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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: LL9Y9

Calculation Name: 3B67-A-MD59-10700ps

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 -12826734.507914
FMO2-HF: Nuclear repulsion 12586588.037903
FMO2-HF: Total energy -240146.470012
FMO2-MP2: Total energy -240786.82595


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.
-133.592-75.80976.069-40.802-93.063-0.088


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.
-133.592-75.80976.069-40.802-93.0630.088
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 : 0.089 / q_NPA : -0.008
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 00.0670.00926.738-0.008-0.0080.0000.0000.0000.000
2A673PHE 0-0.047-0.02520.0890.0600.0600.0000.0000.0000.000
3A674LEU 00.011-0.01120.3880.0940.0940.0000.0000.0000.000
4A675ASN 0-0.0140.02021.1230.1400.1400.0000.0000.0000.000
5A676VAL 00.0160.02420.7800.0160.0160.0000.0000.0000.000
6A677LEU 00.0070.00216.9390.0730.0730.0000.0000.0000.000
7A678GLU -1-0.700-0.79616.7291.3161.3160.0000.0000.0000.000
8A679ALA 0-0.0080.02717.6920.0920.0920.0000.0000.0000.000
9A680ILE 0-0.0050.02715.766-0.033-0.0330.0000.0000.0000.000
10A681GLU -1-0.729-0.78410.9813.4683.4680.0000.0000.0000.000
11A682PRO 00.0030.00910.013-0.192-0.1920.0000.0000.0000.000
12A683GLY 00.0510.04711.7310.3450.3450.0000.0000.0000.000
13A684VAL 00.0060.00210.0790.4890.4890.0000.0000.0000.000
14A685VAL 0-0.0290.0036.900-0.548-0.5480.0000.0000.0000.000
15A686CYS 0-0.0080.0077.3170.8130.8130.0000.0000.0000.000
16A687ALA 0-0.018-0.0176.188-0.516-0.5160.0000.0000.0000.000
17A688GLY 00.0250.0267.558-0.740-0.7400.0000.0000.0000.000
18A689HIS 10.8030.9079.2991.5911.5910.0000.0000.0000.000
19A690ASP -1-0.697-0.80911.279-0.326-0.3260.0000.0000.0000.000
20A691ASN 0-0.013-0.02112.196-0.077-0.0770.0000.0000.0000.000
21A692ASN 0-0.0250.01515.6850.1900.1900.0000.0000.0000.000
22A693GLN 00.0420.07316.8700.1400.1400.0000.0000.0000.000
23A694PRO 00.0210.02817.3780.0160.0160.0000.0000.0000.000
24A695ASP -1-0.748-0.82113.082-0.651-0.6510.0000.0000.0000.000
25A696SER 00.003-0.01212.9710.0640.0640.0000.0000.0000.000
26A697PHE 00.0400.0056.978-0.291-0.2910.0000.0000.0000.000
27A698ALA 00.0370.0188.242-0.739-0.7390.0000.0000.0000.000
28A699ALA 00.0230.0278.906-0.720-0.7200.0000.0000.0000.000
29A700LEU 0-0.053-0.0167.7430.0100.0100.0000.0000.0000.000
30A701LEU 0-0.008-0.0112.706-1.362-0.8420.591-0.141-0.9700.000
31A702SER 0-0.015-0.0053.976-3.858-3.6950.000-0.044-0.1190.000
32A703SER 00.0560.0226.2480.0190.0190.0000.0000.0000.000
33A704LEU 0-0.035-0.0082.500-4.327-0.4132.564-1.378-5.1000.012
34A705ASN 00.0050.0041.638-35.359-38.19621.919-10.175-8.908-0.081
35A706GLU -1-0.697-0.7833.079-1.006-1.2750.1110.680-0.5220.001
36A707LEU 0-0.014-0.0042.486-1.7490.1420.995-0.481-2.4050.001
37A708GLY 00.006-0.0043.070-0.0501.6800.136-0.697-1.169-0.002
38A709GLU -1-0.715-0.8433.628-1.940-1.4880.027-0.027-0.4520.000
39A710ARG 10.7890.8766.8372.6832.6830.0000.0000.0000.000
40A711GLN 00.0430.0142.2860.2692.0112.132-1.290-2.5850.008
41A712LEU 0-0.0100.0156.1340.9450.9450.0000.0000.0000.000
42A713VAL 00.0080.0087.6060.4660.4660.0000.0000.0000.000
43A714HIS 10.8270.9119.707-0.667-0.6670.0000.0000.0000.000
44A715VAL 00.0030.0086.3970.1940.1940.0000.0000.0000.000
45A716VAL 0-0.008-0.0089.677-0.010-0.0100.0000.0000.0000.000
46A717LYS 10.7910.90511.980-0.163-0.1630.0000.0000.0000.000
47A718TRP 00.0030.00010.9950.0640.0640.0000.0000.0000.000
48A719ALA 00.0180.00512.068-0.067-0.0670.0000.0000.0000.000
49A720LYS 10.8440.91614.090-0.255-0.2550.0000.0000.0000.000
50A721ALA 0-0.0070.02616.966-0.102-0.1020.0000.0000.0000.000
51A722LEU 00.0060.02814.9660.0160.0160.0000.0000.0000.000
52A723PRO 00.0020.00718.457-0.119-0.1190.0000.0000.0000.000
53A724GLY 00.0490.03421.0920.0490.0490.0000.0000.0000.000
54A725PHE 00.0110.00713.905-0.045-0.0450.0000.0000.0000.000
55A726ARG 10.7880.88019.214-0.403-0.4030.0000.0000.0000.000
56A727ASN 00.0270.03421.493-0.011-0.0110.0000.0000.0000.000
57A728LEU 00.0000.02116.236-0.032-0.0320.0000.0000.0000.000
58A729HIS 10.8930.95820.262-0.111-0.1110.0000.0000.0000.000
59A730VAL 00.0180.01318.6240.0300.0300.0000.0000.0000.000
60A731ASP -1-0.698-0.81016.903-0.099-0.0990.0000.0000.0000.000
61A732ASP -1-0.744-0.83315.3400.2120.2120.0000.0000.0000.000
62A733GLN 0-0.0130.00814.2230.1200.1200.0000.0000.0000.000
63A734MET 00.0230.01210.7970.1700.1700.0000.0000.0000.000
64A735ALA 0-0.0060.01010.347-0.001-0.0010.0000.0000.0000.000
65A736VAL 0-0.020-0.0049.7990.1260.1260.0000.0000.0000.000
66A737ILE 00.0090.0198.1360.2900.2900.0000.0000.0000.000
67A738GLN 0-0.0030.0065.9850.3840.3840.0000.0000.0000.000
68A739TYR 0-0.007-0.0174.8730.3480.401-0.001-0.001-0.0510.000
69A740SER 0-0.019-0.0175.9950.4260.4260.0000.0000.0000.000
70A741TRP 00.0300.0102.881-13.488-5.8518.558-3.557-12.637-0.006
71A742MET 0-0.0050.0182.481-6.046-0.0376.582-3.805-8.7860.022
72A743GLY 00.0240.0013.4241.2341.5880.1070.093-0.5550.003
73A744LEU 0-0.009-0.0026.1490.5820.5820.0000.0000.0000.000
74A745MET 0-0.0490.0042.447-5.427-0.1584.380-2.558-7.0910.025
75A746VAL 00.0280.0082.8760.7874.0301.782-1.530-3.4950.006
76A747PHE 00.000-0.0113.442-0.835-0.7460.0490.128-0.2670.001
77A748ALA 00.0080.0054.967-1.019-0.984-0.001-0.006-0.0280.000
78A749MET 0-0.0320.0182.631-6.858-3.1142.822-2.042-4.5240.019
79A750GLY 00.0620.0324.749-2.305-2.1500.000-0.017-0.1380.000
80A751TRP 00.0220.0057.258-1.001-1.0010.0000.0000.0000.000
81A752ARG 10.8090.9132.834-18.332-16.2770.591-0.968-1.6780.010
82A753SER 0-0.005-0.0166.936-0.868-0.8680.0000.0000.0000.000
83A754PHE 0-0.0490.0029.613-0.703-0.7030.0000.0000.0000.000
84A755THR 00.0120.00611.942-0.371-0.3710.0000.0000.0000.000
85A756ASN 0-0.0160.01110.037-0.803-0.8030.0000.0000.0000.000
86A757VAL 00.0060.01611.398-0.330-0.3300.0000.0000.0000.000
87A758ASN 0-0.0070.01814.162-0.094-0.0940.0000.0000.0000.000
88A759SER 00.013-0.01311.790-0.063-0.0630.0000.0000.0000.000
89A760ARG 10.7730.91212.688-1.007-1.0070.0000.0000.0000.000
90A761MET 0-0.0300.02011.543-0.357-0.3570.0000.0000.0000.000
91A762LEU 00.0100.0145.5550.2130.2130.0000.0000.0000.000
92A763TYR 00.0350.0096.707-0.941-0.9410.0000.0000.0000.000
93A764PHE 00.010-0.0062.553-3.7810.4205.912-2.603-7.5100.017
94A765ALA 00.0580.0343.2122.5082.9040.1790.439-1.015-0.002
95A766PRO 00.0200.0275.958-0.554-0.5540.0000.0000.0000.000
96A767ASP -1-0.716-0.8219.1330.0340.0340.0000.0000.0000.000
97A768LEU 0-0.018-0.0114.969-0.773-0.7730.0000.0000.0000.000
98A769VAL 00.0280.0286.8751.1631.1630.0000.0000.0000.000
99A770PHE 00.034-0.0067.071-0.611-0.6110.0000.0000.0000.000
100A771ASN 00.0160.01010.1010.2370.2370.0000.0000.0000.000
101A772GLU -1-0.685-0.78612.6660.7090.7090.0000.0000.0000.000
102A773TYR 0-0.036-0.01914.619-0.123-0.1230.0000.0000.0000.000
103A774ARG 10.7840.88911.055-0.418-0.4180.0000.0000.0000.000
104A775MET 0-0.0220.0129.475-0.353-0.3530.0000.0000.0000.000
105A776HIS 10.8210.92910.8050.1030.1030.0000.0000.0000.000
106A777LYS 10.8110.92512.1240.8750.8750.0000.0000.0000.000
107A778SER 00.0440.0026.548-0.292-0.2920.0000.0000.0000.000
108A779ARG 10.7790.8727.1121.6851.6850.0000.0000.0000.000
109A780MET 00.0300.0363.100-2.346-1.0930.149-0.443-0.9590.003
110A781TYR 00.0400.0038.1720.8210.8210.0000.0000.0000.000
111A782SER 0-0.036-0.01710.9680.2360.2360.0000.0000.0000.000
112A783GLN 00.0360.0105.9790.1720.1720.0000.0000.0000.000
113A784CYS 0-0.041-0.0276.9400.8370.8370.0000.0000.0000.000
114A785VAL 00.0230.0137.8770.3250.3250.0000.0000.0000.000
115A786ARG 10.7600.8738.987-1.277-1.2770.0000.0000.0000.000
116A787MET 00.0010.0103.339-0.7960.8410.752-0.881-1.5080.009
117A788ARG 10.8620.9037.401-1.381-1.3810.0000.0000.0000.000
118A789HIS 10.7750.90510.079-1.802-1.8020.0000.0000.0000.000
119A790LEU 00.001-0.0037.474-0.130-0.1300.0000.0000.0000.000
120A791SER 00.015-0.0199.1420.1090.1090.0000.0000.0000.000
121A792GLN 00.0170.01510.718-0.414-0.4140.0000.0000.0000.000
122A793GLU -1-0.693-0.79213.8661.3751.3750.0000.0000.0000.000
123A794PHE 00.0080.0089.600-0.260-0.2600.0000.0000.0000.000
124A795GLY 00.0440.04015.033-0.157-0.1570.0000.0000.0000.000
125A796TRP 0-0.059-0.02316.652-0.115-0.1150.0000.0000.0000.000
126A797LEU 0-0.0100.01217.403-0.147-0.1470.0000.0000.0000.000
127A798GLN 00.0180.02619.931-0.075-0.0750.0000.0000.0000.000
128A799ILE 0-0.0190.02215.674-0.081-0.0810.0000.0000.0000.000
129A800THR 00.0510.03418.1660.1140.1140.0000.0000.0000.000
130A801PRO 00.0380.00916.2240.1430.1430.0000.0000.0000.000
131A802GLN 00.0250.01016.5430.1310.1310.0000.0000.0000.000
132A803GLU -1-0.697-0.80718.4241.4041.4040.0000.0000.0000.000
133A804PHE 0-0.015-0.0039.5280.0750.0750.0000.0000.0000.000
134A805LEU 00.0100.01013.6840.2020.2020.0000.0000.0000.000
135A806CYS 0-0.0170.01014.9860.0030.0030.0000.0000.0000.000
136A807MET 0-0.0110.00914.165-0.022-0.0220.0000.0000.0000.000
137A808LYS 10.7990.8698.503-3.491-3.4910.0000.0000.0000.000
138A809ALA 00.0200.00412.2500.0280.0280.0000.0000.0000.000
139A810LEU 0-0.002-0.00414.891-0.166-0.1660.0000.0000.0000.000
140A811LEU 0-0.0380.0049.120-0.132-0.1320.0000.0000.0000.000
141A812LEU 00.0190.03810.498-0.007-0.0070.0000.0000.0000.000
142A813PHE 00.0100.00611.573-0.227-0.2270.0000.0000.0000.000
143A814SER 00.0190.00312.185-0.136-0.1360.0000.0000.0000.000
144A815ILE 0-0.0340.0018.152-0.028-0.0280.0000.0000.0000.000
145A816ILE 00.0080.03311.668-0.011-0.0110.0000.0000.0000.000
146A817PRO 00.0310.02213.818-0.020-0.0200.0000.0000.0000.000
147A818VAL 0-0.0020.02115.5660.0460.0460.0000.0000.0000.000
148A819ASP -1-0.690-0.77618.6270.0000.0000.0000.0000.0000.000
149A820GLY 0-0.0070.02519.004-0.012-0.0120.0000.0000.0000.000
150A821LEU 0-0.028-0.00814.735-0.050-0.0500.0000.0000.0000.000
151A822LYS 10.7650.89518.6630.0190.0190.0000.0000.0000.000
152A823ASN 0-0.0010.01020.881-0.042-0.0420.0000.0000.0000.000
153A824GLN 00.0240.02018.4810.0240.0240.0000.0000.0000.000
154A825LYS 10.8700.94521.667-0.173-0.1730.0000.0000.0000.000
155A826PHE 00.0420.03322.5050.0320.0320.0000.0000.0000.000
156A827PHE 00.0460.02614.5600.0490.0490.0000.0000.0000.000
157A828ASP -1-0.735-0.81319.9530.5580.5580.0000.0000.0000.000
158A829GLU -1-0.677-0.75022.1410.5150.5150.0000.0000.0000.000
159A830LEU 0-0.0270.02018.3440.0300.0300.0000.0000.0000.000
160A831ARG 10.8240.87416.680-1.007-1.0070.0000.0000.0000.000
161A832MET 0-0.069-0.00419.9080.0450.0450.0000.0000.0000.000
162A833ASN 00.022-0.00423.5290.0130.0130.0000.0000.0000.000
163A834TYR 00.035-0.01818.3760.0680.0680.0000.0000.0000.000
164A835ILE 00.0200.01920.7070.0940.0940.0000.0000.0000.000
165A836LYS 10.8130.90822.696-0.674-0.6740.0000.0000.0000.000
166A837GLU -1-0.744-0.81022.4840.8070.8070.0000.0000.0000.000
167A838LEU 00.0140.02318.9350.0250.0250.0000.0000.0000.000
168A839ASP -1-0.701-0.81422.4790.7820.7820.0000.0000.0000.000
169A840ARG 10.7610.88625.990-0.744-0.7440.0000.0000.0000.000
170A841ILE 00.0380.02921.482-0.041-0.0410.0000.0000.0000.000
171A842ILE 0-0.0050.00922.585-0.009-0.0090.0000.0000.0000.000
172A843ALA 00.0090.00025.996-0.038-0.0380.0000.0000.0000.000
173A844CYS 0-0.078-0.01627.546-0.069-0.0690.0000.0000.0000.000
174A845LYS 10.8070.91228.861-0.675-0.6750.0000.0000.0000.000
175A846ARG 10.8080.89525.311-0.940-0.9400.0000.0000.0000.000
176A847LYS 10.8780.96232.215-0.437-0.4370.0000.0000.0000.000
177A848ASN 00.0000.01334.597-0.029-0.0290.0000.0000.0000.000
178A849PRO 00.0530.02833.2550.0400.0400.0000.0000.0000.000
179A850THR 0-0.0030.01232.1890.0300.0300.0000.0000.0000.000
180A851SER 0-0.045-0.01130.4980.0520.0520.0000.0000.0000.000
181A852CYS 00.0030.01328.3980.0570.0570.0000.0000.0000.000
182A853SER 00.0260.01327.3630.0490.0490.0000.0000.0000.000
183A854ARG 10.7840.89626.736-0.699-0.6990.0000.0000.0000.000
184A855ARG 10.7770.86421.326-1.228-1.2280.0000.0000.0000.000
185A856PHE 00.0530.01622.8930.1000.1000.0000.0000.0000.000
186A857TYR 0-0.035-0.00122.5320.0340.0340.0000.0000.0000.000
187A858GLN 0-0.016-0.01021.1300.0980.0980.0000.0000.0000.000
188A859LEU 00.0310.01518.2490.1190.1190.0000.0000.0000.000
189A860THR 00.0250.00217.4740.1140.1140.0000.0000.0000.000
190A861LYS 10.7450.87518.180-0.865-0.8650.0000.0000.0000.000
191A862LEU 00.0110.01413.7620.0410.0410.0000.0000.0000.000
192A863LEU 00.0370.03513.2100.2150.2150.0000.0000.0000.000
193A864ASP -1-0.688-0.81313.3211.3031.3030.0000.0000.0000.000
194A865SER 0-0.077-0.03513.4090.0910.0910.0000.0000.0000.000
195A866VAL 00.0730.0367.7450.0760.0760.0000.0000.0000.000
196A867GLN 00.0230.0169.1550.1830.1830.0000.0000.0000.000
197A868PRO 0-0.0040.00110.551-0.096-0.0960.0000.0000.0000.000
198A869ILE 0-0.0040.0135.797-0.215-0.2150.0000.0000.0000.000
199A870ALA 00.0720.0296.4310.0670.0670.0000.0000.0000.000
200A871ARG 10.7990.9147.158-0.803-0.8030.0000.0000.0000.000
201A872GLU -1-0.736-0.8089.1790.2460.2460.0000.0000.0000.000
202A873LEU 00.0110.0042.844-2.476-0.7830.258-0.528-1.4230.004
203A874HIS 00.0180.0183.592-2.707-1.7480.008-0.193-0.7750.001
204A875GLN 0-0.0010.0076.125-1.176-1.1760.0000.0000.0000.000
205A876PHE 0-0.0010.0092.780-1.093-0.2830.270-0.168-0.9130.001
206A877THR 00.008-0.0232.264-8.113-5.5704.376-2.196-4.723-0.007
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