.0470.010
34A705ASN 0-0.0080.0191.687-34.568-35.68320.425-9.603-9.707-0.074
35A706GLU -1-0.681-0.7782.9995.6264.7460.1251.477-0.7220.001
36A707LEU 0-0.044-0.0162.345-1.1910.5031.261-0.548-2.4060.000
37A708GLY 00.0540.0192.437-3.166-0.5442.326-1.905-3.0420.003
38A709GLU -1-0.715-0.8053.2941.2140.8060.0811.017-0.6900.001
39A710ARG 10.8000.8846.3380.1220.1220.0000.0000.0000.000
40A711GLN 0-0.005-0.0242.090-3.436-4.4406.921-2.067-3.8510.008
41A712LEU 00.0200.0275.7930.2810.2810.0000.0000.0000.000
42A713VAL 0-0.017-0.0018.345-0.180-0.1800.0000.0000.0000.000
43A714HIS 10.8400.9099.086-1.633-1.6330.0000.0000.0000.000
44A715VAL 00.0210.0158.398-0.020-0.0200.0000.0000.0000.000
45A716VAL 0-0.014-0.00810.703-0.194-0.1940.0000.0000.0000.000
46A717LYS 10.8280.90912.914-0.979-0.9790.0000.0000.0000.000
47A718TRP 0-0.052-0.02912.0530.0020.0020.0000.0000.0000.000
48A719ALA 00.0260.00913.127-0.096-0.0960.0000.0000.0000.000
49A720LYS 10.8450.91915.239-0.691-0.6910.0000.0000.0000.000
50A721ALA 0-0.0140.02217.812-0.120-0.1200.0000.0000.0000.000
51A722LEU 00.0310.03516.233-0.027-0.0270.0000.0000.0000.000
52A723PRO 00.0270.02219.356-0.107-0.1070.0000.0000.0000.000
53A724GLY 00.0760.06021.9920.0300.0300.0000.0000.0000.000
54A725PHE 00.0000.01913.617-0.055-0.0550.0000.0000.0000.000
55A726ARG 10.8020.88119.127-0.577-0.5770.0000.0000.0000.000
56A727ASN 00.0160.04421.156-0.023-0.0230.0000.0000.0000.000
57A728LEU 00.0270.03616.308-0.053-0.0530.0000.0000.0000.000
58A729HIS 10.8710.95519.043-0.127-0.1270.0000.0000.0000.000
59A730VAL 00.0400.01417.6050.0210.0210.0000.0000.0000.000
60A731ASP -1-0.769-0.84615.5350.0100.0100.0000.0000.0000.000
61A732ASP -1-0.704-0.82413.9600.1450.1450.0000.0000.0000.000
62A733GLN 00.0020.01913.3510.0020.0020.0000.0000.0000.000
63A734MET 0-0.029-0.01011.4650.0850.0850.0000.0000.0000.000
64A735ALA 00.0130.0209.4410.0230.0230.0000.0000.0000.000
65A736VAL 00.0000.0018.6390.0380.0380.0000.0000.0000.000
66A737ILE 00.0030.0237.7990.1460.1460.0000.0000.0000.000
67A738GLN 00.0030.0045.0990.0090.089-0.001-0.003-0.0760.000
68A739TYR 00.006-0.0043.7750.4320.5920.003-0.046-0.1160.000
69A740SER 00.002-0.0115.813-0.037-0.0370.0000.0000.0000.000
70A741TRP 00.0300.0143.322-2.3440.1640.358-0.616-2.2500.004
71A742MET 0-0.0050.0132.404-3.990-0.4465.768-2.009-7.3030.007
72A743GLY 0-0.003-0.0143.5032.7673.0520.023-0.008-0.3000.000
73A744LEU 0-0.018-0.0116.3320.9270.9270.0000.0000.0000.000
74A745MET 0-0.0370.0112.217-5.570-4.04512.554-2.905-11.1740.020
75A746VAL 00.0050.0092.6491.1274.5462.209-1.944-3.6850.013
76A747PHE 0-0.007-0.0143.572-0.798-0.4990.051-0.049-0.3010.002
77A748ALA 00.0060.0034.670-1.047-0.994-0.001-0.010-0.0420.000
78A749MET 0-0.0110.0182.486-6.062-3.5342.617-1.528-3.6170.012
79A750GLY 00.0490.0294.377-3.075-2.8820.005-0.060-0.1380.000
80A751TRP 00.0160.0137.255-1.077-1.0770.0000.0000.0000.000
81A752ARG 10.7950.9042.141-18.214-20.3645.096-1.084-1.8630.011
82A753SER 00.021-0.0047.095-1.152-1.1520.0000.0000.0000.000
83A754PHE 0-0.0370.0119.810-0.725-0.7250.0000.0000.0000.000
84A755THR 0-0.011-0.01411.562-0.398-0.3980.0000.0000.0000.000
85A756ASN 00.0040.02210.7990.0960.0960.0000.0000.0000.000
86A757VAL 00.0650.04611.873-0.253-0.2530.0000.0000.0000.000
87A758ASN 0-0.0070.02114.597-0.226-0.2260.0000.0000.0000.000
88A759SER 00.016-0.00111.795-0.048-0.0480.0000.0000.0000.000
89A760ARG 10.8440.94712.853-0.791-0.7910.0000.0000.0000.000
90A761MET 0-0.0170.02711.996-0.350-0.3500.0000.0000.0000.000
91A762LEU 0-0.012-0.0056.1570.2760.2760.0000.0000.0000.000
92A763TYR 00.0620.0297.373-0.934-0.9340.0000.0000.0000.000
93A764PHE 00.006-0.0062.612-1.9331.7272.895-1.515-5.0400.013
94A765ALA 00.0450.0254.2681.7222.1040.003-0.059-0.3260.000
95A766PRO 00.0420.0267.097-0.379-0.3790.0000.0000.0000.000
96A767ASP -1-0.721-0.8259.468-0.267-0.2670.0000.0000.0000.000
97A768LEU 0-0.023-0.0215.307-0.624-0.6240.0000.0000.0000.000
98A769VAL 00.0320.0298.0280.6150.6150.0000.0000.0000.000
99A770PHE 00.029-0.0107.383-0.531-0.5310.0000.0000.0000.000
100A771ASN 00.0640.03610.6300.2500.2500.0000.0000.0000.000
101A772GLU -1-0.689-0.79812.9850.2670.2670.0000.0000.0000.000
102A773TYR 0-0.026-0.00814.583-0.162-0.1620.0000.0000.0000.000
103A774ARG 10.8080.89511.5710.1860.1860.0000.0000.0000.000
104A775MET 0-0.0140.0009.280-0.377-0.3770.0000.0000.0000.000
105A776HIS 10.8170.91610.9520.4800.4800.0000.0000.0000.000
106A777LYS 10.8150.90612.3591.0241.0240.0000.0000.0000.000
107A778SER 00.000-0.0046.777-0.301-0.3010.0000.0000.0000.000
108A779ARG 10.7780.8837.5061.6211.6210.0000.0000.0000.000
109A780MET 00.0010.0233.705-1.191-0.6450.007-0.071-0.4820.000
110A781TYR 0-0.009-0.0098.3850.7390.7390.0000.0000.0000.000
111A782SER 00.0330.01010.8290.3440.3440.0000.0000.0000.000
112A783GLN 00.0500.0236.5970.2880.2880.0000.0000.0000.000
113A784CYS 0-0.035-0.0226.9080.8490.8490.0000.0000.0000.000
114A785VAL 00.0230.0217.8440.4030.4030.0000.0000.0000.000
115A786ARG 10.8080.8829.263-0.466-0.4660.0000.0000.0000.000
116A787MET 0-0.0180.0013.512-0.3191.0030.375-0.609-1.0880.006
117A788ARG 10.8390.9017.600-0.684-0.6840.0000.0000.0000.000
118A789HIS 10.8090.92610.211-1.248-1.2480.0000.0000.0000.000
119A790LEU 0-0.004-0.0118.283-0.063-0.0630.0000.0000.0000.000
120A791SER 00.009-0.0268.8970.1740.1740.0000.0000.0000.000
121A792GLN 00.0200.02710.497-0.349-0.3490.0000.0000.0000.000
122A793GLU -1-0.737-0.82613.6891.0191.0190.0000.0000.0000.000
123A794PHE 00.0030.0079.331-0.224-0.2240.0000.0000.0000.000
124A795GLY 00.0300.03514.872-0.144-0.1440.0000.0000.0000.000
125A796TRP 0-0.018-0.00916.294-0.122-0.1220.0000.0000.0000.000
126A797LEU 0-0.0140.00217.263-0.147-0.1470.0000.0000.0000.000
127A798GLN 00.0130.05719.689-0.084-0.0840.0000.0000.0000.000
128A799ILE 0-0.0220.01015.611-0.061-0.0610.0000.0000.0000.000
129A800THR 00.0340.00917.8640.0740.0740.0000.0000.0000.000
130A801PRO 00.0320.00515.9290.1190.1190.0000.0000.0000.000
131A802GLN 00.0250.02116.2900.1500.1500.0000.0000.0000.000
132A803GLU -1-0.724-0.80318.4041.2141.2140.0000.0000.0000.000
133A804PHE 00.0070.0079.0950.0060.0060.0000.0000.0000.000
134A805LEU 00.0020.01113.3190.1710.1710.0000.0000.0000.000
135A806CYS 00.0130.01115.047-0.036-0.0360.0000.0000.0000.000
136A807MET 0-0.034-0.00514.355-0.093-0.0930.0000.0000.0000.000
137A808LYS 10.8010.8808.726-3.409-3.4090.0000.0000.0000.000
138A809ALA 00.0050.00012.587-0.019-0.0190.0000.0000.0000.000
139A810LEU 00.0060.00015.296-0.153-0.1530.0000.0000.0000.000
140A811LEU 0-0.0390.0119.101-0.152-0.1520.0000.0000.0000.000
141A812LEU 00.0100.03610.850-0.105-0.1050.0000.0000.0000.000
142A813PHE 00.0080.00912.084-0.205-0.2050.0000.0000.0000.000
143A814SER 00.019-0.00312.820-0.107-0.1070.0000.0000.0000.000
144A815ILE 0-0.035-0.0068.014-0.051-0.0510.0000.0000.0000.000
145A816ILE 00.0000.02711.2310.0160.0160.0000.0000.0000.000
146A817PRO 00.0590.02412.898-0.040-0.0400.0000.0000.0000.000
147A818VAL 00.0050.01914.4920.0750.0750.0000.0000.0000.000
148A819ASP -1-0.724-0.79817.517-0.099-0.0990.0000.0000.0000.000
149A820GLY 00.0300.02417.9310.0140.0140.0000.0000.0000.000
150A821LEU 0-0.041-0.02313.719-0.050-0.0500.0000.0000.0000.000
151A822LYS 10.8160.89417.6170.0500.0500.0000.0000.0000.000
152A823ASN 0-0.0160.00719.953-0.011-0.0110.0000.0000.0000.000
153A824GLN 00.0240.01418.2620.0160.0160.0000.0000.0000.000
154A825LYS 10.8270.92721.011-0.130-0.1300.0000.0000.0000.000
155A826PHE 00.0720.04622.2200.0340.0340.0000.0000.0000.000
156A827PHE 00.0440.03514.5650.0480.0480.0000.0000.0000.000
157A828ASP -1-0.721-0.81119.8730.3900.3900.0000.0000.0000.000
158A829GLU -1-0.728-0.79622.1340.4690.4690.0000.0000.0000.000
159A830LEU 0-0.0210.01118.5200.0280.0280.0000.0000.0000.000
160A831ARG 10.8070.86917.009-0.703-0.7030.0000.0000.0000.000
161A832MET 0-0.080-0.01920.6070.0410.0410.0000.0000.0000.000
162A833ASN 00.0520.03424.2480.0090.0090.0000.0000.0000.000
163A834TYR 00.016-0.01319.2130.0690.0690.0000.0000.0000.000
164A835ILE 0-0.0100.01021.3190.0880.0880.0000.0000.0000.000
165A836LYS 10.7670.90622.856-0.502-0.5020.0000.0000.0000.000
166A837GLU -1-0.652-0.77722.9750.7480.7480.0000.0000.0000.000
167A838LEU 00.0180.02719.2480.0320.0320.0000.0000.0000.000
168A839ASP -1-0.712-0.80022.3850.6440.6440.0000.0000.0000.000
169A840ARG 10.7950.88325.691-0.691-0.6910.0000.0000.0000.000
170A841ILE 0-0.0090.00421.229-0.020-0.0200.0000.0000.0000.000
171A842ILE 0-0.016-0.01222.712-0.012-0.0120.0000.0000.0000.000
172A843ALA 0-0.0010.01625.933-0.044-0.0440.0000.0000.0000.000
173A844CYS 0-0.030-0.00326.506-0.028-0.0280.0000.0000.0000.000
174A845LYS 10.8640.93825.157-0.841-0.8410.0000.0000.0000.000
175A846ARG 10.7740.89423.003-0.959-0.9590.0000.0000.0000.000
176A847LYS 10.8290.93930.686-0.485-0.4850.0000.0000.0000.000
177A848ASN 00.0260.02432.4750.0350.0350.0000.0000.0000.000
178A849PRO 0-0.0150.02832.300-0.026-0.0260.0000.0000.0000.000
179A850THR 00.0780.02232.7310.0270.0270.0000.0000.0000.000
180A851SER 0-0.0030.00029.7310.0220.0220.0000.0000.0000.000
181A852CYS 0-0.0300.01828.4700.0580.0580.0000.0000.0000.000
182A853SER 00.0280.00727.5800.0460.0460.0000.0000.0000.000
183A854ARG 10.8170.90226.916-0.600-0.6000.0000.0000.0000.000
184A855ARG 10.7820.87121.481-1.040-1.0400.0000.0000.0000.000
185A856PHE 00.0440.01822.7930.0900.0900.0000.0000.0000.000
186A857TYR 00.0010.01222.3880.0420.0420.0000.0000.0000.000
187A858GLN 00.007-0.00121.2100.0580.0580.0000.0000.0000.000
188A859LEU 00.0190.00318.2810.1120.1120.0000.0000.0000.000
189A860THR 00.0230.00417.3240.1020.1020.0000.0000.0000.000
190A861LYS 10.7560.89317.753-0.609-0.6090.0000.0000.0000.000
191A862LEU 00.0390.02712.9940.0130.0130.0000.0000.0000.000
192A863LEU 00.0350.03113.1390.1900.1900.0000.0000.0000.000
193A864ASP -1-0.684-0.81613.0330.8950.8950.0000.0000.0000.000
194A865SER 0-0.112-0.05013.075-0.038-0.0380.0000.0000.0000.000
195A866VAL 00.0520.0377.6670.0630.0630.0000.0000.0000.000
196A867GLN 00.0420.0248.807-0.026-0.0260.0000.0000.0000.000
197A868PRO 0-0.042-0.01410.423-0.243-0.2430.0000.0000.0000.000
198A869ILE 00.0520.0315.995-0.367-0.3670.0000.0000.0000.000
199A870ALA 00.0560.0296.352-0.051-0.0510.0000.0000.0000.000
200A871ARG 10.7510.8796.442-0.072-0.0720.0000.0000.0000.000
201A872GLU -1-0.711-0.7938.988-0.415-0.4150.0000.0000.0000.000
202A873LEU 00.0430.0173.043-2.249-0.9460.102-0.365-1.0400.002
203A874HIS 00.0320.0353.291-3.836-1.9680.287-0.640-1.5150.000
204A875GLN 0-0.005-0.0026.120-1.386-1.3860.0000.0000.0000.000
205A876PHE 0-0.0080.0033.180-0.771-0.1070.041-0.090-0.6150.000
206A877THR 00.028-0.0242.265-7.160-5.5315.035-1.747-4.917-0.017
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