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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: 3N8LL

Calculation Name: 3B67-A-MD59-10800ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: B67

PDB ID: 3B67

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 B67=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12829945.868882
FMO2-HF: Nuclear repulsion 12589799.445572
FMO2-HF: Total energy -240146.42331
FMO2-MP2: Total energy -240786.651287


3D Structure
Snapshot
 
Ligand structure

B67

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.
-132.862-76.90577.670-42.425-91.205-0.075


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:B67 )


Summations of interaction energy for fragment #2032(B:2703:B67 )
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.
-132.862-76.90577.67-42.425-91.2050.075
Interaction energy analysis for fragmet #2032(B:2703:B67 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : -0.012
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 00.0550.00926.893-0.013-0.0130.0000.0000.0000.000
2A673PHE 0-0.052-0.01920.0670.0660.0660.0000.0000.0000.000
3A674LEU 0-0.027-0.02020.4980.1000.1000.0000.0000.0000.000
4A675ASN 00.0690.04821.1970.1430.1430.0000.0000.0000.000
5A676VAL 0-0.0030.02520.6090.0250.0250.0000.0000.0000.000
6A677LEU 0-0.012-0.00416.8930.0770.0770.0000.0000.0000.000
7A678GLU -1-0.696-0.79816.7491.3841.3840.0000.0000.0000.000
8A679ALA 00.0330.03817.9240.0660.0660.0000.0000.0000.000
9A680ILE 0-0.0200.00815.855-0.022-0.0220.0000.0000.0000.000
10A681GLU -1-0.710-0.77711.0063.5243.5240.0000.0000.0000.000
11A682PRO 00.0090.01710.137-0.224-0.2240.0000.0000.0000.000
12A683GLY 00.0280.04011.5450.3710.3710.0000.0000.0000.000
13A684VAL 0-0.016-0.0029.8440.5860.5860.0000.0000.0000.000
14A685VAL 0-0.0240.0026.853-0.585-0.5850.0000.0000.0000.000
15A686CYS 0-0.0140.0197.2330.7930.7930.0000.0000.0000.000
16A687ALA 0-0.010-0.0156.199-0.508-0.5080.0000.0000.0000.000
17A688GLY 00.0270.0267.553-0.720-0.7200.0000.0000.0000.000
18A689HIS 10.8130.9189.3001.5901.5900.0000.0000.0000.000
19A690ASP -1-0.700-0.80711.258-0.387-0.3870.0000.0000.0000.000
20A691ASN 0-0.013-0.02312.127-0.136-0.1360.0000.0000.0000.000
21A692ASN 00.0000.03715.7140.2280.2280.0000.0000.0000.000
22A693GLN 0-0.0120.04917.0490.0730.0730.0000.0000.0000.000
23A694PRO 00.0180.01317.353-0.004-0.0040.0000.0000.0000.000
24A695ASP -1-0.722-0.81313.095-0.698-0.6980.0000.0000.0000.000
25A696SER 0-0.0040.00012.8620.0430.0430.0000.0000.0000.000
26A697PHE 00.0420.0117.196-0.334-0.3340.0000.0000.0000.000
27A698ALA 00.0340.0128.245-0.742-0.7420.0000.0000.0000.000
28A699ALA 0-0.0010.0078.879-0.751-0.7510.0000.0000.0000.000
29A700LEU 0-0.062-0.0247.744-0.069-0.0690.0000.0000.0000.000
30A701LEU 00.002-0.0052.632-1.404-0.8910.589-0.142-0.9610.000
31A702SER 0-0.032-0.0164.004-3.756-3.6020.000-0.040-0.1140.000
32A703SER 00.0230.0066.2340.0130.0130.0000.0000.0000.000
33A704LEU 0-0.0130.0012.595-4.384-0.3732.408-1.355-5.0650.011
34A705ASN 00.0080.0101.607-35.086-39.94925.304-11.315-9.125-0.082
35A706GLU -1-0.683-0.7793.044-0.694-1.2360.1190.966-0.5440.001
36A707LEU 0-0.020-0.0022.364-2.004-0.0771.211-0.517-2.6210.001
37A708GLY 00.0150.0023.0700.1161.8500.142-0.682-1.194-0.002
38A709GLU -1-0.691-0.8283.715-1.974-1.4980.023-0.041-0.4570.000
39A710ARG 10.7620.8726.9322.5882.5880.0000.0000.0000.000
40A711GLN 00.0460.0112.0880.7661.2114.326-1.684-3.0870.008
41A712LEU 0-0.0110.0146.1610.9480.9480.0000.0000.0000.000
42A713VAL 0-0.0060.0027.7060.4770.4770.0000.0000.0000.000
43A714HIS 10.8260.9139.614-0.689-0.6890.0000.0000.0000.000
44A715VAL 00.0040.0086.4220.2040.2040.0000.0000.0000.000
45A716VAL 00.0200.0029.764-0.003-0.0030.0000.0000.0000.000
46A717LYS 10.7710.88612.046-0.131-0.1310.0000.0000.0000.000
47A718TRP 0-0.009-0.00510.8920.0670.0670.0000.0000.0000.000
48A719ALA 00.0210.00612.121-0.061-0.0610.0000.0000.0000.000
49A720LYS 10.8340.90914.150-0.142-0.1420.0000.0000.0000.000
50A721ALA 0-0.0170.00717.037-0.108-0.1080.0000.0000.0000.000
51A722LEU 00.0050.02814.903-0.010-0.0100.0000.0000.0000.000
52A723PRO 00.0310.02318.503-0.117-0.1170.0000.0000.0000.000
53A724GLY 00.0570.04821.2700.0450.0450.0000.0000.0000.000
54A725PHE 0-0.0030.00513.779-0.050-0.0500.0000.0000.0000.000
55A726ARG 10.8340.91219.121-0.383-0.3830.0000.0000.0000.000
56A727ASN 0-0.0160.02921.440-0.017-0.0170.0000.0000.0000.000
57A728LEU 0-0.0030.01916.084-0.032-0.0320.0000.0000.0000.000
58A729HIS 10.8830.95120.079-0.085-0.0850.0000.0000.0000.000
59A730VAL 00.0230.01118.5620.0240.0240.0000.0000.0000.000
60A731ASP -1-0.716-0.81916.929-0.135-0.1350.0000.0000.0000.000
61A732ASP -1-0.700-0.82515.1360.1620.1620.0000.0000.0000.000
62A733GLN 0-0.028-0.00914.2290.1260.1260.0000.0000.0000.000
63A734MET 00.0160.00810.9440.1660.1660.0000.0000.0000.000
64A735ALA 00.0030.01110.288-0.016-0.0160.0000.0000.0000.000
65A736VAL 0-0.013-0.0019.7120.0960.0960.0000.0000.0000.000
66A737ILE 00.0120.0227.8970.2860.2860.0000.0000.0000.000
67A738GLN 0-0.004-0.0045.8750.4120.4120.0000.0000.0000.000
68A739TYR 0-0.002-0.0184.7880.2230.287-0.001-0.002-0.0610.000
69A740SER 0-0.030-0.0136.1820.3690.3690.0000.0000.0000.000
70A741TRP 00.0120.0042.862-13.367-5.9838.859-3.613-12.630-0.006
71A742MET 00.0060.0242.490-5.3920.3916.149-3.603-8.3300.020
72A743GLY 00.0230.0013.4371.4521.8510.0910.043-0.5320.003
73A744LEU 0-0.009-0.0046.1450.6420.6420.0000.0000.0000.000
74A745MET 0-0.0580.0012.512-5.463-0.1433.854-2.471-6.7030.024
75A746VAL 00.0290.0072.8750.8044.2441.517-1.559-3.3980.006
76A747PHE 0-0.004-0.0123.559-0.979-0.7790.0350.003-0.2370.001
77A748ALA 00.0060.0064.844-1.015-0.978-0.001-0.007-0.0280.000
78A749MET 0-0.0180.0202.598-7.089-3.1772.337-1.957-4.2930.017
79A750GLY 00.0520.0324.709-2.489-2.3310.000-0.018-0.1400.000
80A751TRP 00.0270.0097.208-1.040-1.0400.0000.0000.0000.000
81A752ARG 10.7950.9062.608-18.646-16.9520.884-0.895-1.6830.010
82A753SER 00.011-0.0157.013-0.967-0.9670.0000.0000.0000.000
83A754PHE 0-0.0340.0149.695-0.726-0.7260.0000.0000.0000.000
84A755THR 00.004-0.00311.865-0.415-0.4150.0000.0000.0000.000
85A756ASN 0-0.0240.02110.342-0.766-0.7660.0000.0000.0000.000
86A757VAL 0-0.0070.00911.442-0.286-0.2860.0000.0000.0000.000
87A758ASN 00.0500.04114.217-0.042-0.0420.0000.0000.0000.000
88A759SER 0-0.003-0.00911.952-0.054-0.0540.0000.0000.0000.000
89A760ARG 10.7820.92112.899-1.018-1.0180.0000.0000.0000.000
90A761MET 0-0.0440.02311.759-0.327-0.3270.0000.0000.0000.000
91A762LEU 0-0.0020.0085.7860.2380.2380.0000.0000.0000.000
92A763TYR 00.000-0.0206.972-0.889-0.8890.0000.0000.0000.000
93A764PHE 00.008-0.0072.566-3.6590.8834.427-2.330-6.6390.016
94A765ALA 00.0410.0243.4232.0612.8460.066-0.122-0.728-0.001
95A766PRO 00.0150.0266.186-0.510-0.5100.0000.0000.0000.000
96A767ASP -1-0.707-0.8189.061-0.029-0.0290.0000.0000.0000.000
97A768LEU 0-0.014-0.0124.935-0.784-0.7840.0000.0000.0000.000
98A769VAL 00.0260.0217.1231.0411.0410.0000.0000.0000.000
99A770PHE 00.025-0.0087.278-0.584-0.5840.0000.0000.0000.000
100A771ASN 00.0340.01810.4260.2300.2300.0000.0000.0000.000
101A772GLU -1-0.706-0.80913.0420.7010.7010.0000.0000.0000.000
102A773TYR 0-0.069-0.03514.985-0.126-0.1260.0000.0000.0000.000
103A774ARG 10.7990.89711.167-0.306-0.3060.0000.0000.0000.000
104A775MET 0-0.0210.0009.751-0.319-0.3190.0000.0000.0000.000
105A776HIS 10.8440.93110.9680.2130.2130.0000.0000.0000.000
106A777LYS 10.8360.94912.2040.9260.9260.0000.0000.0000.000
107A778SER 00.0360.0006.687-0.266-0.2660.0000.0000.0000.000
108A779ARG 10.8070.8967.3331.6331.6330.0000.0000.0000.000
109A780MET 00.0070.0282.925-2.564-1.2420.222-0.497-1.0480.005
110A781TYR 00.002-0.0048.2300.8050.8050.0000.0000.0000.000
111A782SER 0-0.018-0.01210.8950.2810.2810.0000.0000.0000.000
112A783GLN 00.0250.0105.9850.2120.2120.0000.0000.0000.000
113A784CYS 0-0.040-0.0206.9970.8530.8530.0000.0000.0000.000
114A785VAL 00.0310.0177.9270.3570.3570.0000.0000.0000.000
115A786ARG 10.8220.8959.220-1.281-1.2810.0000.0000.0000.000
116A787MET 00.0110.0183.423-0.6800.9300.497-0.781-1.3260.007
117A788ARG 10.8320.8957.509-1.390-1.3900.0000.0000.0000.000
118A789HIS 10.8140.91710.196-1.892-1.8920.0000.0000.0000.000
119A790LEU 00.0050.0007.505-0.142-0.1420.0000.0000.0000.000
120A791SER 00.030-0.0089.1610.0930.0930.0000.0000.0000.000
121A792GLN 00.0180.02710.764-0.436-0.4360.0000.0000.0000.000
122A793GLU -1-0.700-0.77813.7901.3851.3850.0000.0000.0000.000
123A794PHE 0-0.0010.0119.546-0.253-0.2530.0000.0000.0000.000
124A795GLY 00.0460.02915.004-0.171-0.1710.0000.0000.0000.000
125A796TRP 0-0.048-0.01316.620-0.118-0.1180.0000.0000.0000.000
126A797LEU 0-0.002-0.00117.319-0.167-0.1670.0000.0000.0000.000
127A798GLN 00.0000.03119.859-0.097-0.0970.0000.0000.0000.000
128A799ILE 0-0.0060.02415.663-0.081-0.0810.0000.0000.0000.000
129A800THR 0-0.0010.00018.2460.1020.1020.0000.0000.0000.000
130A801PRO 00.0260.00916.2280.1530.1530.0000.0000.0000.000
131A802GLN 00.0350.02716.4570.2090.2090.0000.0000.0000.000
132A803GLU -1-0.726-0.81718.3571.4331.4330.0000.0000.0000.000
133A804PHE 0-0.022-0.0069.4130.0730.0730.0000.0000.0000.000
134A805LEU 0-0.0080.00613.6590.2150.2150.0000.0000.0000.000
135A806CYS 00.0200.02014.9320.0120.0120.0000.0000.0000.000
136A807MET 0-0.046-0.01114.133-0.030-0.0300.0000.0000.0000.000
137A808LYS 10.7860.8658.461-3.572-3.5720.0000.0000.0000.000
138A809ALA 00.0190.01112.1320.0460.0460.0000.0000.0000.000
139A810LEU 0-0.007-0.00914.685-0.146-0.1460.0000.0000.0000.000
140A811LEU 0-0.0330.0089.180-0.146-0.1460.0000.0000.0000.000
141A812LEU 00.0180.03710.433-0.020-0.0200.0000.0000.0000.000
142A813PHE 00.0070.00611.536-0.244-0.2440.0000.0000.0000.000
143A814SER 00.0240.00212.275-0.128-0.1280.0000.0000.0000.000
144A815ILE 0-0.0230.0038.332-0.026-0.0260.0000.0000.0000.000
145A816ILE 00.0100.03711.750-0.026-0.0260.0000.0000.0000.000
146A817PRO 00.0260.02213.885-0.022-0.0220.0000.0000.0000.000
147A818VAL 0-0.0070.01815.6070.0530.0530.0000.0000.0000.000
148A819ASP -1-0.725-0.78618.676-0.035-0.0350.0000.0000.0000.000
149A820GLY 00.0560.05819.109-0.007-0.0070.0000.0000.0000.000
150A821LEU 0-0.0200.00214.724-0.057-0.0570.0000.0000.0000.000
151A822LYS 10.7960.90418.6690.0750.0750.0000.0000.0000.000
152A823ASN 0-0.050-0.01820.844-0.031-0.0310.0000.0000.0000.000
153A824GLN 0-0.002-0.00518.5350.0120.0120.0000.0000.0000.000
154A825LYS 10.8850.94721.644-0.158-0.1580.0000.0000.0000.000
155A826PHE 00.0060.02122.6010.0320.0320.0000.0000.0000.000
156A827PHE 00.0470.03014.5920.0450.0450.0000.0000.0000.000
157A828ASP -1-0.710-0.79819.9860.5400.5400.0000.0000.0000.000
158A829GLU -1-0.701-0.77622.0510.5090.5090.0000.0000.0000.000
159A830LEU 0-0.0120.02018.3970.0310.0310.0000.0000.0000.000
160A831ARG 10.8320.89116.743-0.986-0.9860.0000.0000.0000.000
161A832MET 0-0.0310.04019.8310.0510.0510.0000.0000.0000.000
162A833ASN 00.0360.02323.4460.0120.0120.0000.0000.0000.000
163A834TYR 00.0560.00318.4020.0710.0710.0000.0000.0000.000
164A835ILE 0-0.0240.00720.7420.0890.0890.0000.0000.0000.000
165A836LYS 10.8040.89422.596-0.672-0.6720.0000.0000.0000.000
166A837GLU -1-0.707-0.79122.2490.8240.8240.0000.0000.0000.000
167A838LEU 0-0.0030.01018.9410.0370.0370.0000.0000.0000.000
168A839ASP -1-0.746-0.82922.4790.7960.7960.0000.0000.0000.000
169A840ARG 10.8250.91226.051-0.731-0.7310.0000.0000.0000.000
170A841ILE 00.0000.00621.346-0.037-0.0370.0000.0000.0000.000
171A842ILE 0-0.0280.00022.592-0.014-0.0140.0000.0000.0000.000
172A843ALA 00.0320.01125.984-0.037-0.0370.0000.0000.0000.000
173A844CYS 0-0.062-0.00427.497-0.070-0.0700.0000.0000.0000.000
174A845LYS 10.8240.91928.896-0.673-0.6730.0000.0000.0000.000
175A846ARG 10.8180.90625.134-0.954-0.9540.0000.0000.0000.000
176A847LYS 10.8650.96032.136-0.445-0.4450.0000.0000.0000.000
177A848ASN 00.0110.00434.919-0.025-0.0250.0000.0000.0000.000
178A849PRO 00.0580.02733.3640.0430.0430.0000.0000.0000.000
179A850THR 0-0.006-0.00332.2320.0300.0300.0000.0000.0000.000
180A851SER 0-0.021-0.00830.5550.0570.0570.0000.0000.0000.000
181A852CYS 00.0090.01428.5070.0670.0670.0000.0000.0000.000
182A853SER 0-0.008-0.00527.4800.0650.0650.0000.0000.0000.000
183A854ARG 10.8580.92626.919-0.710-0.7100.0000.0000.0000.000
184A855ARG 10.7780.86521.472-1.232-1.2320.0000.0000.0000.000
185A856PHE 00.0600.02122.9910.1080.1080.0000.0000.0000.000
186A857TYR 0-0.037-0.00522.5460.0430.0430.0000.0000.0000.000
187A858GLN 0-0.034-0.01821.3880.1020.1020.0000.0000.0000.000
188A859LEU 00.0450.01518.3990.1210.1210.0000.0000.0000.000
189A860THR 00.0130.00317.5000.1240.1240.0000.0000.0000.000
190A861LYS 10.7720.89417.989-0.858-0.8580.0000.0000.0000.000
191A862LEU 00.0420.03613.8450.0310.0310.0000.0000.0000.000
192A863LEU 00.0480.03413.2480.2330.2330.0000.0000.0000.000
193A864ASP -1-0.707-0.83213.2321.3331.3330.0000.0000.0000.000
194A865SER 0-0.109-0.05513.5510.0420.0420.0000.0000.0000.000
195A866VAL 00.0460.0337.7570.1150.1150.0000.0000.0000.000
196A867GLN 00.0260.0129.0490.1830.1830.0000.0000.0000.000
197A868PRO 00.003-0.00410.530-0.128-0.1280.0000.0000.0000.000
198A869ILE 0-0.0080.0115.787-0.257-0.2570.0000.0000.0000.000
199A870ALA 00.0710.0226.2980.0350.0350.0000.0000.0000.000
200A871ARG 10.7510.8877.115-0.863-0.8630.0000.0000.0000.000
201A872GLU -1-0.747-0.8269.1000.2660.2660.0000.0000.0000.000
202A873LEU 00.0120.0022.775-2.423-0.7330.321-0.565-1.4470.004
203A874HIS 00.0260.0243.898-2.901-2.0750.004-0.114-0.7150.000
204A875GLN 0-0.022-0.0066.360-1.194-1.1940.0000.0000.0000.000
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