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: KRMJ3

Calculation Name: 4OKW-A-MD59-10800ps

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 -12849552.098284
FMO2-HF: Nuclear repulsion 12609440.709146
FMO2-HF: Total energy -240111.389138
FMO2-MP2: Total energy -240751.139592


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.
-127.137-102.576117.188-46.558-95.199-0.062


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.
-127.137-102.576117.188-46.558-95.1990.062
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 : 0.061 / q_NPA : 0.021
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 00.0390.00226.966-0.007-0.0070.0000.0000.0000.000
2A673PHE 0-0.013-0.01220.6500.0700.0700.0000.0000.0000.000
3A674LEU 0-0.021-0.02120.2370.0950.0950.0000.0000.0000.000
4A675ASN 00.0350.03021.1920.1330.1330.0000.0000.0000.000
5A676VAL 00.0070.02920.9830.0320.0320.0000.0000.0000.000
6A677LEU 0-0.039-0.01217.4470.0960.0960.0000.0000.0000.000
7A678GLU -1-0.649-0.76816.8431.3371.3370.0000.0000.0000.000
8A679ALA 0-0.0210.03018.1030.0550.0550.0000.0000.0000.000
9A680ILE 00.0130.00916.2020.0340.0340.0000.0000.0000.000
10A681GLU -1-0.688-0.76410.8793.3793.3790.0000.0000.0000.000
11A682PRO 00.0000.0279.990-0.185-0.1850.0000.0000.0000.000
12A683GLY 00.0320.03711.4720.2590.2590.0000.0000.0000.000
13A684VAL 0-0.0310.00110.0450.5450.5450.0000.0000.0000.000
14A685VAL 0-0.048-0.0066.639-0.379-0.3790.0000.0000.0000.000
15A686CYS 0-0.022-0.0097.3410.5200.5200.0000.0000.0000.000
16A687ALA 0-0.001-0.0136.205-0.232-0.2320.0000.0000.0000.000
17A688GLY 00.0180.0277.461-0.355-0.3550.0000.0000.0000.000
18A689HIS 10.7750.8969.3981.4271.4270.0000.0000.0000.000
19A690ASP -1-0.706-0.80211.255-0.304-0.3040.0000.0000.0000.000
20A691ASN 0-0.036-0.03312.782-0.179-0.1790.0000.0000.0000.000
21A692ASN 00.0080.02316.0270.1150.1150.0000.0000.0000.000
22A693GLN 00.0360.05816.3080.0300.0300.0000.0000.0000.000
23A694PRO 00.0080.03116.910-0.040-0.0400.0000.0000.0000.000
24A695ASP -1-0.755-0.81213.549-0.946-0.9460.0000.0000.0000.000
25A696SER 0-0.003-0.01113.521-0.045-0.0450.0000.0000.0000.000
26A697PHE 00.042-0.0038.007-0.399-0.3990.0000.0000.0000.000
27A698ALA 00.0350.0108.701-0.764-0.7640.0000.0000.0000.000
28A699ALA 00.0040.0349.301-0.491-0.4910.0000.0000.0000.000
29A700LEU 0-0.022-0.0178.101-0.121-0.1210.0000.0000.0000.000
30A701LEU 0-0.0070.0024.254-0.813-0.6120.000-0.011-0.1900.000
31A702SER 00.0470.0164.303-2.648-2.527-0.001-0.015-0.1060.000
32A703SER 00.0000.0156.5210.8080.8080.0000.0000.0000.000
33A704LEU 0-0.0200.0022.288-3.5770.0062.080-1.156-4.5070.010
34A705ASN 00.0060.0251.643-33.266-36.22122.290-10.271-9.064-0.072
35A706GLU -1-0.682-0.7592.9965.7894.8980.1261.479-0.7130.000
36A707LEU 0-0.026-0.0112.372-1.0560.4351.697-0.605-2.5830.001
37A708GLY 00.0400.0092.390-3.377-0.8863.034-2.236-3.2890.003
38A709GLU -1-0.713-0.8233.1442.3301.3660.1191.666-0.8220.001
39A710ARG 10.7750.8626.294-0.089-0.0890.0000.0000.0000.000
40A711GLN 00.019-0.0162.206-2.408-2.8646.071-1.784-3.8320.006
41A712LEU 00.0270.0335.7880.2020.2020.0000.0000.0000.000
42A713VAL 0-0.019-0.0078.263-0.240-0.2400.0000.0000.0000.000
43A714HIS 10.8350.9229.117-1.677-1.6770.0000.0000.0000.000
44A715VAL 00.0450.0178.732-0.041-0.0410.0000.0000.0000.000
45A716VAL 00.0150.00510.793-0.176-0.1760.0000.0000.0000.000
46A717LYS 10.7850.90512.985-0.999-0.9990.0000.0000.0000.000
47A718TRP 0-0.024-0.01012.117-0.026-0.0260.0000.0000.0000.000
48A719ALA 00.0280.01113.105-0.093-0.0930.0000.0000.0000.000
49A720LYS 10.8210.89615.212-0.690-0.6900.0000.0000.0000.000
50A721ALA 0-0.0100.02017.923-0.110-0.1100.0000.0000.0000.000
51A722LEU 00.0200.03816.077-0.022-0.0220.0000.0000.0000.000
52A723PRO 00.0450.02819.742-0.085-0.0850.0000.0000.0000.000
53A724GLY 00.0870.05822.1090.0240.0240.0000.0000.0000.000
54A725PHE 00.0230.02613.716-0.052-0.0520.0000.0000.0000.000
55A726ARG 10.8120.87019.111-0.576-0.5760.0000.0000.0000.000
56A727ASN 00.0120.02121.260-0.027-0.0270.0000.0000.0000.000
57A728LEU 0-0.0180.00916.139-0.049-0.0490.0000.0000.0000.000
58A729HIS 10.8830.94518.900-0.121-0.1210.0000.0000.0000.000
59A730VAL 00.0240.01217.3160.0260.0260.0000.0000.0000.000
60A731ASP -1-0.744-0.85515.2010.0320.0320.0000.0000.0000.000
61A732ASP -1-0.765-0.84613.9840.1400.1400.0000.0000.0000.000
62A733GLN 0-0.0050.00813.469-0.009-0.0090.0000.0000.0000.000
63A734MET 0-0.016-0.00611.4750.0820.0820.0000.0000.0000.000
64A735ALA 00.0370.0309.3940.0430.0430.0000.0000.0000.000
65A736VAL 00.0010.0058.5410.0560.0560.0000.0000.0000.000
66A737ILE 00.0030.0178.0140.1580.1580.0000.0000.0000.000
67A738GLN 0-0.007-0.0065.1450.0720.0720.0000.0000.0000.000
68A739TYR 0-0.005-0.0103.7740.4710.6480.003-0.049-0.1320.000
69A740SER 0-0.004-0.0095.920-0.034-0.0340.0000.0000.0000.000
70A741TRP 00.0240.0133.180-2.730-0.1380.619-0.650-2.5620.004
71A742MET 00.0030.0102.361-3.4060.2325.689-2.061-7.2650.008
72A743GLY 00.007-0.0093.4622.7493.0340.0270.003-0.314-0.001
73A744LEU 0-0.028-0.0166.4100.9000.9000.0000.0000.0000.000
74A745MET 0-0.074-0.0072.219-5.962-3.99512.915-2.877-12.0050.019
75A746VAL 00.0200.0122.5571.4754.4541.514-1.573-2.9210.010
76A747PHE 00.007-0.0103.766-0.651-0.3510.022-0.093-0.2300.001
77A748ALA 00.0030.0015.102-0.886-0.860-0.001-0.007-0.0180.000
78A749MET 0-0.0170.0192.530-5.691-3.1802.511-1.445-3.5770.013
79A750GLY 00.0440.0234.414-2.938-2.7530.004-0.052-0.1370.000
80A751TRP 00.0210.0037.348-1.040-1.0400.0000.0000.0000.000
81A752ARG 10.8090.9062.301-16.882-18.2053.642-0.712-1.6070.008
82A753SER 00.010-0.0147.162-1.099-1.0990.0000.0000.0000.000
83A754PHE 0-0.0380.0099.668-0.700-0.7000.0000.0000.0000.000
84A755THR 00.0070.00111.503-0.401-0.4010.0000.0000.0000.000
85A756ASN 0-0.0460.00010.9010.0240.0240.0000.0000.0000.000
86A757VAL 00.0470.04511.606-0.274-0.2740.0000.0000.0000.000
87A758ASN 00.0260.03614.390-0.179-0.1790.0000.0000.0000.000
88A759SER 00.017-0.01211.838-0.028-0.0280.0000.0000.0000.000
89A760ARG 10.7790.90512.776-0.784-0.7840.0000.0000.0000.000
90A761MET 0-0.0300.00111.969-0.329-0.3290.0000.0000.0000.000
91A762LEU 0-0.007-0.0066.1750.2730.2730.0000.0000.0000.000
92A763TYR 00.0220.0087.136-0.872-0.8720.0000.0000.0000.000
93A764PHE 0-0.003-0.0102.521-1.8581.8113.157-1.645-5.1800.014
94A765ALA 00.0460.0264.0451.7602.2170.010-0.090-0.3770.000
95A766PRO 00.0050.0176.869-0.389-0.3890.0000.0000.0000.000
96A767ASP -1-0.724-0.8149.252-0.141-0.1410.0000.0000.0000.000
97A768LEU 0-0.021-0.0135.307-0.636-0.6360.0000.0000.0000.000
98A769VAL 00.0250.0227.8570.7260.7260.0000.0000.0000.000
99A770PHE 00.012-0.0107.110-0.516-0.5160.0000.0000.0000.000
100A771ASN 00.0470.02310.6200.2730.2730.0000.0000.0000.000
101A772GLU -1-0.701-0.78312.7740.2610.2610.0000.0000.0000.000
102A773TYR 0-0.025-0.02114.380-0.154-0.1540.0000.0000.0000.000
103A774ARG 10.8210.90411.4640.0650.0650.0000.0000.0000.000
104A775MET 0-0.0180.0069.135-0.413-0.4130.0000.0000.0000.000
105A776HIS 10.8300.91110.9710.5030.5030.0000.0000.0000.000
106A777LYS 10.7630.89612.5571.0761.0760.0000.0000.0000.000
107A778SER 0-0.001-0.0156.827-0.218-0.2180.0000.0000.0000.000
108A779ARG 10.8160.9027.5681.5401.5400.0000.0000.0000.000
109A780MET 00.0310.0363.748-1.232-0.7550.005-0.056-0.4270.000
110A781TYR 0-0.003-0.0068.5560.7770.7770.0000.0000.0000.000
111A782SER 0-0.003-0.01510.8030.2740.2740.0000.0000.0000.000
112A783GLN 00.0710.0296.7820.3140.3140.0000.0000.0000.000
113A784CYS 0-0.028-0.0116.8430.8720.8720.0000.0000.0000.000
114A785VAL 0-0.0010.0097.7880.4120.4120.0000.0000.0000.000
115A786ARG 10.7790.8839.170-0.455-0.4550.0000.0000.0000.000
116A787MET 00.0000.0133.441-0.4750.9200.484-0.678-1.2010.007
117A788ARG 10.8320.9117.553-0.826-0.8260.0000.0000.0000.000
118A789HIS 10.7810.90810.238-1.318-1.3180.0000.0000.0000.000
119A790LEU 00.005-0.0058.383-0.071-0.0710.0000.0000.0000.000
120A791SER 00.021-0.0189.0250.1420.1420.0000.0000.0000.000
121A792GLN 00.0180.01510.623-0.370-0.3700.0000.0000.0000.000
122A793GLU -1-0.719-0.79013.7601.0111.0110.0000.0000.0000.000
123A794PHE 00.0160.0139.314-0.220-0.2200.0000.0000.0000.000
124A795GLY 00.0280.03114.825-0.140-0.1400.0000.0000.0000.000
125A796TRP 0-0.031-0.01116.539-0.105-0.1050.0000.0000.0000.000
126A797LEU 0-0.0050.01017.332-0.140-0.1400.0000.0000.0000.000
127A798GLN 00.0090.03419.875-0.060-0.0600.0000.0000.0000.000
128A799ILE 0-0.0330.01815.618-0.059-0.0590.0000.0000.0000.000
129A800THR 00.0100.00218.0670.0620.0620.0000.0000.0000.000
130A801PRO 00.011-0.00216.0610.1080.1080.0000.0000.0000.000
131A802GLN 00.0300.02316.4700.1650.1650.0000.0000.0000.000
132A803GLU -1-0.705-0.80218.6231.1931.1930.0000.0000.0000.000
133A804PHE 0-0.0020.0069.1740.0410.0410.0000.0000.0000.000
134A805LEU 0-0.0150.00313.3580.1810.1810.0000.0000.0000.000
135A806CYS 00.0250.02015.185-0.029-0.0290.0000.0000.0000.000
136A807MET 0-0.030-0.00314.551-0.088-0.0880.0000.0000.0000.000
137A808LYS 10.8010.8758.920-3.294-3.2940.0000.0000.0000.000
138A809ALA 00.002-0.00212.7790.0080.0080.0000.0000.0000.000
139A810LEU 00.0160.00515.351-0.135-0.1350.0000.0000.0000.000
140A811LEU 0-0.0340.0129.430-0.130-0.1300.0000.0000.0000.000
141A812LEU 0-0.0070.02810.856-0.066-0.0660.0000.0000.0000.000
142A813PHE 0-0.0030.00612.142-0.193-0.1930.0000.0000.0000.000
143A814SER 00.023-0.00412.863-0.108-0.1080.0000.0000.0000.000
144A815ILE 0-0.035-0.0108.019-0.032-0.0320.0000.0000.0000.000
145A816ILE 00.0080.03011.2440.0240.0240.0000.0000.0000.000
146A817PRO 00.0230.01112.848-0.048-0.0480.0000.0000.0000.000
147A818VAL 00.0370.03514.3080.0710.0710.0000.0000.0000.000
148A819ASP -1-0.748-0.79017.389-0.117-0.1170.0000.0000.0000.000
149A820GLY 00.0730.05717.9540.0060.0060.0000.0000.0000.000
150A821LEU 00.0010.00813.532-0.056-0.0560.0000.0000.0000.000
151A822LYS 10.7960.91117.3800.0400.0400.0000.0000.0000.000
152A823ASN 0-0.032-0.01119.789-0.004-0.0040.0000.0000.0000.000
153A824GLN 00.0190.01218.4100.0190.0190.0000.0000.0000.000
154A825LYS 10.8550.93920.919-0.128-0.1280.0000.0000.0000.000
155A826PHE 00.0360.02522.2550.0260.0260.0000.0000.0000.000
156A827PHE 00.0530.04214.6260.0470.0470.0000.0000.0000.000
157A828ASP -1-0.686-0.78219.9270.3720.3720.0000.0000.0000.000
158A829GLU -1-0.711-0.77322.2220.4470.4470.0000.0000.0000.000
159A830LEU 00.0050.02118.6490.0260.0260.0000.0000.0000.000
160A831ARG 10.8210.89617.066-0.703-0.7030.0000.0000.0000.000
161A832MET 0-0.0510.01320.5530.0320.0320.0000.0000.0000.000
162A833ASN 00.0210.01424.2480.0070.0070.0000.0000.0000.000
163A834TYR 00.023-0.00619.2630.0660.0660.0000.0000.0000.000
164A835ILE 0-0.0270.00221.2610.0910.0910.0000.0000.0000.000
165A836LYS 10.8000.91622.957-0.490-0.4900.0000.0000.0000.000
166A837GLU -1-0.682-0.79423.3610.7430.7430.0000.0000.0000.000
167A838LEU 00.0040.01819.2080.0380.0380.0000.0000.0000.000
168A839ASP -1-0.694-0.79222.6680.6240.6240.0000.0000.0000.000
169A840ARG 10.7940.88625.921-0.674-0.6740.0000.0000.0000.000
170A841ILE 0-0.029-0.00721.457-0.020-0.0200.0000.0000.0000.000
171A842ILE 0-0.009-0.00822.661-0.007-0.0070.0000.0000.0000.000
172A843ALA 00.0020.01726.084-0.043-0.0430.0000.0000.0000.000
173A844CYS 0-0.075-0.03026.705-0.003-0.0030.0000.0000.0000.000
174A845LYS 10.8270.91325.543-0.800-0.8000.0000.0000.0000.000
175A846ARG 10.7930.90323.153-0.936-0.9360.0000.0000.0000.000
176A847LYS 10.8290.94430.801-0.487-0.4870.0000.0000.0000.000
177A848ASN 00.0440.03332.5680.0310.0310.0000.0000.0000.000
178A849PRO 0-0.0250.02232.163-0.029-0.0290.0000.0000.0000.000
179A850THR 00.0590.00032.8170.0270.0270.0000.0000.0000.000
180A851SER 0-0.042-0.01929.6740.0110.0110.0000.0000.0000.000
181A852CYS 0-0.0010.02428.5870.0420.0420.0000.0000.0000.000
182A853SER 00.018-0.00227.6850.0520.0520.0000.0000.0000.000
183A854ARG 10.8620.92326.924-0.589-0.5890.0000.0000.0000.000
184A855ARG 10.7970.88721.429-1.032-1.0320.0000.0000.0000.000
185A856PHE 00.0270.01622.8720.0850.0850.0000.0000.0000.000
186A857TYR 0-0.0120.01222.6430.0410.0410.0000.0000.0000.000
187A858GLN 0-0.003-0.01821.2170.0410.0410.0000.0000.0000.000
188A859LEU 00.0250.01418.3210.1170.1170.0000.0000.0000.000
189A860THR 00.0220.00317.4720.1000.1000.0000.0000.0000.000
190A861LYS 10.7290.88318.007-0.620-0.6200.0000.0000.0000.000
191A862LEU 00.0410.02412.9980.0160.0160.0000.0000.0000.000
192A863LEU 00.0290.02513.2410.1930.1930.0000.0000.0000.000
193A864ASP -1-0.705-0.82813.2890.8770.8770.0000.0000.0000.000
194A865SER 0-0.108-0.05112.920-0.050-0.0500.0000.0000.0000.000
195A866VAL 00.0430.0297.7900.0650.0650.0000.0000.0000.000
196A867GLN 00.0400.0238.9020.0100.0100.0000.0000.0000.000
197A868PRO 0-0.0130.00110.525-0.195-0.1950.0000.0000.0000.000
198A869ILE 0-0.0080.0036.323-0.391-0.3910.0000.0000.0000.000
199A870ALA 00.0330.0186.4510.0290.0290.0000.0000.0000.000
200A871ARG 10.8500.9296.594-0.030-0.0300.0000.0000.0000.000
201A872GLU -1-0.752-0.8329.064-0.506-0.5060.0000.0000.0000.000
202A873LEU 00.0030.0012.981-2.046-0.7680.135-0.391-1.0230.003
203A874HIS 00.0120.0223.398-4.033-2.1760.203-0.607-1.4530.000
204A875GLN 00.0450.0286.223-1.449-1.4490.0000.0000.0000.000
205A876PHE 0-0.037-0.0113.150-0.783-0.0770.051-0.100-0.6570.000
206A877THR 00.021-0.0252.388-7.924-5.4393.376-1.549-4.311-0.013
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