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FMODB

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

Last updated: 2024-04-05

All entries: 36946

Number of unique PDB entries: 7781

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FMODB ID: Q8JJY

Calculation Name: 3B66-A-MD59-10900ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[(1r,2s)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile

ligand 3-letter code: B66

PDB ID: 3B66

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 B66=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12830458.792138
FMO2-HF: Nuclear repulsion 12590714.714913
FMO2-HF: Total energy -239744.077225
FMO2-MP2: Total energy -240384.054159


3D Structure
Snapshot
 
Ligand structure

B66

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.
-136.634-85.14383.688-39.323-95.853-0.045


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:B66 )


Summations of interaction energy for fragment #2032(B:2703:B66 )
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.
-136.634-85.14383.688-39.323-95.8530.045
Interaction energy analysis for fragmet #2032(B:2703:B66 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : -0.009
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 00.0570.01626.781-0.004-0.0040.0000.0000.0000.000
2A673PHE 0-0.036-0.02020.5890.0620.0620.0000.0000.0000.000
3A674LEU 0-0.018-0.01120.4000.0800.0800.0000.0000.0000.000
4A675ASN 00.0280.02821.1410.1100.1100.0000.0000.0000.000
5A676VAL 00.0160.02420.9120.0010.0010.0000.0000.0000.000
6A677LEU 00.0000.00017.3140.0470.0470.0000.0000.0000.000
7A678GLU -1-0.712-0.79416.7341.1781.1780.0000.0000.0000.000
8A679ALA 0-0.0040.01817.4900.0370.0370.0000.0000.0000.000
9A680ILE 0-0.0020.01116.044-0.088-0.0880.0000.0000.0000.000
10A681GLU -1-0.707-0.78510.5952.9812.9810.0000.0000.0000.000
11A682PRO 0-0.0020.0059.476-0.221-0.2210.0000.0000.0000.000
12A683GLY 00.0470.04911.3500.2920.2920.0000.0000.0000.000
13A684VAL 0-0.0310.0039.7820.3860.3860.0000.0000.0000.000
14A685VAL 0-0.057-0.0056.656-0.578-0.5780.0000.0000.0000.000
15A686CYS 0-0.028-0.0097.3880.5720.5720.0000.0000.0000.000
16A687ALA 00.000-0.0146.501-0.644-0.6440.0000.0000.0000.000
17A688GLY 00.0420.0327.795-0.549-0.5490.0000.0000.0000.000
18A689HIS 10.8040.9209.4102.4652.4650.0000.0000.0000.000
19A690ASP -1-0.689-0.79611.361-0.875-0.8750.0000.0000.0000.000
20A691ASN 0-0.013-0.02812.590-0.076-0.0760.0000.0000.0000.000
21A692ASN 00.0130.04516.0300.2370.2370.0000.0000.0000.000
22A693GLN 0-0.0030.03216.6030.0840.0840.0000.0000.0000.000
23A694PRO 0-0.0050.02116.902-0.045-0.0450.0000.0000.0000.000
24A695ASP -1-0.718-0.80012.981-1.169-1.1690.0000.0000.0000.000
25A696SER 0-0.022-0.02712.3930.0670.0670.0000.0000.0000.000
26A697PHE 00.0650.0287.201-0.341-0.3410.0000.0000.0000.000
27A698ALA 00.0220.0068.009-0.822-0.8220.0000.0000.0000.000
28A699ALA 00.0020.0298.697-0.933-0.9330.0000.0000.0000.000
29A700LEU 0-0.0080.0007.499-0.211-0.2110.0000.0000.0000.000
30A701LEU 0-0.018-0.0062.668-1.491-0.9230.457-0.130-0.8940.000
31A702SER 0-0.013-0.0063.828-3.591-3.3870.002-0.067-0.1390.000
32A703SER 00.0170.0036.107-0.187-0.1870.0000.0000.0000.000
33A704LEU 0-0.0230.0012.504-4.523-0.8042.699-1.491-4.9270.013
34A705ASN 00.0100.0251.738-36.079-36.67417.155-7.727-8.833-0.069
35A706GLU -1-0.702-0.7913.119-2.944-3.0030.1010.506-0.5480.001
36A707LEU 0-0.019-0.0052.337-0.7920.9580.718-0.479-1.9900.000
37A708GLY 00.0420.0132.655-1.9620.1911.072-1.259-1.966-0.004
38A709GLU -1-0.686-0.7922.980-0.166-0.7120.2170.974-0.6460.001
39A710ARG 10.7540.8526.4784.5024.5020.0000.0000.0000.000
40A711GLN 0-0.025-0.0402.171-8.372-6.9715.030-2.446-3.984-0.008
41A712LEU 00.0100.0255.8661.4061.4060.0000.0000.0000.000
42A713VAL 00.0110.0107.8670.8480.8480.0000.0000.0000.000
43A714HIS 10.7990.8899.2080.3270.3270.0000.0000.0000.000
44A715VAL 00.0070.0137.6240.3520.3520.0000.0000.0000.000
45A716VAL 00.0180.0049.9930.2390.2390.0000.0000.0000.000
46A717LYS 10.8100.90112.1250.1360.1360.0000.0000.0000.000
47A718TRP 00.004-0.00111.4220.1380.1380.0000.0000.0000.000
48A719ALA 00.0190.00712.3230.0030.0030.0000.0000.0000.000
49A720LYS 10.8140.91314.459-0.641-0.6410.0000.0000.0000.000
50A721ALA 0-0.0130.00617.135-0.062-0.0620.0000.0000.0000.000
51A722LEU 00.0030.02815.406-0.030-0.0300.0000.0000.0000.000
52A723PRO 0-0.0030.00419.029-0.062-0.0620.0000.0000.0000.000
53A724GLY 00.0780.05321.0980.0770.0770.0000.0000.0000.000
54A725PHE 0-0.019-0.00113.271-0.010-0.0100.0000.0000.0000.000
55A726ARG 10.8080.87518.917-0.579-0.5790.0000.0000.0000.000
56A727ASN 00.0100.02421.095-0.036-0.0360.0000.0000.0000.000
57A728LEU 0-0.0250.01015.846-0.019-0.0190.0000.0000.0000.000
58A729HIS 10.8670.94818.851-0.720-0.7200.0000.0000.0000.000
59A730VAL 00.0300.01417.4790.1240.1240.0000.0000.0000.000
60A731ASP -1-0.748-0.84015.5680.7100.7100.0000.0000.0000.000
61A732ASP -1-0.700-0.81513.9281.2341.2340.0000.0000.0000.000
62A733GLN 00.0140.02913.1250.1730.1730.0000.0000.0000.000
63A734MET 0-0.0060.02410.4650.0810.0810.0000.0000.0000.000
64A735ALA 00.0040.0109.2980.4600.4600.0000.0000.0000.000
65A736VAL 00.0010.0048.4470.7370.7370.0000.0000.0000.000
66A737ILE 00.0110.0187.6970.4400.4400.0000.0000.0000.000
67A738GLN 00.0120.0094.9720.7110.787-0.001-0.004-0.0720.000
68A739TYR 00.012-0.0033.5824.6245.1930.036-0.167-0.4390.000
69A740SER 00.0190.0005.590-0.0550.003-0.001-0.002-0.0560.000
70A741TRP 0-0.0170.0002.497-9.398-2.9423.564-1.938-8.081-0.002
71A742MET 0-0.034-0.0042.493-8.108-3.5505.286-2.132-7.7130.010
72A743GLY 00.0390.0133.5501.4781.7980.022-0.003-0.3390.000
73A744LEU 0-0.042-0.0186.1370.4530.4530.0000.0000.0000.000
74A745MET 0-0.0690.0032.194-5.347-1.8765.993-1.951-7.5120.016
75A746VAL 00.0220.0162.7781.9655.0661.519-1.572-3.0480.009
76A747PHE 00.009-0.0083.350-0.254-0.2660.0770.248-0.3130.002
77A748ALA 00.0240.0065.414-0.693-0.6930.0000.0000.0000.000
78A749MET 0-0.0270.0192.551-5.792-3.5993.369-1.621-3.9400.018
79A750GLY 00.0560.0324.510-2.768-2.5970.002-0.042-0.1300.000
80A751TRP 00.0380.0237.311-0.998-0.9980.0000.0000.0000.000
81A752ARG 10.7960.9092.379-17.211-17.4912.343-0.660-1.4040.011
82A753SER 0-0.002-0.0176.972-1.061-1.0610.0000.0000.0000.000
83A754PHE 0-0.0390.0169.661-0.684-0.6840.0000.0000.0000.000
84A755THR 00.0340.01211.402-0.376-0.3760.0000.0000.0000.000
85A756ASN 0-0.0100.02410.178-0.770-0.7700.0000.0000.0000.000
86A757VAL 00.0240.03311.649-0.306-0.3060.0000.0000.0000.000
87A758ASN 00.0490.04914.426-0.048-0.0480.0000.0000.0000.000
88A759SER 00.000-0.01511.775-0.056-0.0560.0000.0000.0000.000
89A760ARG 10.7900.92212.637-0.753-0.7530.0000.0000.0000.000
90A761MET 0-0.0140.01411.525-0.334-0.3340.0000.0000.0000.000
91A762LEU 0-0.018-0.0035.7050.2550.2550.0000.0000.0000.000
92A763TYR 00.010-0.0097.253-1.017-1.0170.0000.0000.0000.000
93A764PHE 00.0140.0032.720-1.8321.9833.484-1.725-5.5740.014
94A765ALA 00.0430.0243.9741.3931.8580.015-0.102-0.3780.000
95A766PRO 00.0380.0216.828-0.162-0.1620.0000.0000.0000.000
96A767ASP -1-0.733-0.8109.527-1.326-1.3260.0000.0000.0000.000
97A768LEU 0-0.020-0.0105.267-0.710-0.7100.0000.0000.0000.000
98A769VAL 00.0100.0158.0780.7610.7610.0000.0000.0000.000
99A770PHE 00.018-0.0057.229-0.515-0.5150.0000.0000.0000.000
100A771ASN 00.0130.00610.1070.3060.3060.0000.0000.0000.000
101A772GLU -1-0.724-0.81912.5900.5020.5020.0000.0000.0000.000
102A773TYR 0-0.030-0.02414.530-0.111-0.1110.0000.0000.0000.000
103A774ARG 10.7870.88010.6870.3390.3390.0000.0000.0000.000
104A775MET 0-0.029-0.0099.326-0.294-0.2940.0000.0000.0000.000
105A776HIS 10.8210.92810.3060.4370.4370.0000.0000.0000.000
106A777LYS 10.7910.92411.5841.2021.2020.0000.0000.0000.000
107A778SER 00.0410.0025.859-0.352-0.3520.0000.0000.0000.000
108A779ARG 10.7970.8766.7502.0022.0020.0000.0000.0000.000
109A780MET 00.0300.0562.734-3.196-1.5500.693-0.654-1.6840.008
110A781TYR 00.0090.0037.8410.8940.8940.0000.0000.0000.000
111A782SER 00.002-0.00110.8330.4060.4060.0000.0000.0000.000
112A783GLN 00.0420.0136.2730.2410.2410.0000.0000.0000.000
113A784CYS 0-0.048-0.0246.8320.8970.8970.0000.0000.0000.000
114A785VAL 00.0250.0127.7750.3320.3320.0000.0000.0000.000
115A786ARG 10.7750.8969.168-1.417-1.4170.0000.0000.0000.000
116A787MET 00.0260.0213.284-0.7770.8390.540-0.803-1.3530.008
117A788ARG 10.8060.8817.511-1.182-1.1820.0000.0000.0000.000
118A789HIS 10.7980.90210.184-1.748-1.7480.0000.0000.0000.000
119A790LEU 0-0.0050.0007.441-0.134-0.1340.0000.0000.0000.000
120A791SER 00.028-0.0119.1070.0710.0710.0000.0000.0000.000
121A792GLN 00.0130.02310.803-0.401-0.4010.0000.0000.0000.000
122A793GLU -1-0.697-0.82113.9751.2961.2960.0000.0000.0000.000
123A794PHE 00.0000.0049.524-0.199-0.1990.0000.0000.0000.000
124A795GLY 00.0280.03014.909-0.160-0.1600.0000.0000.0000.000
125A796TRP 0-0.041-0.01616.671-0.094-0.0940.0000.0000.0000.000
126A797LEU 0-0.0090.00517.350-0.143-0.1430.0000.0000.0000.000
127A798GLN 00.0480.04520.087-0.050-0.0500.0000.0000.0000.000
128A799ILE 0-0.0300.00815.634-0.049-0.0490.0000.0000.0000.000
129A800THR 00.0490.02418.0010.1030.1030.0000.0000.0000.000
130A801PRO 00.0190.00016.1020.1730.1730.0000.0000.0000.000
131A802GLN 00.0060.00616.5130.1820.1820.0000.0000.0000.000
132A803GLU -1-0.678-0.79518.6491.3831.3830.0000.0000.0000.000
133A804PHE 00.0160.0059.2220.1250.1250.0000.0000.0000.000
134A805LEU 0-0.023-0.00113.9630.1960.1960.0000.0000.0000.000
135A806CYS 00.0280.02415.2390.0000.0000.0000.0000.0000.000
136A807MET 0-0.050-0.00414.1750.0050.0050.0000.0000.0000.000
137A808LYS 10.7870.8728.817-3.040-3.0400.0000.0000.0000.000
138A809ALA 0-0.0070.00012.4020.0710.0710.0000.0000.0000.000
139A810LEU 00.0150.00015.160-0.031-0.0310.0000.0000.0000.000
140A811LEU 00.0070.0219.195-0.002-0.0020.0000.0000.0000.000
141A812LEU 00.0040.03110.0500.1710.1710.0000.0000.0000.000
142A813PHE 00.0010.01411.8230.0320.0320.0000.0000.0000.000
143A814SER 0-0.007-0.01012.617-0.261-0.2610.0000.0000.0000.000
144A815ILE 0-0.038-0.0037.740-0.041-0.0410.0000.0000.0000.000
145A816ILE 00.0040.02211.6250.0880.0880.0000.0000.0000.000
146A817PRO 00.0160.01913.169-0.015-0.0150.0000.0000.0000.000
147A818VAL 00.0210.03014.813-0.086-0.0860.0000.0000.0000.000
148A819ASP -1-0.679-0.74917.6750.5800.5800.0000.0000.0000.000
149A820GLY 00.0210.03018.205-0.080-0.0800.0000.0000.0000.000
150A821LEU 0-0.032-0.01014.0590.0150.0150.0000.0000.0000.000
151A822LYS 10.7970.88717.746-0.795-0.7950.0000.0000.0000.000
152A823ASN 0-0.071-0.04120.043-0.093-0.0930.0000.0000.0000.000
153A824GLN 00.0280.01018.1300.0870.0870.0000.0000.0000.000
154A825LYS 10.8530.92421.142-0.501-0.5010.0000.0000.0000.000
155A826PHE 00.0120.00021.7660.0090.0090.0000.0000.0000.000
156A827PHE 00.0470.03014.2170.0160.0160.0000.0000.0000.000
157A828ASP -1-0.675-0.78219.5371.0421.0420.0000.0000.0000.000
158A829GLU -1-0.704-0.77421.6880.7090.7090.0000.0000.0000.000
159A830LEU 00.0040.02918.4190.0080.0080.0000.0000.0000.000
160A831ARG 10.8200.88516.870-1.468-1.4680.0000.0000.0000.000
161A832MET 0-0.0230.02519.9250.0170.0170.0000.0000.0000.000
162A833ASN 0-0.008-0.01523.492-0.012-0.0120.0000.0000.0000.000
163A834TYR 00.023-0.02119.1950.0290.0290.0000.0000.0000.000
164A835ILE 0-0.0260.00121.4970.0410.0410.0000.0000.0000.000
165A836LYS 10.8190.90722.969-0.908-0.9080.0000.0000.0000.000
166A837GLU -1-0.688-0.78422.8980.8520.8520.0000.0000.0000.000
167A838LEU 00.0490.01019.066-0.004-0.0040.0000.0000.0000.000
168A839ASP -1-0.756-0.81422.6480.9310.9310.0000.0000.0000.000
169A840ARG 10.7860.89926.108-0.826-0.8260.0000.0000.0000.000
170A841ILE 00.0090.01821.268-0.040-0.0400.0000.0000.0000.000
171A842ILE 0-0.0240.00922.740-0.021-0.0210.0000.0000.0000.000
172A843ALA 00.0750.01825.813-0.038-0.0380.0000.0000.0000.000
173A844CYS 0-0.098-0.00427.581-0.080-0.0800.0000.0000.0000.000
174A845LYS 10.8250.91128.812-0.645-0.6450.0000.0000.0000.000
175A846ARG 10.7880.88925.256-0.949-0.9490.0000.0000.0000.000
176A847LYS 10.8640.94631.927-0.456-0.4560.0000.0000.0000.000
177A848ASN 0-0.016-0.02334.333-0.018-0.0180.0000.0000.0000.000
178A849PRO 00.0270.01333.0400.0420.0420.0000.0000.0000.000
179A850THR 00.0070.01732.2050.0310.0310.0000.0000.0000.000
180A851SER 0-0.0070.00530.3910.0530.0530.0000.0000.0000.000
181A852CYS 0-0.0020.00628.3650.0620.0620.0000.0000.0000.000
182A853SER 00.0120.01427.3300.0620.0620.0000.0000.0000.000
183A854ARG 10.8290.92326.654-0.689-0.6890.0000.0000.0000.000
184A855ARG 10.7520.86121.137-1.207-1.2070.0000.0000.0000.000
185A856PHE 00.0350.01622.6710.0980.0980.0000.0000.0000.000
186A857TYR 0-0.045-0.00522.3340.0880.0880.0000.0000.0000.000
187A858GLN 00.0330.01821.1330.0900.0900.0000.0000.0000.000
188A859LEU 00.0240.01918.2520.1340.1340.0000.0000.0000.000
189A860THR 00.013-0.00417.2080.1510.1510.0000.0000.0000.000
190A861LYS 10.7840.90617.852-0.992-0.9920.0000.0000.0000.000
191A862LEU 00.0220.02713.4880.0570.0570.0000.0000.0000.000
192A863LEU 00.0080.02013.1220.2230.2230.0000.0000.0000.000
193A864ASP -1-0.690-0.81613.1641.6781.6780.0000.0000.0000.000
194A865SER 0-0.070-0.03712.9950.0440.0440.0000.0000.0000.000
195A866VAL 00.0230.0087.6180.1320.1320.0000.0000.0000.000
196A867GLN 00.0300.0258.9150.5400.5400.0000.0000.0000.000
197A868PRO 0-0.021-0.00210.771-0.002-0.0020.0000.0000.0000.000
198A869ILE 00.0010.0015.435-0.200-0.2000.0000.0000.0000.000
199A870ALA 00.0370.0116.317-0.026-0.0260.0000.0000.0000.000
200A871ARG 10.8270.9317.341-1.429-1.4290.0000.0000.0000.000
201A872GLU -1-0.717-0.7929.2140.3840.3840.0000.0000.0000.000
202A873LEU 00.0140.0122.764-2.733-0.9220.413-0.585-1.6380.004
203A874HIS 00.0020.0093.650-2.235-0.5390.126-0.401-1.4210.001
204A875GLN 00.0090.0066.441-1.418-1.4180.0000.0000.0000.000
205A876PHE 0-0.022-0.0023.122-1.097-0.3260.098-0.140-0.7290.000
206A877THR 00.012-0.0302.229-9.055-7.1645.013-2.007-4.897-0.012
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