FMODB

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

Last updated: 2025-04-23

All entries: 37539

Number of unique PDB entries: 7791

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FMODB ID: 4N8VN

Calculation Name: 3B68-A-MD59-10700ps

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:

Apendix: None


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
LigandResidueName B68
LigandFragmentNumber 2032
LigandCharge B68=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12807698.497471
FMO2-HF: Nuclear repulsion 12567839.78553
FMO2-HF: Total energy -239858.71194
FMO2-MP2: Total energy -240498.757941


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.
-141.838-85.00889.387-41.885-104.326-0.008


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.
-141.838-85.00889.387-41.885-104.3260.008
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 : 0.006 / 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 0-0.006-0.01726.621-0.006-0.0060.0000.0000.0000.000
2A673PHE 0-0.033-0.02320.0700.0300.0300.0000.0000.0000.000
3A674LEU 0-0.013-0.01220.1610.0320.0320.0000.0000.0000.000
4A675ASN 00.0460.03520.8240.1140.1140.0000.0000.0000.000
5A676VAL 0-0.0150.01120.6320.0200.0200.0000.0000.0000.000
6A677LEU 0-0.018-0.00317.0050.0290.0290.0000.0000.0000.000
7A678GLU -1-0.678-0.78916.6080.9030.9030.0000.0000.0000.000
8A679ALA 00.0200.04317.6320.0750.0750.0000.0000.0000.000
9A680ILE 0-0.0130.01215.8810.0060.0060.0000.0000.0000.000
10A681GLU -1-0.696-0.77510.6012.1862.1860.0000.0000.0000.000
11A682PRO 0-0.0150.01510.101-0.068-0.0680.0000.0000.0000.000
12A683GLY 00.0510.04711.2650.3950.3950.0000.0000.0000.000
13A684VAL 0-0.0110.0039.8350.3870.3870.0000.0000.0000.000
14A685VAL 0-0.0150.0116.770-0.548-0.5480.0000.0000.0000.000
15A686CYS 0-0.056-0.0157.1310.7460.7460.0000.0000.0000.000
16A687ALA 0-0.003-0.0126.274-0.582-0.5820.0000.0000.0000.000
17A688GLY 00.0220.0347.485-0.566-0.5660.0000.0000.0000.000
18A689HIS 10.7890.9059.2500.5330.5330.0000.0000.0000.000
19A690ASP -1-0.712-0.82511.2210.0130.0130.0000.0000.0000.000
20A691ASN 0-0.033-0.03412.3010.0210.0210.0000.0000.0000.000
21A692ASN 00.0540.05715.8140.0900.0900.0000.0000.0000.000
22A693GLN 00.0010.04616.9120.0450.0450.0000.0000.0000.000
23A694PRO 00.0160.01717.1030.0240.0240.0000.0000.0000.000
24A695ASP -1-0.749-0.81013.5020.1120.1120.0000.0000.0000.000
25A696SER 0-0.028-0.01912.960-0.007-0.0070.0000.0000.0000.000
26A697PHE 00.0310.0047.536-0.166-0.1660.0000.0000.0000.000
27A698ALA 00.0240.0138.358-0.458-0.4580.0000.0000.0000.000
28A699ALA 00.0250.0288.933-0.657-0.6570.0000.0000.0000.000
29A700LEU 0-0.039-0.0147.880-0.131-0.1310.0000.0000.0000.000
30A701LEU 0-0.0080.0012.884-0.748-0.2090.130-0.102-0.567-0.001
31A702SER 0-0.032-0.0114.118-2.939-2.8000.000-0.029-0.1100.000
32A703SER 00.0410.0096.218-0.225-0.2250.0000.0000.0000.000
33A704LEU 0-0.0120.0052.930-4.974-0.7631.660-1.307-4.5640.010
34A705ASN 00.0040.0231.707-32.667-34.51619.663-8.766-9.049-0.063
35A706GLU -1-0.684-0.8013.010-0.222-1.4030.1511.595-0.5660.001
36A707LEU 0-0.018-0.0072.282-1.9190.0671.345-0.659-2.6720.000
37A708GLY 00.0350.0062.659-2.0180.0690.943-1.107-1.923-0.004
38A709GLU -1-0.699-0.8163.0760.9460.7240.1880.716-0.6810.001
39A710ARG 10.7750.8796.4371.9741.9740.0000.0000.0000.000
40A711GLN 0-0.008-0.0322.113-1.624-0.5625.032-1.939-4.1550.000
41A712LEU 00.0020.0216.1270.5460.5460.0000.0000.0000.000
42A713VAL 00.0070.0108.2790.1850.1850.0000.0000.0000.000
43A714HIS 10.8280.8999.322-0.156-0.1560.0000.0000.0000.000
44A715VAL 00.0170.0127.7040.1560.1560.0000.0000.0000.000
45A716VAL 00.0080.0009.976-0.059-0.0590.0000.0000.0000.000
46A717LYS 10.8560.92812.2160.3170.3170.0000.0000.0000.000
47A718TRP 0-0.027-0.00311.6370.0320.0320.0000.0000.0000.000
48A719ALA 00.0410.01412.3180.0060.0060.0000.0000.0000.000
49A720LYS 10.8360.91813.4320.6870.6870.0000.0000.0000.000
50A721ALA 0-0.0070.01316.4980.0290.0290.0000.0000.0000.000
51A722LEU 00.0230.04415.5660.0890.0890.0000.0000.0000.000
52A723PRO 00.0460.02119.029-0.099-0.0990.0000.0000.0000.000
53A724GLY 00.0760.05420.801-0.018-0.0180.0000.0000.0000.000
54A725PHE 0-0.0020.01211.886-0.066-0.0660.0000.0000.0000.000
55A726ARG 10.8490.91917.5770.2210.2210.0000.0000.0000.000
56A727ASN 00.0040.02319.7470.0310.0310.0000.0000.0000.000
57A728LEU 00.0050.02514.227-0.014-0.0140.0000.0000.0000.000
58A729HIS 10.8250.90816.5030.5300.5300.0000.0000.0000.000
59A730VAL 00.0270.01615.326-0.100-0.1000.0000.0000.0000.000
60A731ASP -1-0.686-0.81212.795-0.696-0.6960.0000.0000.0000.000
61A732ASP -1-0.721-0.82411.239-0.970-0.9700.0000.0000.0000.000
62A733GLN 0-0.019-0.00811.039-0.152-0.1520.0000.0000.0000.000
63A734MET 0-0.0300.0127.814-0.120-0.1200.0000.0000.0000.000
64A735ALA 0-0.014-0.0086.934-0.559-0.5590.0000.0000.0000.000
65A736VAL 00.0080.0126.360-0.884-0.8840.0000.0000.0000.000
66A737ILE 00.0140.0306.839-0.441-0.4410.0000.0000.0000.000
67A738GLN 00.012-0.0083.042-1.534-0.9740.039-0.085-0.5130.000
68A739TYR 0-0.003-0.0132.405-8.489-7.6212.450-1.307-2.012-0.018
69A740SER 0-0.014-0.0124.296-1.279-1.102-0.001-0.007-0.1690.000
70A741TRP 00.0150.0052.915-5.4941.0354.964-1.893-9.600-0.003
71A742MET 0-0.0150.0042.407-1.1222.6275.401-2.177-6.9740.007
72A743GLY 00.0340.0003.3534.8485.0530.0460.074-0.3250.000
73A744LEU 0-0.021-0.0106.2521.7501.7500.0000.0000.0000.000
74A745MET 0-0.0710.0112.280-4.310-0.9097.366-2.505-8.2610.025
75A746VAL 00.0110.0062.7111.7495.0731.811-1.650-3.4850.008
76A747PHE 00.0280.0143.425-0.199-0.0920.0630.105-0.2760.002
77A748ALA 00.0390.0155.009-0.426-0.430-0.001-0.0060.0110.000
78A749MET 0-0.0330.0142.520-6.768-3.0902.708-1.951-4.4340.018
79A750GLY 00.0610.0274.620-2.130-1.9620.000-0.024-0.1450.000
80A751TRP 00.0090.0027.306-0.874-0.8740.0000.0000.0000.000
81A752ARG 10.8010.9112.928-15.996-14.0810.394-0.836-1.4730.008
82A753SER 0-0.021-0.0257.099-0.726-0.7260.0000.0000.0000.000
83A754PHE 0-0.0190.0199.637-0.610-0.6100.0000.0000.0000.000
84A755THR 00.008-0.00111.966-0.336-0.3360.0000.0000.0000.000
85A756ASN 0-0.0020.02511.001-0.103-0.1030.0000.0000.0000.000
86A757VAL 00.0250.02211.111-0.261-0.2610.0000.0000.0000.000
87A758ASN 00.0290.05113.935-0.042-0.0420.0000.0000.0000.000
88A759SER 00.026-0.00612.140-0.052-0.0520.0000.0000.0000.000
89A760ARG 10.7720.89813.211-1.193-1.1930.0000.0000.0000.000
90A761MET 0-0.0200.01011.268-0.242-0.2420.0000.0000.0000.000
91A762LEU 00.0120.0155.8210.1310.1310.0000.0000.0000.000
92A763TYR 00.015-0.0126.831-0.549-0.5490.0000.0000.0000.000
93A764PHE 00.004-0.0012.550-4.0410.3964.807-2.478-6.7650.021
94A765ALA 00.0430.0293.3651.0961.3440.0790.420-0.746-0.001
95A766PRO 00.0390.0246.070-0.342-0.3420.0000.0000.0000.000
96A767ASP -1-0.762-0.8339.1750.2400.2400.0000.0000.0000.000
97A768LEU 0-0.003-0.0045.160-0.646-0.6460.0000.0000.0000.000
98A769VAL 00.0070.0186.7681.1701.1700.0000.0000.0000.000
99A770PHE 00.023-0.0147.663-0.529-0.5290.0000.0000.0000.000
100A771ASN 00.0480.0299.9420.1500.1500.0000.0000.0000.000
101A772GLU -1-0.685-0.78112.7931.2911.2910.0000.0000.0000.000
102A773TYR 0-0.036-0.02914.428-0.087-0.0870.0000.0000.0000.000
103A774ARG 10.8020.90510.899-1.106-1.1060.0000.0000.0000.000
104A775MET 0-0.0370.0109.511-0.177-0.1770.0000.0000.0000.000
105A776HIS 10.8340.92810.756-0.403-0.4030.0000.0000.0000.000
106A777LYS 10.8540.95011.899-0.010-0.0100.0000.0000.0000.000
107A778SER 00.017-0.0146.383-0.433-0.4330.0000.0000.0000.000
108A779ARG 10.8080.8947.1950.7180.7180.0000.0000.0000.000
109A780MET 00.0170.0593.024-2.228-1.0580.162-0.403-0.9290.004
110A781TYR 0-0.003-0.0158.3280.6380.6380.0000.0000.0000.000
111A782SER 0-0.028-0.03011.0690.1990.1990.0000.0000.0000.000
112A783GLN 00.017-0.0156.0400.1620.1620.0000.0000.0000.000
113A784CYS 0-0.025-0.0177.0020.8000.8000.0000.0000.0000.000
114A785VAL 00.0260.0187.9060.1410.1410.0000.0000.0000.000
115A786ARG 10.7450.8589.127-1.095-1.0950.0000.0000.0000.000
116A787MET 00.0020.0053.544-0.7950.6510.443-0.691-1.1970.006
117A788ARG 10.8310.9197.511-1.574-1.5740.0000.0000.0000.000
118A789HIS 10.7900.90310.220-1.597-1.5970.0000.0000.0000.000
119A790LEU 0-0.017-0.0107.755-0.172-0.1720.0000.0000.0000.000
120A791SER 00.028-0.0149.1090.0650.0650.0000.0000.0000.000
121A792GLN 00.0320.02010.693-0.415-0.4150.0000.0000.0000.000
122A793GLU -1-0.710-0.80113.8590.9280.9280.0000.0000.0000.000
123A794PHE 00.0090.0129.440-0.237-0.2370.0000.0000.0000.000
124A795GLY 00.0280.03314.971-0.144-0.1440.0000.0000.0000.000
125A796TRP 0-0.047-0.02616.807-0.122-0.1220.0000.0000.0000.000
126A797LEU 0-0.0090.01317.112-0.143-0.1430.0000.0000.0000.000
127A798GLN 00.0250.03620.012-0.088-0.0880.0000.0000.0000.000
128A799ILE 0-0.0260.01315.542-0.078-0.0780.0000.0000.0000.000
129A800THR 00.0280.02318.0590.1170.1170.0000.0000.0000.000
130A801PRO 00.0470.01316.1490.0910.0910.0000.0000.0000.000
131A802GLN 0-0.0010.01316.5390.0610.0610.0000.0000.0000.000
132A803GLU -1-0.716-0.82118.4590.8430.8430.0000.0000.0000.000
133A804PHE 00.0010.0039.261-0.054-0.0540.0000.0000.0000.000
134A805LEU 00.0020.01213.6150.0450.0450.0000.0000.0000.000
135A806CYS 00.0220.01614.973-0.133-0.1330.0000.0000.0000.000
136A807MET 0-0.0370.05014.229-0.145-0.1450.0000.0000.0000.000
137A808LYS 10.8070.8748.390-2.204-2.2040.0000.0000.0000.000
138A809ALA 00.000-0.00112.346-0.251-0.2510.0000.0000.0000.000
139A810LEU 00.012-0.00115.107-0.244-0.2440.0000.0000.0000.000
140A811LEU 0-0.0070.0188.864-0.236-0.2360.0000.0000.0000.000
141A812LEU 0-0.0030.02910.046-0.528-0.5280.0000.0000.0000.000
142A813PHE 0-0.0070.00411.406-0.400-0.4000.0000.0000.0000.000
143A814SER 00.0190.00612.1360.2570.2570.0000.0000.0000.000
144A815ILE 0-0.0060.0106.3530.0110.0110.0000.0000.0000.000
145A816ILE 00.0100.03410.063-0.227-0.2270.0000.0000.0000.000
146A817PRO 00.0230.01910.7160.0140.0140.0000.0000.0000.000
147A818VAL 0-0.0050.01412.3630.1180.1180.0000.0000.0000.000
148A819ASP -1-0.752-0.80315.086-0.507-0.5070.0000.0000.0000.000
149A820GLY 00.0440.06215.6920.0660.0660.0000.0000.0000.000
150A821LEU 0-0.037-0.01211.544-0.043-0.0430.0000.0000.0000.000
151A822LYS 10.7970.89115.2980.7060.7060.0000.0000.0000.000
152A823ASN 0-0.0200.01317.4130.0970.0970.0000.0000.0000.000
153A824GLN 00.0120.00816.237-0.083-0.0830.0000.0000.0000.000
154A825LYS 10.8700.92918.9220.2270.2270.0000.0000.0000.000
155A826PHE 00.0060.00820.2660.0270.0270.0000.0000.0000.000
156A827PHE 00.0380.02012.9120.0250.0250.0000.0000.0000.000
157A828ASP -1-0.716-0.80917.972-0.374-0.3740.0000.0000.0000.000
158A829GLU -1-0.691-0.78120.346-0.042-0.0420.0000.0000.0000.000
159A830LEU 0-0.0070.01617.0180.0490.0490.0000.0000.0000.000
160A831ARG 10.7920.85716.1890.2770.2770.0000.0000.0000.000
161A832MET 0-0.0420.02419.1970.0790.0790.0000.0000.0000.000
162A833ASN 00.0120.01922.9070.0260.0260.0000.0000.0000.000
163A834TYR 00.0510.00319.2140.1070.1070.0000.0000.0000.000
164A835ILE 0-0.0110.00320.5050.0950.0950.0000.0000.0000.000
165A836LYS 10.8020.91222.682-0.046-0.0460.0000.0000.0000.000
166A837GLU -1-0.654-0.77122.6790.2770.2770.0000.0000.0000.000
167A838LEU 00.0610.02318.9760.0490.0490.0000.0000.0000.000
168A839ASP -1-0.726-0.81322.6830.2810.2810.0000.0000.0000.000
169A840ARG 10.7430.88226.121-0.188-0.1880.0000.0000.0000.000
170A841ILE 0-0.0040.00120.8910.0040.0040.0000.0000.0000.000
171A842ILE 0-0.0150.01222.6710.0270.0270.0000.0000.0000.000
172A843ALA 00.0080.00125.873-0.001-0.0010.0000.0000.0000.000
173A844CYS 0-0.075-0.01527.098-0.028-0.0280.0000.0000.0000.000
174A845LYS 10.8150.92328.561-0.421-0.4210.0000.0000.0000.000
175A846ARG 10.8330.91325.631-0.538-0.5380.0000.0000.0000.000
176A847LYS 10.8830.95532.116-0.240-0.2400.0000.0000.0000.000
177A848ASN 0-0.0100.00334.481-0.040-0.0400.0000.0000.0000.000
178A849PRO 00.0550.02533.3280.0240.0240.0000.0000.0000.000
179A850THR 0-0.028-0.01232.2800.0040.0040.0000.0000.0000.000
180A851SER 0-0.012-0.00730.5300.0280.0280.0000.0000.0000.000
181A852CYS 00.0070.00528.4200.0410.0410.0000.0000.0000.000
182A853SER 00.0070.01627.3060.0120.0120.0000.0000.0000.000
183A854ARG 10.8230.91426.921-0.414-0.4140.0000.0000.0000.000
184A855ARG 10.8010.86921.205-0.804-0.8040.0000.0000.0000.000
185A856PHE 00.0320.01322.8010.0630.0630.0000.0000.0000.000
186A857TYR 0-0.0310.00422.250-0.005-0.0050.0000.0000.0000.000
187A858GLN 00.0030.01621.0740.0510.0510.0000.0000.0000.000
188A859LEU 00.0510.02018.2200.1060.1060.0000.0000.0000.000
189A860THR 00.0440.00417.2120.0550.0550.0000.0000.0000.000
190A861LYS 10.7540.89717.732-0.452-0.4520.0000.0000.0000.000
191A862LEU 00.0360.02713.7300.0190.0190.0000.0000.0000.000
192A863LEU 0-0.0070.02513.1040.1830.1830.0000.0000.0000.000
193A864ASP -1-0.689-0.81812.8760.1770.1770.0000.0000.0000.000
194A865SER 0-0.086-0.03912.9310.0050.0050.0000.0000.0000.000
195A866VAL 00.0600.0307.2160.2040.2040.0000.0000.0000.000
196A867GLN 00.0290.0118.824-0.350-0.3500.0000.0000.0000.000
197A868PRO 0-0.011-0.00710.790-0.270-0.2700.0000.0000.0000.000
198A869ILE 0-0.0090.0095.676-0.078-0.0780.0000.0000.0000.000
199A870ALA 00.0670.0236.4100.3950.3950.0000.0000.0000.000
200A871ARG 10.7910.9137.2300.0180.0180.0000.0000.0000.000
201A872GLU -1-0.758-0.8269.1080.8100.8100.0000.0000.0000.000
202A873LEU 00.0080.0022.806-2.067-0.4110.301-0.532-1.4250.004
203A874HIS 00.0280.0243.280-8.542-6.0770.152-0.866-1.751-0.006
204A875GLN 0-0.0030.0106.500-0.084-0.0840.0000.0000.0000.000
205A876PHE 0-0.038-0.0123.139-0.6760.0480.075-0.112-0.6860.001
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