FMODB

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

Last updated: 2024-05-02

All entries: 37386

Number of unique PDB entries: 7781

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FMODB ID: 8J4RY

Calculation Name: 3B68-A-MD59-10100ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: (2s)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

ligand 3-letter code: B68

PDB ID: 3B68

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 OptH
Protonation Other
Complement No
Water Crystal waters in PDB
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 2032
LigandCharge B68=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12829707.45307
FMO2-HF: Nuclear repulsion 12589848.384417
FMO2-HF: Total energy -239859.068654
FMO2-MP2: Total energy -240499.155372


3D Structure
Snapshot
 
Ligand structure

B68

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.
-140.749-80.55685.136-41.967-103.355-0.015


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:B68 )


Summations of interaction energy for fragment #2032(B:2703:B68 )
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.
-140.749-80.55685.136-41.967-103.3550.015
Interaction energy analysis for fragmet #2032(B:2703:B68 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.043
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 00.0660.00826.646-0.008-0.0080.0000.0000.0000.000
2A673PHE 0-0.049-0.02220.1440.0390.0390.0000.0000.0000.000
3A674LEU 00.004-0.00819.8360.0430.0430.0000.0000.0000.000
4A675ASN 00.0540.04420.8100.1230.1230.0000.0000.0000.000
5A676VAL 00.0100.02820.6050.0280.0280.0000.0000.0000.000
6A677LEU 0-0.0020.00516.8040.0370.0370.0000.0000.0000.000
7A678GLU -1-0.681-0.77516.5730.9550.9550.0000.0000.0000.000
8A679ALA 00.0040.02917.8780.0740.0740.0000.0000.0000.000
9A680ILE 0-0.0260.00315.771-0.005-0.0050.0000.0000.0000.000
10A681GLU -1-0.712-0.78410.5032.4032.4030.0000.0000.0000.000
11A682PRO 0-0.0100.0189.871-0.119-0.1190.0000.0000.0000.000
12A683GLY 00.0570.04711.5420.3320.3320.0000.0000.0000.000
13A684VAL 0-0.0270.0099.8450.3940.3940.0000.0000.0000.000
14A685VAL 0-0.0510.0096.764-0.579-0.5790.0000.0000.0000.000
15A686CYS 0-0.011-0.0087.2450.7630.7630.0000.0000.0000.000
16A687ALA 00.000-0.0096.108-0.525-0.5250.0000.0000.0000.000
17A688GLY 00.0380.0357.500-0.610-0.6100.0000.0000.0000.000
18A689HIS 10.7930.9229.2080.7880.7880.0000.0000.0000.000
19A690ASP -1-0.676-0.78911.237-0.059-0.0590.0000.0000.0000.000
20A691ASN 0-0.023-0.03512.309-0.033-0.0330.0000.0000.0000.000
21A692ASN 00.0240.06415.7190.0700.0700.0000.0000.0000.000
22A693GLN 00.0010.04816.7310.0440.0440.0000.0000.0000.000
23A694PRO 0-0.028-0.01017.0410.0120.0120.0000.0000.0000.000
24A695ASP -1-0.737-0.81013.403-0.088-0.0880.0000.0000.0000.000
25A696SER 0-0.010-0.01712.747-0.002-0.0020.0000.0000.0000.000
26A697PHE 00.0460.0157.375-0.202-0.2020.0000.0000.0000.000
27A698ALA 00.0400.0208.281-0.516-0.5160.0000.0000.0000.000
28A699ALA 00.0290.0238.921-0.661-0.6610.0000.0000.0000.000
29A700LEU 0-0.027-0.0107.729-0.191-0.1910.0000.0000.0000.000
30A701LEU 0-0.0040.0042.867-0.998-0.4190.204-0.111-0.671-0.001
31A702SER 0-0.0080.0014.137-2.999-2.8550.000-0.030-0.1140.000
32A703SER 00.008-0.0056.252-0.118-0.1180.0000.0000.0000.000
33A704LEU 0-0.0160.0012.781-5.139-0.9582.287-1.432-5.0350.010
34A705ASN 00.0090.0201.742-32.490-33.07717.942-8.258-9.096-0.064
35A706GLU -1-0.691-0.7903.035-0.084-1.0870.1331.404-0.5330.001
36A707LEU 0-0.035-0.0092.180-1.985-0.2142.189-0.780-3.1790.001
37A708GLY 00.0420.0102.822-1.1270.7470.419-0.806-1.487-0.003
38A709GLU -1-0.705-0.8143.3860.2010.5290.0730.152-0.5530.000
39A710ARG 10.8070.8846.7091.9151.9150.0000.0000.0000.000
40A711GLN 00.002-0.0112.326-2.5690.0132.047-1.529-3.1000.004
41A712LEU 0-0.0100.0206.1860.4860.4860.0000.0000.0000.000
42A713VAL 0-0.019-0.0018.4390.1430.1430.0000.0000.0000.000
43A714HIS 10.8390.8999.420-0.364-0.3640.0000.0000.0000.000
44A715VAL 00.0250.0187.6130.1370.1370.0000.0000.0000.000
45A716VAL 00.003-0.0039.853-0.078-0.0780.0000.0000.0000.000
46A717LYS 10.7740.89712.0410.1680.1680.0000.0000.0000.000
47A718TRP 0-0.021-0.00211.6130.0300.0300.0000.0000.0000.000
48A719ALA 00.0390.01012.229-0.001-0.0010.0000.0000.0000.000
49A720LYS 10.8410.91913.2920.5770.5770.0000.0000.0000.000
50A721ALA 00.0080.03116.5260.0090.0090.0000.0000.0000.000
51A722LEU 0-0.0080.01615.5300.0810.0810.0000.0000.0000.000
52A723PRO 00.0220.01318.929-0.100-0.1000.0000.0000.0000.000
53A724GLY 00.0850.06020.862-0.011-0.0110.0000.0000.0000.000
54A725PHE 00.0020.01111.937-0.067-0.0670.0000.0000.0000.000
55A726ARG 10.8170.90017.6050.1200.1200.0000.0000.0000.000
56A727ASN 0-0.0140.01019.7840.0210.0210.0000.0000.0000.000
57A728LEU 0-0.0040.01514.143-0.020-0.0200.0000.0000.0000.000
58A729HIS 10.8590.94516.3680.4610.4610.0000.0000.0000.000
59A730VAL 00.0160.00415.374-0.086-0.0860.0000.0000.0000.000
60A731ASP -1-0.700-0.82012.877-0.608-0.6080.0000.0000.0000.000
61A732ASP -1-0.716-0.82211.322-0.850-0.8500.0000.0000.0000.000
62A733GLN 00.0020.00711.067-0.129-0.1290.0000.0000.0000.000
63A734MET 0-0.0220.0137.866-0.096-0.0960.0000.0000.0000.000
64A735ALA 0-0.025-0.0077.034-0.512-0.5120.0000.0000.0000.000
65A736VAL 0-0.0010.0106.326-0.840-0.8400.0000.0000.0000.000
66A737ILE 00.0160.0306.821-0.503-0.5030.0000.0000.0000.000
67A738GLN 00.0370.0242.947-1.441-0.8600.058-0.082-0.5560.000
68A739TYR 00.003-0.0132.431-8.021-7.2182.467-1.258-2.013-0.017
69A740SER 0-0.012-0.0164.302-1.084-0.911-0.001-0.007-0.1660.000
70A741TRP 00.0110.0062.872-5.3170.9305.112-1.931-9.428-0.002
71A742MET 0-0.0080.0092.311-0.6212.0667.044-2.234-7.4970.004
72A743GLY 00.0350.0073.2485.1215.2770.0660.147-0.3690.000
73A744LEU 0-0.023-0.0136.2871.7091.7090.0000.0000.0000.000
74A745MET 0-0.0740.0102.371-4.782-1.3317.813-2.684-8.5790.027
75A746VAL 00.0200.0082.7111.8295.1032.287-1.634-3.9270.008
76A747PHE 00.011-0.0053.497-0.426-0.2210.0570.026-0.2880.002
77A748ALA 00.0160.0085.042-0.769-0.766-0.001-0.0060.0030.000
78A749MET 0-0.0320.0172.527-6.664-2.8852.351-1.847-4.2820.016
79A750GLY 00.0590.0244.622-2.294-2.1240.000-0.024-0.1450.000
80A751TRP 00.0170.0097.282-0.909-0.9090.0000.0000.0000.000
81A752ARG 10.8030.9042.718-16.579-14.7690.798-0.903-1.7060.010
82A753SER 0-0.015-0.0267.112-0.777-0.7770.0000.0000.0000.000
83A754PHE 0-0.0630.0029.654-0.625-0.6250.0000.0000.0000.000
84A755THR 00.005-0.01112.042-0.317-0.3170.0000.0000.0000.000
85A756ASN 00.0230.02610.9720.0130.0130.0000.0000.0000.000
86A757VAL 00.0040.01511.228-0.291-0.2910.0000.0000.0000.000
87A758ASN 00.0300.03414.032-0.084-0.0840.0000.0000.0000.000
88A759SER 00.0170.00112.137-0.079-0.0790.0000.0000.0000.000
89A760ARG 10.7740.90313.202-1.087-1.0870.0000.0000.0000.000
90A761MET 0-0.062-0.01811.492-0.250-0.2500.0000.0000.0000.000
91A762LEU 00.0000.0046.1600.1870.1870.0000.0000.0000.000
92A763TYR 00.0340.0076.941-0.632-0.6320.0000.0000.0000.000
93A764PHE 0-0.003-0.0072.631-4.1720.6573.859-2.374-6.3150.020
94A765ALA 00.0490.0313.2571.5592.3640.151-0.085-0.871-0.001
95A766PRO 00.0360.0296.032-0.379-0.3790.0000.0000.0000.000
96A767ASP -1-0.734-0.8249.1340.1430.1430.0000.0000.0000.000
97A768LEU 0-0.017-0.0085.264-0.667-0.6670.0000.0000.0000.000
98A769VAL 00.0240.0207.0310.9860.9860.0000.0000.0000.000
99A770PHE 00.009-0.0157.502-0.492-0.4920.0000.0000.0000.000
100A771ASN 00.0380.02610.2970.2030.2030.0000.0000.0000.000
101A772GLU -1-0.691-0.78412.9001.1351.1350.0000.0000.0000.000
102A773TYR 0-0.033-0.01914.373-0.082-0.0820.0000.0000.0000.000
103A774ARG 10.7830.87711.069-0.828-0.8280.0000.0000.0000.000
104A775MET 0-0.0430.0089.480-0.185-0.1850.0000.0000.0000.000
105A776HIS 10.8040.91510.726-0.252-0.2520.0000.0000.0000.000
106A777LYS 10.8130.91611.7580.1390.1390.0000.0000.0000.000
107A778SER 00.027-0.0066.352-0.399-0.3990.0000.0000.0000.000
108A779ARG 10.8070.8977.1060.8490.8490.0000.0000.0000.000
109A780MET 00.0330.0782.834-2.564-1.2430.329-0.491-1.1590.006
110A781TYR 00.0300.0098.2530.6520.6520.0000.0000.0000.000
111A782SER 0-0.021-0.00710.9250.2720.2720.0000.0000.0000.000
112A783GLN 00.0880.0335.9670.1790.1790.0000.0000.0000.000
113A784CYS 0-0.018-0.0166.8790.8050.8050.0000.0000.0000.000
114A785VAL 00.0340.0237.7840.1710.1710.0000.0000.0000.000
115A786ARG 10.7650.8718.836-1.054-1.0540.0000.0000.0000.000
116A787MET 0-0.0150.0013.431-0.7440.7180.734-0.790-1.4050.008
117A788ARG 10.8680.9307.421-1.349-1.3490.0000.0000.0000.000
118A789HIS 10.8090.92210.287-1.600-1.6000.0000.0000.0000.000
119A790LEU 0-0.024-0.0147.659-0.162-0.1620.0000.0000.0000.000
120A791SER 00.035-0.0099.0560.0420.0420.0000.0000.0000.000
121A792GLN 00.0070.01810.611-0.403-0.4030.0000.0000.0000.000
122A793GLU -1-0.696-0.78413.7210.9770.9770.0000.0000.0000.000
123A794PHE 00.0130.0169.387-0.249-0.2490.0000.0000.0000.000
124A795GLY 00.0450.03914.976-0.149-0.1490.0000.0000.0000.000
125A796TRP 0-0.030-0.02216.918-0.123-0.1230.0000.0000.0000.000
126A797LEU 0-0.0120.01117.087-0.141-0.1410.0000.0000.0000.000
127A798GLN 00.0240.04419.775-0.106-0.1060.0000.0000.0000.000
128A799ILE 0-0.0340.00615.487-0.063-0.0630.0000.0000.0000.000
129A800THR 00.0340.01218.0280.1190.1190.0000.0000.0000.000
130A801PRO 00.0340.01516.1820.1050.1050.0000.0000.0000.000
131A802GLN 0-0.006-0.00216.4780.0640.0640.0000.0000.0000.000
132A803GLU -1-0.685-0.79718.3880.8830.8830.0000.0000.0000.000
133A804PHE 00.0000.0019.209-0.077-0.0770.0000.0000.0000.000
134A805LEU 0-0.0090.00613.6810.0590.0590.0000.0000.0000.000
135A806CYS 00.0240.02014.935-0.119-0.1190.0000.0000.0000.000
136A807MET 0-0.0280.04714.352-0.141-0.1410.0000.0000.0000.000
137A808LYS 10.7960.8828.348-2.383-2.3830.0000.0000.0000.000
138A809ALA 0-0.004-0.00312.282-0.228-0.2280.0000.0000.0000.000
139A810LEU 00.0100.00015.001-0.240-0.2400.0000.0000.0000.000
140A811LEU 00.0020.0219.134-0.251-0.2510.0000.0000.0000.000
141A812LEU 00.0020.0319.991-0.513-0.5130.0000.0000.0000.000
142A813PHE 0-0.0080.00311.333-0.410-0.4100.0000.0000.0000.000
143A814SER 00.010-0.00211.9820.2220.2220.0000.0000.0000.000
144A815ILE 0-0.0090.0106.3610.0500.0500.0000.0000.0000.000
145A816ILE 00.0010.02510.005-0.195-0.1950.0000.0000.0000.000
146A817PRO 00.0110.02010.6570.0220.0220.0000.0000.0000.000
147A818VAL 00.0050.01512.3940.1150.1150.0000.0000.0000.000
148A819ASP -1-0.743-0.79115.117-0.427-0.4270.0000.0000.0000.000
149A820GLY 00.0310.03215.6690.0660.0660.0000.0000.0000.000
150A821LEU 0-0.010-0.00411.715-0.038-0.0380.0000.0000.0000.000
151A822LYS 10.7850.90015.2750.6070.6070.0000.0000.0000.000
152A823ASN 0-0.0150.00917.4930.0840.0840.0000.0000.0000.000
153A824GLN 00.004-0.00616.180-0.073-0.0730.0000.0000.0000.000
154A825LYS 10.8480.91918.9060.1850.1850.0000.0000.0000.000
155A826PHE 00.0580.02820.2310.0370.0370.0000.0000.0000.000
156A827PHE 00.0650.03512.8210.0380.0380.0000.0000.0000.000
157A828ASP -1-0.750-0.82617.968-0.286-0.2860.0000.0000.0000.000
158A829GLU -1-0.697-0.78320.3800.0060.0060.0000.0000.0000.000
159A830LEU 00.0030.02117.1010.0480.0480.0000.0000.0000.000
160A831ARG 10.7990.87116.0230.1930.1930.0000.0000.0000.000
161A832MET 0-0.0630.00619.0830.0820.0820.0000.0000.0000.000
162A833ASN 0-0.0010.00222.7370.0230.0230.0000.0000.0000.000
163A834TYR 00.026-0.02419.0420.1000.1000.0000.0000.0000.000
164A835ILE 0-0.0100.00620.4870.0950.0950.0000.0000.0000.000
165A836LYS 10.7880.90622.737-0.101-0.1010.0000.0000.0000.000
166A837GLU -1-0.695-0.79222.6290.3240.3240.0000.0000.0000.000
167A838LEU 00.0550.02619.0150.0510.0510.0000.0000.0000.000
168A839ASP -1-0.717-0.81222.6390.3280.3280.0000.0000.0000.000
169A840ARG 10.8020.90626.209-0.240-0.2400.0000.0000.0000.000
170A841ILE 00.0040.01320.7220.0040.0040.0000.0000.0000.000
171A842ILE 0-0.0140.01022.6050.0180.0180.0000.0000.0000.000
172A843ALA 00.0320.01025.866-0.005-0.0050.0000.0000.0000.000
173A844CYS 0-0.069-0.00627.292-0.013-0.0130.0000.0000.0000.000
174A845LYS 10.8180.89828.601-0.429-0.4290.0000.0000.0000.000
175A846ARG 10.8140.89825.386-0.566-0.5660.0000.0000.0000.000
176A847LYS 10.8370.93832.069-0.248-0.2480.0000.0000.0000.000
177A848ASN 00.0100.01634.328-0.033-0.0330.0000.0000.0000.000
178A849PRO 00.0320.02433.3250.0250.0250.0000.0000.0000.000
179A850THR 0-0.016-0.01932.1610.0120.0120.0000.0000.0000.000
180A851SER 0-0.0110.00330.6560.0320.0320.0000.0000.0000.000
181A852CYS 0-0.0180.00028.4360.0430.0430.0000.0000.0000.000
182A853SER 0-0.045-0.00127.3270.0230.0230.0000.0000.0000.000
183A854ARG 10.8780.93826.671-0.434-0.4340.0000.0000.0000.000
184A855ARG 10.7770.86121.125-0.836-0.8360.0000.0000.0000.000
185A856PHE 00.0450.01322.8030.0670.0670.0000.0000.0000.000
186A857TYR 0-0.048-0.00722.409-0.006-0.0060.0000.0000.0000.000
187A858GLN 0-0.004-0.01220.8700.0450.0450.0000.0000.0000.000
188A859LEU 00.0430.00718.2430.1000.1000.0000.0000.0000.000
189A860THR 00.0350.00617.2560.0570.0570.0000.0000.0000.000
190A861LYS 10.7570.88317.606-0.469-0.4690.0000.0000.0000.000
191A862LEU 00.0230.02113.7570.0070.0070.0000.0000.0000.000
192A863LEU 0-0.0040.02612.9050.1890.1890.0000.0000.0000.000
193A864ASP -1-0.693-0.82012.8710.2620.2620.0000.0000.0000.000
194A865SER 0-0.079-0.03013.0770.0030.0030.0000.0000.0000.000
195A866VAL 00.0390.0267.3730.1890.1890.0000.0000.0000.000
196A867GLN 00.0060.0008.789-0.288-0.2880.0000.0000.0000.000
197A868PRO 00.003-0.00510.843-0.281-0.2810.0000.0000.0000.000
198A869ILE 0-0.0120.0105.647-0.036-0.0360.0000.0000.0000.000
199A870ALA 00.0400.0136.4360.3440.3440.0000.0000.0000.000
200A871ARG 10.7790.8947.150-0.050-0.0500.0000.0000.0000.000
201A872GLU -1-0.681-0.7819.1700.6480.6480.0000.0000.0000.000
202A873LEU 00.0100.0012.826-2.164-0.3850.350-0.576-1.5520.004
203A874HIS 00.0200.0173.344-8.083-5.7990.114-0.778-1.619-0.005
204A875GLN 00.0150.0146.406-0.171-0.1710.0000.0000.0000.000
205A876PHE 0-0.030-0.0113.001-0.7070.0420.114-0.119-0.7440.001
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