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: YQJ42

Calculation Name: 3B68-A-MD59-10500ps

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 -12835493.996248
FMO2-HF: Nuclear repulsion 12595635.041486
FMO2-HF: Total energy -239858.954761
FMO2-MP2: Total energy -240499.085893


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.
-140.956-86.53393.585-43.693-104.322-0.001


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.
-140.956-86.53393.585-43.693-104.3220.001
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 : -0.002 / q_NPA : -0.054
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 00.0330.00026.624-0.007-0.0070.0000.0000.0000.000
2A673PHE 0-0.036-0.01720.2580.0400.0400.0000.0000.0000.000
3A674LEU 0-0.033-0.01620.3340.0490.0490.0000.0000.0000.000
4A675ASN 00.0170.03020.8840.1210.1210.0000.0000.0000.000
5A676VAL 0-0.0040.01520.5810.0310.0310.0000.0000.0000.000
6A677LEU 00.0000.00216.9700.0390.0390.0000.0000.0000.000
7A678GLU -1-0.675-0.77016.5770.9600.9600.0000.0000.0000.000
8A679ALA 0-0.0250.01317.8400.0730.0730.0000.0000.0000.000
9A680ILE 00.0010.01115.8490.0080.0080.0000.0000.0000.000
10A681GLU -1-0.726-0.78510.6292.3832.3830.0000.0000.0000.000
11A682PRO 00.0230.0249.791-0.122-0.1220.0000.0000.0000.000
12A683GLY 00.0370.04011.4310.3440.3440.0000.0000.0000.000
13A684VAL 0-0.026-0.0169.6700.4190.4190.0000.0000.0000.000
14A685VAL 0-0.0320.0086.757-0.476-0.4760.0000.0000.0000.000
15A686CYS 0-0.033-0.0127.1240.7770.7770.0000.0000.0000.000
16A687ALA 0-0.003-0.0136.184-0.596-0.5960.0000.0000.0000.000
17A688GLY 00.0130.0237.371-0.596-0.5960.0000.0000.0000.000
18A689HIS 10.7920.9109.1980.8870.8870.0000.0000.0000.000
19A690ASP -1-0.714-0.80511.172-0.070-0.0700.0000.0000.0000.000
20A691ASN 0-0.032-0.02812.340-0.039-0.0390.0000.0000.0000.000
21A692ASN 00.0000.02015.9130.1020.1020.0000.0000.0000.000
22A693GLN 00.0180.03916.5340.0800.0800.0000.0000.0000.000
23A694PRO 00.0060.01916.9130.0220.0220.0000.0000.0000.000
24A695ASP -1-0.764-0.82513.188-0.094-0.0940.0000.0000.0000.000
25A696SER 0-0.027-0.01712.5980.0300.0300.0000.0000.0000.000
26A697PHE 00.0230.0027.345-0.203-0.2030.0000.0000.0000.000
27A698ALA 00.0210.0098.061-0.493-0.4930.0000.0000.0000.000
28A699ALA 00.0220.0218.477-0.671-0.6710.0000.0000.0000.000
29A700LEU 0-0.031-0.0157.479-0.073-0.0730.0000.0000.0000.000
30A701LEU 0-0.017-0.0042.619-0.927-0.3680.477-0.153-0.884-0.001
31A702SER 0-0.021-0.0063.898-3.327-3.1050.002-0.074-0.1500.000
32A703SER 00.0400.0145.943-0.165-0.1650.0000.0000.0000.000
33A704LEU 0-0.0120.0062.767-5.550-1.1123.258-1.749-5.9480.011
34A705ASN 0-0.0210.0061.643-33.197-38.03224.478-10.108-9.535-0.069
35A706GLU -1-0.693-0.7702.9980.009-1.1970.1821.613-0.5890.001
36A707LEU 0-0.013-0.0012.238-2.216-0.2591.735-0.712-2.9800.001
37A708GLY 00.0330.0072.650-1.7520.2700.812-1.008-1.826-0.004
38A709GLU -1-0.719-0.8213.1381.1781.1120.1480.526-0.6070.001
39A710ARG 10.8190.8866.5132.0952.0950.0000.0000.0000.000
40A711GLN 00.032-0.0102.351-1.6970.5163.101-1.655-3.6580.000
41A712LEU 0-0.0370.0096.2770.5600.5600.0000.0000.0000.000
42A713VAL 0-0.0010.0068.5200.1720.1720.0000.0000.0000.000
43A714HIS 10.8420.9189.318-0.251-0.2510.0000.0000.0000.000
44A715VAL 00.0260.0147.7080.1520.1520.0000.0000.0000.000
45A716VAL 00.002-0.0039.889-0.051-0.0510.0000.0000.0000.000
46A717LYS 10.8340.91512.1420.2040.2040.0000.0000.0000.000
47A718TRP 0-0.0270.00111.7960.0450.0450.0000.0000.0000.000
48A719ALA 00.0330.00912.3560.0020.0020.0000.0000.0000.000
49A720LYS 10.8150.92013.3190.5200.5200.0000.0000.0000.000
50A721ALA 0-0.0030.02116.6740.0110.0110.0000.0000.0000.000
51A722LEU 00.0020.02615.6980.0820.0820.0000.0000.0000.000
52A723PRO 00.0250.01519.040-0.094-0.0940.0000.0000.0000.000
53A724GLY 00.0640.05220.906-0.011-0.0110.0000.0000.0000.000
54A725PHE 00.0110.01812.064-0.065-0.0650.0000.0000.0000.000
55A726ARG 10.8340.90117.7280.1300.1300.0000.0000.0000.000
56A727ASN 00.0330.02519.8520.0210.0210.0000.0000.0000.000
57A728LEU 00.0150.02814.142-0.016-0.0160.0000.0000.0000.000
58A729HIS 10.8710.94216.7380.4150.4150.0000.0000.0000.000
59A730VAL 00.0020.00715.461-0.082-0.0820.0000.0000.0000.000
60A731ASP -1-0.686-0.81312.906-0.556-0.5560.0000.0000.0000.000
61A732ASP -1-0.764-0.84811.385-0.792-0.7920.0000.0000.0000.000
62A733GLN 0-0.029-0.01911.156-0.148-0.1480.0000.0000.0000.000
63A734MET 00.0140.0327.923-0.104-0.1040.0000.0000.0000.000
64A735ALA 00.0090.0046.918-0.484-0.4840.0000.0000.0000.000
65A736VAL 0-0.023-0.0056.455-0.808-0.8080.0000.0000.0000.000
66A737ILE 00.0100.0326.837-0.397-0.3970.0000.0000.0000.000
67A738GLN 00.003-0.0042.999-1.400-0.8330.047-0.084-0.5290.000
68A739TYR 0-0.018-0.0212.395-7.929-7.2842.617-1.260-2.003-0.018
69A740SER 0-0.009-0.0064.366-1.031-0.876-0.001-0.004-0.1500.000
70A741TRP 00.0060.0032.964-4.9440.9404.258-1.778-8.3640.000
71A742MET 0-0.0070.0112.397-0.3672.2206.055-1.924-6.7180.005
72A743GLY 00.0340.0073.4004.9565.1810.0360.049-0.3110.000
73A744LEU 0-0.034-0.0216.4161.6851.6850.0000.0000.0000.000
74A745MET 0-0.0610.0072.361-4.688-1.1927.366-2.513-8.3500.025
75A746VAL 00.0250.0092.7912.2295.4161.956-1.517-3.6260.007
76A747PHE 00.0180.0063.456-0.404-0.2730.0530.075-0.2590.002
77A748ALA 00.0140.0034.818-0.701-0.693-0.001-0.007-0.0010.000
78A749MET 0-0.0150.0242.568-6.781-3.1231.820-1.727-3.7510.015
79A750GLY 00.0670.0314.657-2.233-2.0810.000-0.020-0.1320.000
80A751TRP 00.0200.0097.403-0.976-0.9760.0000.0000.0000.000
81A752ARG 10.7920.9062.845-15.278-13.6390.439-0.726-1.3520.007
82A753SER 0-0.004-0.0187.170-0.740-0.7400.0000.0000.0000.000
83A754PHE 0-0.0440.0169.802-0.609-0.6090.0000.0000.0000.000
84A755THR 0-0.024-0.02911.950-0.350-0.3500.0000.0000.0000.000
85A756ASN 00.0090.03411.191-0.003-0.0030.0000.0000.0000.000
86A757VAL 00.0110.02311.358-0.259-0.2590.0000.0000.0000.000
87A758ASN 00.0080.02714.1510.0010.0010.0000.0000.0000.000
88A759SER 00.028-0.00912.116-0.051-0.0510.0000.0000.0000.000
89A760ARG 10.7580.89713.181-1.065-1.0650.0000.0000.0000.000
90A761MET 0-0.060-0.00911.529-0.223-0.2230.0000.0000.0000.000
91A762LEU 0-0.0010.0025.8880.1880.1880.0000.0000.0000.000
92A763TYR 00.027-0.0137.048-0.504-0.5040.0000.0000.0000.000
93A764PHE 0-0.016-0.0162.597-3.9780.5874.686-2.496-6.7550.019
94A765ALA 00.0530.0333.3761.4132.1730.082-0.092-0.751-0.001
95A766PRO 00.0270.0216.096-0.389-0.3890.0000.0000.0000.000
96A767ASP -1-0.716-0.8189.1790.0440.0440.0000.0000.0000.000
97A768LEU 0-0.027-0.0155.355-0.633-0.6330.0000.0000.0000.000
98A769VAL 00.0280.0216.9911.0521.0520.0000.0000.0000.000
99A770PHE 00.017-0.0117.444-0.418-0.4180.0000.0000.0000.000
100A771ASN 00.0090.00010.3480.1950.1950.0000.0000.0000.000
101A772GLU -1-0.710-0.78612.7791.1411.1410.0000.0000.0000.000
102A773TYR 0-0.0030.00014.421-0.060-0.0600.0000.0000.0000.000
103A774ARG 10.7970.88310.847-0.802-0.8020.0000.0000.0000.000
104A775MET 0-0.0280.0069.488-0.166-0.1660.0000.0000.0000.000
105A776HIS 10.8140.90510.600-0.288-0.2880.0000.0000.0000.000
106A777LYS 10.8270.93811.4790.1170.1170.0000.0000.0000.000
107A778SER 00.025-0.0086.209-0.424-0.4240.0000.0000.0000.000
108A779ARG 10.7900.8847.0210.8770.8770.0000.0000.0000.000
109A780MET 00.0380.0782.661-2.887-1.5590.572-0.516-1.3840.007
110A781TYR 00.000-0.0158.0990.6380.6380.0000.0000.0000.000
111A782SER 0-0.056-0.02811.0060.2450.2450.0000.0000.0000.000
112A783GLN 00.0710.0296.1040.1610.1610.0000.0000.0000.000
113A784CYS 0-0.026-0.0157.1100.7870.7870.0000.0000.0000.000
114A785VAL 00.0390.0268.0070.1450.1450.0000.0000.0000.000
115A786ARG 10.7710.8639.220-1.012-1.0120.0000.0000.0000.000
116A787MET 0-0.0040.0033.654-0.6260.7580.367-0.636-1.1160.006
117A788ARG 10.8660.9257.542-1.472-1.4720.0000.0000.0000.000
118A789HIS 10.7930.90010.289-1.596-1.5960.0000.0000.0000.000
119A790LEU 0-0.030-0.0187.884-0.166-0.1660.0000.0000.0000.000
120A791SER 00.034-0.0109.0790.0400.0400.0000.0000.0000.000
121A792GLN 00.0200.01610.691-0.385-0.3850.0000.0000.0000.000
122A793GLU -1-0.707-0.80713.9430.9420.9420.0000.0000.0000.000
123A794PHE 00.0080.0089.538-0.247-0.2470.0000.0000.0000.000
124A795GLY 00.0470.04015.058-0.143-0.1430.0000.0000.0000.000
125A796TRP 0-0.037-0.02516.816-0.109-0.1090.0000.0000.0000.000
126A797LEU 0-0.019-0.00817.252-0.134-0.1340.0000.0000.0000.000
127A798GLN 00.0390.04420.001-0.080-0.0800.0000.0000.0000.000
128A799ILE 0-0.0320.02015.497-0.072-0.0720.0000.0000.0000.000
129A800THR 00.0480.02517.9660.1240.1240.0000.0000.0000.000
130A801PRO 00.0100.00516.1350.1080.1080.0000.0000.0000.000
131A802GLN 00.0040.00916.4930.0840.0840.0000.0000.0000.000
132A803GLU -1-0.706-0.81018.5020.8610.8610.0000.0000.0000.000
133A804PHE 00.0010.0019.230-0.019-0.0190.0000.0000.0000.000
134A805LEU 0-0.0100.00313.6650.0660.0660.0000.0000.0000.000
135A806CYS 0-0.0090.02514.947-0.109-0.1090.0000.0000.0000.000
136A807MET 0-0.0070.05414.351-0.124-0.1240.0000.0000.0000.000
137A808LYS 10.7920.8748.358-2.384-2.3840.0000.0000.0000.000
138A809ALA 0-0.009-0.00412.335-0.219-0.2190.0000.0000.0000.000
139A810LEU 00.016-0.00215.090-0.229-0.2290.0000.0000.0000.000
140A811LEU 0-0.0080.0119.332-0.241-0.2410.0000.0000.0000.000
141A812LEU 0-0.0050.03110.050-0.477-0.4770.0000.0000.0000.000
142A813PHE 0-0.0090.00311.377-0.389-0.3890.0000.0000.0000.000
143A814SER 00.0170.00312.1090.2090.2090.0000.0000.0000.000
144A815ILE 0-0.0060.0106.3790.0240.0240.0000.0000.0000.000
145A816ILE 00.0070.03410.109-0.191-0.1910.0000.0000.0000.000
146A817PRO 00.0060.01110.845-0.007-0.0070.0000.0000.0000.000
147A818VAL 0-0.037-0.00112.5040.0940.0940.0000.0000.0000.000
148A819ASP -1-0.696-0.78715.208-0.413-0.4130.0000.0000.0000.000
149A820GLY 0-0.0120.03215.7310.0580.0580.0000.0000.0000.000
150A821LEU 0-0.014-0.00811.738-0.017-0.0170.0000.0000.0000.000
151A822LYS 10.8260.91615.4280.5510.5510.0000.0000.0000.000
152A823ASN 0-0.0130.02717.6790.0800.0800.0000.0000.0000.000
153A824GLN 0-0.019-0.00316.258-0.066-0.0660.0000.0000.0000.000
154A825LYS 10.8540.93419.0650.1690.1690.0000.0000.0000.000
155A826PHE 00.0330.01220.3360.0340.0340.0000.0000.0000.000
156A827PHE 00.0380.01913.0260.0290.0290.0000.0000.0000.000
157A828ASP -1-0.694-0.80118.015-0.281-0.2810.0000.0000.0000.000
158A829GLU -1-0.733-0.79720.4570.0120.0120.0000.0000.0000.000
159A830LEU 0-0.0230.01017.0150.0450.0450.0000.0000.0000.000
160A831ARG 10.8110.87716.1390.1800.1800.0000.0000.0000.000
161A832MET 0-0.0680.00319.1890.0780.0780.0000.0000.0000.000
162A833ASN 00.0340.02822.8900.0340.0340.0000.0000.0000.000
163A834TYR 00.020-0.01619.0300.0890.0890.0000.0000.0000.000
164A835ILE 0-0.011-0.00120.4850.0910.0910.0000.0000.0000.000
165A836LYS 10.8010.90222.646-0.094-0.0940.0000.0000.0000.000
166A837GLU -1-0.698-0.80222.6210.3290.3290.0000.0000.0000.000
167A838LEU 00.024-0.00818.9080.0530.0530.0000.0000.0000.000
168A839ASP -1-0.674-0.80722.5660.3250.3250.0000.0000.0000.000
169A840ARG 10.7850.90026.072-0.236-0.2360.0000.0000.0000.000
170A841ILE 0-0.0180.00020.8580.0050.0050.0000.0000.0000.000
171A842ILE 0-0.047-0.00522.6650.0360.0360.0000.0000.0000.000
172A843ALA 00.0460.02225.866-0.005-0.0050.0000.0000.0000.000
173A844CYS 0-0.0410.00927.139-0.026-0.0260.0000.0000.0000.000
174A845LYS 10.8390.92828.550-0.425-0.4250.0000.0000.0000.000
175A846ARG 10.7980.88225.308-0.559-0.5590.0000.0000.0000.000
176A847LYS 10.8830.97032.000-0.246-0.2460.0000.0000.0000.000
177A848ASN 00.0020.00534.661-0.033-0.0330.0000.0000.0000.000
178A849PRO 00.0520.02233.2400.0270.0270.0000.0000.0000.000
179A850THR 0-0.0330.01132.1930.0060.0060.0000.0000.0000.000
180A851SER 00.0000.00930.7790.0310.0310.0000.0000.0000.000
181A852CYS 00.0200.02328.4750.0470.0470.0000.0000.0000.000
182A853SER 00.0260.01527.2850.0200.0200.0000.0000.0000.000
183A854ARG 10.7920.90926.857-0.425-0.4250.0000.0000.0000.000
184A855ARG 10.7620.86121.259-0.817-0.8170.0000.0000.0000.000
185A856PHE 00.0460.01922.7780.0650.0650.0000.0000.0000.000
186A857TYR 0-0.047-0.00622.368-0.008-0.0080.0000.0000.0000.000
187A858GLN 00.0200.01520.9970.0420.0420.0000.0000.0000.000
188A859LEU 00.0450.01718.2690.1040.1040.0000.0000.0000.000
189A860THR 00.0530.00917.2220.0620.0620.0000.0000.0000.000
190A861LYS 10.7260.86917.700-0.461-0.4610.0000.0000.0000.000
191A862LEU 00.0300.02713.7420.0060.0060.0000.0000.0000.000
192A863LEU 00.0000.03113.0890.1800.1800.0000.0000.0000.000
193A864ASP -1-0.692-0.81812.9600.2420.2420.0000.0000.0000.000
194A865SER 0-0.102-0.04413.044-0.014-0.0140.0000.0000.0000.000
195A866VAL 00.0530.0297.4160.1720.1720.0000.0000.0000.000
196A867GLN 00.0220.0048.994-0.328-0.3280.0000.0000.0000.000
197A868PRO 0-0.029-0.00910.895-0.305-0.3050.0000.0000.0000.000
198A869ILE 00.0230.0225.723-0.145-0.1450.0000.0000.0000.000
199A870ALA 00.0550.0206.4910.2800.2800.0000.0000.0000.000
200A871ARG 10.7910.9117.092-0.066-0.0660.0000.0000.0000.000
201A872GLU -1-0.715-0.8209.2440.6390.6390.0000.0000.0000.000
202A873LEU 00.0070.0092.728-1.856-0.3030.403-0.530-1.4260.004
203A874HIS 00.0310.0253.219-8.814-6.2280.186-0.924-1.849-0.007
204A875GLN 0-0.007-0.0076.552-0.057-0.0570.0000.0000.0000.000
205A876PHE 00.000-0.0022.739-0.6610.0840.200-0.131-0.8150.001
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