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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: 638KZ

Calculation Name: 3B67-A-MD59-10200ps

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 -12809449.746407
FMO2-HF: Nuclear repulsion 12569303.304406
FMO2-HF: Total energy -240146.442
FMO2-MP2: Total energy -240786.776544


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.
-134.750-77.53476.165-42.721-90.663-0.073


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.
-134.75-77.53476.165-42.721-90.6630.073
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 : 0.073 / q_NPA : -0.019
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 00.017-0.01326.661-0.011-0.0110.0000.0000.0000.000
2A673PHE 0-0.035-0.00919.9890.0740.0740.0000.0000.0000.000
3A674LEU 0-0.013-0.01320.5220.1000.1000.0000.0000.0000.000
4A675ASN 0-0.0030.02021.2000.1260.1260.0000.0000.0000.000
5A676VAL 00.0220.02920.8210.0330.0330.0000.0000.0000.000
6A677LEU 00.0120.00517.0080.0760.0760.0000.0000.0000.000
7A678GLU -1-0.671-0.77116.8071.3911.3910.0000.0000.0000.000
8A679ALA 00.0090.02517.9050.0840.0840.0000.0000.0000.000
9A680ILE 00.0030.01715.767-0.013-0.0130.0000.0000.0000.000
10A681GLU -1-0.743-0.79811.1083.4833.4830.0000.0000.0000.000
11A682PRO 00.0210.0259.915-0.223-0.2230.0000.0000.0000.000
12A683GLY 00.0160.03011.7600.3100.3100.0000.0000.0000.000
13A684VAL 0-0.0010.00410.0430.6460.6460.0000.0000.0000.000
14A685VAL 0-0.034-0.0026.977-0.573-0.5730.0000.0000.0000.000
15A686CYS 0-0.0240.0047.1930.9560.9560.0000.0000.0000.000
16A687ALA 0-0.019-0.0196.205-0.527-0.5270.0000.0000.0000.000
17A688GLY 00.0200.0227.543-0.772-0.7720.0000.0000.0000.000
18A689HIS 10.8060.9169.3621.3291.3290.0000.0000.0000.000
19A690ASP -1-0.695-0.80711.332-0.289-0.2890.0000.0000.0000.000
20A691ASN 0-0.002-0.02512.281-0.186-0.1860.0000.0000.0000.000
21A692ASN 0-0.0060.01915.7270.1670.1670.0000.0000.0000.000
22A693GLN 00.0220.05516.9170.0560.0560.0000.0000.0000.000
23A694PRO 00.0230.02317.5410.0190.0190.0000.0000.0000.000
24A695ASP -1-0.745-0.80513.154-0.668-0.6680.0000.0000.0000.000
25A696SER 00.000-0.00212.8160.0080.0080.0000.0000.0000.000
26A697PHE 00.0380.0097.065-0.345-0.3450.0000.0000.0000.000
27A698ALA 00.0590.0298.167-0.772-0.7720.0000.0000.0000.000
28A699ALA 0-0.0090.0108.972-0.661-0.6610.0000.0000.0000.000
29A700LEU 0-0.063-0.0247.8670.0170.0170.0000.0000.0000.000
30A701LEU 00.004-0.0052.669-1.312-0.7580.495-0.136-0.9120.000
31A702SER 0-0.016-0.0073.947-3.929-3.7580.000-0.049-0.1220.000
32A703SER 00.0180.0076.2630.0830.0830.0000.0000.0000.000
33A704LEU 0-0.028-0.0052.673-3.961-0.0381.291-1.175-4.0390.010
34A705ASN 00.0100.0111.585-35.135-41.28326.793-11.787-8.860-0.082
35A706GLU -1-0.702-0.8053.077-0.854-1.2340.1050.791-0.5160.001
36A707LEU 0-0.035-0.0082.384-1.5980.3380.862-0.453-2.3450.002
37A708GLY 00.0180.0023.005-0.1301.7210.181-0.745-1.287-0.002
38A709GLU -1-0.712-0.8393.561-1.692-1.2610.036-0.004-0.4630.000
39A710ARG 10.7830.8876.7742.3742.3740.0000.0000.0000.000
40A711GLN 00.0680.0272.089-0.0120.7393.969-1.685-3.0360.010
41A712LEU 0-0.0090.0186.0660.7740.7740.0000.0000.0000.000
42A713VAL 00.0220.0127.5010.4170.4170.0000.0000.0000.000
43A714HIS 10.8430.9289.783-1.009-1.0090.0000.0000.0000.000
44A715VAL 00.0070.0056.2490.2130.2130.0000.0000.0000.000
45A716VAL 00.000-0.0039.558-0.038-0.0380.0000.0000.0000.000
46A717LYS 10.8270.91511.828-0.192-0.1920.0000.0000.0000.000
47A718TRP 0-0.0200.00010.7620.0660.0660.0000.0000.0000.000
48A719ALA 00.0190.00311.910-0.089-0.0890.0000.0000.0000.000
49A720LYS 10.8180.89913.932-0.207-0.2070.0000.0000.0000.000
50A721ALA 0-0.028-0.00216.841-0.101-0.1010.0000.0000.0000.000
51A722LEU 0-0.0110.02014.8410.0060.0060.0000.0000.0000.000
52A723PRO 0-0.0030.00418.319-0.120-0.1200.0000.0000.0000.000
53A724GLY 00.0290.02620.9370.0500.0500.0000.0000.0000.000
54A725PHE 00.0220.01413.751-0.059-0.0590.0000.0000.0000.000
55A726ARG 10.7840.86619.126-0.424-0.4240.0000.0000.0000.000
56A727ASN 0-0.0160.00421.431-0.023-0.0230.0000.0000.0000.000
57A728LEU 00.0120.03216.194-0.036-0.0360.0000.0000.0000.000
58A729HIS 10.8870.95919.920-0.093-0.0930.0000.0000.0000.000
59A730VAL 00.0390.01818.4980.0290.0290.0000.0000.0000.000
60A731ASP -1-0.708-0.82516.734-0.129-0.1290.0000.0000.0000.000
61A732ASP -1-0.714-0.82715.0020.1620.1620.0000.0000.0000.000
62A733GLN 00.0010.00414.0930.1140.1140.0000.0000.0000.000
63A734MET 00.0210.01410.9570.1600.1600.0000.0000.0000.000
64A735ALA 0-0.0130.00210.1960.0130.0130.0000.0000.0000.000
65A736VAL 0-0.0050.0079.6030.1040.1040.0000.0000.0000.000
66A737ILE 00.0130.0287.8490.2780.2780.0000.0000.0000.000
67A738GLN 0-0.008-0.0135.7610.3860.3860.0000.0000.0000.000
68A739TYR 00.002-0.0194.7010.2890.353-0.001-0.002-0.0620.000
69A740SER 0-0.032-0.0166.4000.2860.2860.0000.0000.0000.000
70A741TRP 00.0050.0002.736-13.520-5.8728.693-3.664-12.677-0.004
71A742MET 0-0.0220.0012.484-6.855-0.6926.804-3.916-9.0510.020
72A743GLY 00.0290.0093.3711.4741.7800.1020.148-0.5560.003
73A744LEU 0-0.017-0.0086.0980.5640.5640.0000.0000.0000.000
74A745MET 0-0.054-0.0022.495-5.266-0.0644.474-2.534-7.1430.024
75A746VAL 00.0260.0072.8310.6593.9711.647-1.530-3.4290.006
76A747PHE 0-0.003-0.0103.550-0.926-0.7270.0380.009-0.2460.001
77A748ALA 00.0150.0044.884-1.008-0.969-0.001-0.006-0.0320.000
78A749MET 0-0.0340.0112.672-6.702-2.8541.911-1.799-3.9590.016
79A750GLY 00.0520.0294.778-2.304-2.1580.000-0.015-0.1300.000
80A751TRP 00.0300.0087.299-0.951-0.9510.0000.0000.0000.000
81A752ARG 10.7770.8972.870-18.797-16.6570.453-1.001-1.5920.010
82A753SER 00.007-0.0147.002-0.907-0.9070.0000.0000.0000.000
83A754PHE 0-0.0520.0049.689-0.704-0.7040.0000.0000.0000.000
84A755THR 00.000-0.01611.976-0.378-0.3780.0000.0000.0000.000
85A756ASN 0-0.0030.01210.214-0.712-0.7120.0000.0000.0000.000
86A757VAL 0-0.0130.00811.467-0.302-0.3020.0000.0000.0000.000
87A758ASN 00.0250.03114.266-0.078-0.0780.0000.0000.0000.000
88A759SER 0-0.033-0.02811.903-0.067-0.0670.0000.0000.0000.000
89A760ARG 10.7900.91012.971-1.045-1.0450.0000.0000.0000.000
90A761MET 0-0.0320.00111.841-0.346-0.3460.0000.0000.0000.000
91A762LEU 00.0050.0136.0620.2320.2320.0000.0000.0000.000
92A763TYR 00.007-0.0086.949-0.827-0.8270.0000.0000.0000.000
93A764PHE 00.0140.0022.588-3.9280.9224.194-2.466-6.5790.018
94A765ALA 00.0390.0253.3192.6183.2730.1110.064-0.830-0.001
95A766PRO 00.0300.0326.047-0.588-0.5880.0000.0000.0000.000
96A767ASP -1-0.768-0.8599.1940.2490.2490.0000.0000.0000.000
97A768LEU 0-0.012-0.0094.990-0.751-0.7510.0000.0000.0000.000
98A769VAL 00.0240.0256.9641.1171.1170.0000.0000.0000.000
99A770PHE 00.027-0.0037.318-0.606-0.6060.0000.0000.0000.000
100A771ASN 00.006-0.01310.4750.2150.2150.0000.0000.0000.000
101A772GLU -1-0.698-0.80013.0740.6650.6650.0000.0000.0000.000
102A773TYR 0-0.007-0.00314.762-0.115-0.1150.0000.0000.0000.000
103A774ARG 10.7860.88311.195-0.462-0.4620.0000.0000.0000.000
104A775MET 0-0.0120.0149.705-0.322-0.3220.0000.0000.0000.000
105A776HIS 10.8030.91210.9260.1520.1520.0000.0000.0000.000
106A777LYS 10.7800.89712.1360.9270.9270.0000.0000.0000.000
107A778SER 00.022-0.0156.657-0.287-0.2870.0000.0000.0000.000
108A779ARG 10.7640.8637.1851.6661.6660.0000.0000.0000.000
109A780MET 00.0340.0382.978-2.384-1.1290.221-0.462-1.0140.004
110A781TYR 0-0.015-0.0278.2990.7390.7390.0000.0000.0000.000
111A782SER 0-0.023-0.01910.8970.2630.2630.0000.0000.0000.000
112A783GLN 00.0560.0326.1020.1810.1810.0000.0000.0000.000
113A784CYS 0-0.045-0.0246.9250.8450.8450.0000.0000.0000.000
114A785VAL 00.0340.0197.8700.3700.3700.0000.0000.0000.000
115A786ARG 10.7870.8789.308-1.143-1.1430.0000.0000.0000.000
116A787MET 00.0060.0193.323-0.6910.8610.458-0.742-1.2670.007
117A788ARG 10.8410.9037.617-1.310-1.3100.0000.0000.0000.000
118A789HIS 10.8020.92010.284-1.763-1.7630.0000.0000.0000.000
119A790LEU 00.004-0.0027.549-0.110-0.1100.0000.0000.0000.000
120A791SER 00.020-0.0189.2210.0960.0960.0000.0000.0000.000
121A792GLN 00.0130.01910.787-0.378-0.3780.0000.0000.0000.000
122A793GLU -1-0.693-0.81113.9661.3031.3030.0000.0000.0000.000
123A794PHE 00.0010.0059.655-0.228-0.2280.0000.0000.0000.000
124A795GLY 00.0410.03915.086-0.158-0.1580.0000.0000.0000.000
125A796TRP 0-0.085-0.04016.817-0.123-0.1230.0000.0000.0000.000
126A797LEU 00.0070.01317.501-0.156-0.1560.0000.0000.0000.000
127A798GLN 0-0.0330.00519.952-0.082-0.0820.0000.0000.0000.000
128A799ILE 0-0.0100.02415.804-0.079-0.0790.0000.0000.0000.000
129A800THR 00.006-0.00318.3480.1100.1100.0000.0000.0000.000
130A801PRO 00.0190.00616.4140.1450.1450.0000.0000.0000.000
131A802GLN 00.0200.02316.7180.1410.1410.0000.0000.0000.000
132A803GLU -1-0.707-0.80818.4871.3921.3920.0000.0000.0000.000
133A804PHE 00.0140.0099.3970.0590.0590.0000.0000.0000.000
134A805LEU 0-0.0010.00913.7470.1740.1740.0000.0000.0000.000
135A806CYS 00.0020.01815.089-0.028-0.0280.0000.0000.0000.000
136A807MET 0-0.0270.01214.062-0.039-0.0390.0000.0000.0000.000
137A808LYS 10.8030.8738.543-3.549-3.5490.0000.0000.0000.000
138A809ALA 00.0200.00612.1310.0250.0250.0000.0000.0000.000
139A810LEU 00.012-0.00114.733-0.149-0.1490.0000.0000.0000.000
140A811LEU 0-0.0320.0119.257-0.151-0.1510.0000.0000.0000.000
141A812LEU 00.0130.03510.479-0.017-0.0170.0000.0000.0000.000
142A813PHE 00.0050.00311.575-0.242-0.2420.0000.0000.0000.000
143A814SER 00.0250.00312.213-0.106-0.1060.0000.0000.0000.000
144A815ILE 0-0.0200.0018.322-0.021-0.0210.0000.0000.0000.000
145A816ILE 00.0060.03411.711-0.010-0.0100.0000.0000.0000.000
146A817PRO 00.0180.01213.839-0.030-0.0300.0000.0000.0000.000
147A818VAL 00.0240.02915.5760.0430.0430.0000.0000.0000.000
148A819ASP -1-0.698-0.79118.697-0.058-0.0580.0000.0000.0000.000
149A820GLY 00.0460.05019.135-0.008-0.0080.0000.0000.0000.000
150A821LEU 0-0.043-0.01114.677-0.058-0.0580.0000.0000.0000.000
151A822LYS 10.8060.91118.6360.0650.0650.0000.0000.0000.000
152A823ASN 0-0.024-0.00320.733-0.036-0.0360.0000.0000.0000.000
153A824GLN 00.0080.00718.6200.0180.0180.0000.0000.0000.000
154A825LYS 10.8460.91321.644-0.153-0.1530.0000.0000.0000.000
155A826PHE 00.0230.01422.5590.0340.0340.0000.0000.0000.000
156A827PHE 00.0280.01414.5720.0510.0510.0000.0000.0000.000
157A828ASP -1-0.686-0.81019.8800.5280.5280.0000.0000.0000.000
158A829GLU -1-0.748-0.79622.1530.4890.4890.0000.0000.0000.000
159A830LEU 0-0.0030.02918.2060.0360.0360.0000.0000.0000.000
160A831ARG 10.8110.86116.798-0.950-0.9500.0000.0000.0000.000
161A832MET 0-0.0290.03819.8520.0440.0440.0000.0000.0000.000
162A833ASN 00.0360.02323.5160.0080.0080.0000.0000.0000.000
163A834TYR 00.046-0.00318.4180.0700.0700.0000.0000.0000.000
164A835ILE 00.0420.03520.8850.0860.0860.0000.0000.0000.000
165A836LYS 10.7920.89522.735-0.660-0.6600.0000.0000.0000.000
166A837GLU -1-0.734-0.80222.3870.8020.8020.0000.0000.0000.000
167A838LEU 00.0190.01919.1490.0210.0210.0000.0000.0000.000
168A839ASP -1-0.735-0.82122.6110.7690.7690.0000.0000.0000.000
169A840ARG 10.8200.90726.138-0.729-0.7290.0000.0000.0000.000
170A841ILE 00.0290.01721.579-0.040-0.0400.0000.0000.0000.000
171A842ILE 0-0.0220.00522.841-0.011-0.0110.0000.0000.0000.000
172A843ALA 00.0140.00126.118-0.040-0.0400.0000.0000.0000.000
173A844CYS 0-0.0540.00927.561-0.050-0.0500.0000.0000.0000.000
174A845LYS 10.8460.91429.020-0.680-0.6800.0000.0000.0000.000
175A846ARG 10.7960.89925.294-0.943-0.9430.0000.0000.0000.000
176A847LYS 10.8030.92432.265-0.432-0.4320.0000.0000.0000.000
177A848ASN 00.0060.00034.892-0.026-0.0260.0000.0000.0000.000
178A849PRO 00.0320.01433.4680.0380.0380.0000.0000.0000.000
179A850THR 0-0.024-0.00632.3530.0260.0260.0000.0000.0000.000
180A851SER 00.0220.02730.6240.0450.0450.0000.0000.0000.000
181A852CYS 0-0.012-0.00528.5720.0580.0580.0000.0000.0000.000
182A853SER 00.004-0.00827.4820.0390.0390.0000.0000.0000.000
183A854ARG 10.8280.92326.956-0.693-0.6930.0000.0000.0000.000
184A855ARG 10.7830.86821.451-1.212-1.2120.0000.0000.0000.000
185A856PHE 00.0580.01822.9360.0980.0980.0000.0000.0000.000
186A857TYR 0-0.0250.00622.6000.0440.0440.0000.0000.0000.000
187A858GLN 0-0.018-0.01821.1780.1010.1010.0000.0000.0000.000
188A859LEU 00.0210.00518.3450.1080.1080.0000.0000.0000.000
189A860THR 00.0210.00317.4790.1040.1040.0000.0000.0000.000
190A861LYS 10.7420.88318.072-0.816-0.8160.0000.0000.0000.000
191A862LEU 00.0350.02113.6500.0210.0210.0000.0000.0000.000
192A863LEU 00.0380.03213.1920.2080.2080.0000.0000.0000.000
193A864ASP -1-0.684-0.80913.2811.2381.2380.0000.0000.0000.000
194A865SER 0-0.093-0.04613.5020.0370.0370.0000.0000.0000.000
195A866VAL 00.0630.0307.7300.0810.0810.0000.0000.0000.000
196A867GLN 00.0090.0049.0370.1150.1150.0000.0000.0000.000
197A868PRO 0-0.021-0.00610.541-0.116-0.1160.0000.0000.0000.000
198A869ILE 00.0050.0175.891-0.219-0.2190.0000.0000.0000.000
199A870ALA 00.0480.0116.2770.0220.0220.0000.0000.0000.000
200A871ARG 10.8420.9347.083-0.789-0.7890.0000.0000.0000.000
201A872GLU -1-0.747-0.8369.1190.2220.2220.0000.0000.0000.000
202A873LEU 0-0.002-0.0062.888-2.322-0.6830.215-0.502-1.3510.003
203A874HIS 00.0150.0183.704-2.683-1.7910.006-0.145-0.7530.000
204A875GLN 0-0.0110.0086.291-1.175-1.1750.0000.0000.0000.000
205A876PHE 00.0020.0012.756-1.253-0.4480.258-0.162-0.9010.001
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