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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: 2K89R

Calculation Name: 3B67-A-MD59-10300ps

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 -12824923.398818
FMO2-HF: Nuclear repulsion 12584776.700148
FMO2-HF: Total energy -240146.698669
FMO2-MP2: Total energy -240787.08917


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.
-135.018-79.86982.034-43.491-93.693-0.072


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.
-135.018-79.86982.034-43.491-93.6930.072
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 : 0.072 / q_NPA : -0.016
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 00.0700.01526.660-0.011-0.0110.0000.0000.0000.000
2A673PHE 0-0.074-0.02720.2150.0600.0600.0000.0000.0000.000
3A674LEU 0-0.029-0.01920.4300.1000.1000.0000.0000.0000.000
4A675ASN 00.0140.02021.1000.1460.1460.0000.0000.0000.000
5A676VAL 00.0010.01820.5170.0130.0130.0000.0000.0000.000
6A677LEU 00.0130.00116.7670.0830.0830.0000.0000.0000.000
7A678GLU -1-0.711-0.79016.6001.4051.4050.0000.0000.0000.000
8A679ALA 00.0160.02017.5970.0890.0890.0000.0000.0000.000
9A680ILE 0-0.0060.01615.688-0.035-0.0350.0000.0000.0000.000
10A681GLU -1-0.745-0.79810.9533.6833.6830.0000.0000.0000.000
11A682PRO 00.0040.0159.734-0.282-0.2820.0000.0000.0000.000
12A683GLY 00.0220.03511.3930.3690.3690.0000.0000.0000.000
13A684VAL 0-0.025-0.0139.8500.5160.5160.0000.0000.0000.000
14A685VAL 0-0.0160.0026.921-0.624-0.6240.0000.0000.0000.000
15A686CYS 0-0.0300.0107.2130.8530.8530.0000.0000.0000.000
16A687ALA 0-0.008-0.0166.141-0.500-0.5000.0000.0000.0000.000
17A688GLY 00.0200.0197.497-0.758-0.7580.0000.0000.0000.000
18A689HIS 10.8060.9089.3271.8231.8230.0000.0000.0000.000
19A690ASP -1-0.686-0.78711.292-0.432-0.4320.0000.0000.0000.000
20A691ASN 0-0.039-0.03512.106-0.140-0.1400.0000.0000.0000.000
21A692ASN 00.0070.02315.6020.2080.2080.0000.0000.0000.000
22A693GLN 00.0160.05816.8070.1000.1000.0000.0000.0000.000
23A694PRO 00.0190.01917.319-0.012-0.0120.0000.0000.0000.000
24A695ASP -1-0.740-0.80813.149-0.896-0.8960.0000.0000.0000.000
25A696SER 0-0.023-0.01412.8670.0770.0770.0000.0000.0000.000
26A697PHE 00.0430.0186.938-0.348-0.3480.0000.0000.0000.000
27A698ALA 00.0300.0088.244-0.787-0.7870.0000.0000.0000.000
28A699ALA 0-0.0010.0148.743-0.807-0.8070.0000.0000.0000.000
29A700LEU 0-0.034-0.0087.7510.0180.0180.0000.0000.0000.000
30A701LEU 0-0.008-0.0102.696-1.508-0.9600.518-0.139-0.9260.000
31A702SER 0-0.006-0.0013.870-4.331-4.1320.001-0.063-0.1370.000
32A703SER 00.0350.0196.069-0.018-0.0180.0000.0000.0000.000
33A704LEU 0-0.028-0.0042.547-4.037-0.1571.770-1.232-4.4190.010
34A705ASN 00.0060.0091.592-36.341-41.63526.348-11.789-9.265-0.087
35A706GLU -1-0.691-0.7743.054-0.727-1.1710.1220.857-0.5350.001
36A707LEU 0-0.031-0.0102.371-1.5790.3171.060-0.483-2.4720.001
37A708GLY 00.008-0.0033.1830.2831.9070.113-0.626-1.110-0.002
38A709GLU -1-0.726-0.8413.761-1.632-1.1770.021-0.042-0.4340.000
39A710ARG 10.8290.8966.9492.7142.7140.0000.0000.0000.000
40A711GLN 00.015-0.0012.1012.1402.7234.566-1.776-3.3730.005
41A712LEU 0-0.0150.0096.1440.9140.9140.0000.0000.0000.000
42A713VAL 00.0200.0157.7740.4520.4520.0000.0000.0000.000
43A714HIS 10.8500.9149.633-0.920-0.9200.0000.0000.0000.000
44A715VAL 00.0000.0066.4830.2420.2420.0000.0000.0000.000
45A716VAL 00.0000.0009.845-0.014-0.0140.0000.0000.0000.000
46A717LYS 10.8150.91012.141-0.260-0.2600.0000.0000.0000.000
47A718TRP 0-0.0050.00111.0220.0560.0560.0000.0000.0000.000
48A719ALA 00.0160.00312.171-0.087-0.0870.0000.0000.0000.000
49A720LYS 10.8330.89714.193-0.325-0.3250.0000.0000.0000.000
50A721ALA 0-0.0130.02517.128-0.122-0.1220.0000.0000.0000.000
51A722LEU 00.0060.03115.049-0.017-0.0170.0000.0000.0000.000
52A723PRO 00.0110.01118.473-0.125-0.1250.0000.0000.0000.000
53A724GLY 00.0170.03021.0580.0540.0540.0000.0000.0000.000
54A725PHE 00.0120.01013.958-0.054-0.0540.0000.0000.0000.000
55A726ARG 10.8240.91719.260-0.486-0.4860.0000.0000.0000.000
56A727ASN 00.0540.02721.564-0.019-0.0190.0000.0000.0000.000
57A728LEU 0-0.0170.02216.149-0.035-0.0350.0000.0000.0000.000
58A729HIS 10.8780.95820.190-0.170-0.1700.0000.0000.0000.000
59A730VAL 00.0420.02618.5720.0360.0360.0000.0000.0000.000
60A731ASP -1-0.696-0.80416.842-0.026-0.0260.0000.0000.0000.000
61A732ASP -1-0.730-0.82915.2500.2750.2750.0000.0000.0000.000
62A733GLN 0-0.021-0.01314.1000.1150.1150.0000.0000.0000.000
63A734MET 00.0170.01210.9590.1830.1830.0000.0000.0000.000
64A735ALA 00.0100.01510.2990.0140.0140.0000.0000.0000.000
65A736VAL 0-0.017-0.0019.6040.1320.1320.0000.0000.0000.000
66A737ILE 00.0110.0218.0550.3100.3100.0000.0000.0000.000
67A738GLN 00.0190.0115.8070.4190.4190.0000.0000.0000.000
68A739TYR 00.004-0.0174.7180.4120.476-0.001-0.002-0.0620.000
69A740SER 0-0.034-0.0156.3920.3460.3460.0000.0000.0000.000
70A741TRP 00.0220.0052.868-12.820-5.7458.775-3.545-12.305-0.006
71A742MET 0-0.0230.0042.421-5.8020.1316.596-3.872-8.6580.023
72A743GLY 00.0230.0043.3241.3781.6060.0990.236-0.5630.003
73A744LEU 0-0.021-0.0096.2360.6200.6200.0000.0000.0000.000
74A745MET 0-0.052-0.0022.433-5.212-0.4025.834-2.840-7.8040.028
75A746VAL 00.0230.0092.7450.1903.8321.867-1.770-3.7390.009
76A747PHE 0-0.012-0.0133.577-1.193-0.9520.039-0.017-0.2640.001
77A748ALA 00.0240.0074.830-1.163-1.120-0.001-0.007-0.0350.000
78A749MET 0-0.0320.0142.599-7.125-3.2062.701-2.033-4.5870.018
79A750GLY 00.0620.0304.697-2.520-2.3510.000-0.021-0.1480.000
80A751TRP 00.0200.0027.118-1.025-1.0250.0000.0000.0000.000
81A752ARG 10.7970.9102.722-19.280-17.2500.830-1.042-1.8180.012
82A753SER 0-0.001-0.0137.130-0.940-0.9400.0000.0000.0000.000
83A754PHE 0-0.0350.0069.744-0.688-0.6880.0000.0000.0000.000
84A755THR 00.0400.00611.708-0.372-0.3720.0000.0000.0000.000
85A756ASN 00.0170.03510.087-0.843-0.8430.0000.0000.0000.000
86A757VAL 00.0150.02711.513-0.323-0.3230.0000.0000.0000.000
87A758ASN 00.0630.05614.294-0.067-0.0670.0000.0000.0000.000
88A759SER 0-0.019-0.02512.019-0.045-0.0450.0000.0000.0000.000
89A760ARG 10.7340.88813.078-0.979-0.9790.0000.0000.0000.000
90A761MET 0-0.0320.02611.700-0.379-0.3790.0000.0000.0000.000
91A762LEU 00.0010.0096.0150.2760.2760.0000.0000.0000.000
92A763TYR 00.020-0.0086.744-0.968-0.9680.0000.0000.0000.000
93A764PHE 00.0270.0052.575-3.3441.0574.577-2.357-6.6210.016
94A765ALA 00.0330.0203.3382.2812.8400.0940.155-0.807-0.001
95A766PRO 00.0150.0256.121-0.560-0.5600.0000.0000.0000.000
96A767ASP -1-0.707-0.8219.042-0.109-0.1090.0000.0000.0000.000
97A768LEU 0-0.020-0.0144.901-0.803-0.8030.0000.0000.0000.000
98A769VAL 00.0220.0257.0181.1301.1300.0000.0000.0000.000
99A770PHE 00.022-0.0107.210-0.603-0.6030.0000.0000.0000.000
100A771ASN 0-0.011-0.01410.5030.2490.2490.0000.0000.0000.000
101A772GLU -1-0.679-0.77113.2900.5650.5650.0000.0000.0000.000
102A773TYR 0-0.017-0.00915.094-0.125-0.1250.0000.0000.0000.000
103A774ARG 10.7950.89411.130-0.155-0.1550.0000.0000.0000.000
104A775MET 0-0.0210.0069.958-0.375-0.3750.0000.0000.0000.000
105A776HIS 10.8600.95210.9010.3240.3240.0000.0000.0000.000
106A777LYS 10.7990.91612.2081.0801.0800.0000.0000.0000.000
107A778SER 00.014-0.0116.664-0.308-0.3080.0000.0000.0000.000
108A779ARG 10.8100.8997.1701.7981.7980.0000.0000.0000.000
109A780MET 00.0390.0443.133-2.290-1.1050.127-0.415-0.8970.003
110A781TYR 00.028-0.0048.1930.8010.8010.0000.0000.0000.000
111A782SER 0-0.034-0.01311.1400.2380.2380.0000.0000.0000.000
112A783GLN 0-0.003-0.0146.2040.2540.2540.0000.0000.0000.000
113A784CYS 0-0.032-0.0217.2150.8830.8830.0000.0000.0000.000
114A785VAL 00.0570.0318.1460.3770.3770.0000.0000.0000.000
115A786ARG 10.7660.8719.372-1.216-1.2160.0000.0000.0000.000
116A787MET 00.0260.0253.653-0.3431.0120.338-0.613-1.0800.005
117A788ARG 10.8590.9067.625-1.271-1.2710.0000.0000.0000.000
118A789HIS 10.7940.90310.314-1.845-1.8450.0000.0000.0000.000
119A790LEU 00.003-0.0027.525-0.137-0.1370.0000.0000.0000.000
120A791SER 00.022-0.0189.1700.1020.1020.0000.0000.0000.000
121A792GLN 00.0420.03810.772-0.429-0.4290.0000.0000.0000.000
122A793GLU -1-0.703-0.78413.8511.3651.3650.0000.0000.0000.000
123A794PHE 00.0090.0139.441-0.253-0.2530.0000.0000.0000.000
124A795GLY 00.0490.04815.002-0.160-0.1600.0000.0000.0000.000
125A796TRP 0-0.048-0.03316.685-0.125-0.1250.0000.0000.0000.000
126A797LEU 0-0.0090.00617.377-0.146-0.1460.0000.0000.0000.000
127A798GLN 0-0.0030.04319.815-0.095-0.0950.0000.0000.0000.000
128A799ILE 0-0.0350.00815.730-0.074-0.0740.0000.0000.0000.000
129A800THR 00.0500.01918.3150.1190.1190.0000.0000.0000.000
130A801PRO 00.0440.01216.3690.1670.1670.0000.0000.0000.000
131A802GLN 00.0200.01116.5730.1640.1640.0000.0000.0000.000
132A803GLU -1-0.695-0.78918.4891.4411.4410.0000.0000.0000.000
133A804PHE 0-0.0110.0019.3740.0650.0650.0000.0000.0000.000
134A805LEU 0-0.032-0.00313.6820.2160.2160.0000.0000.0000.000
135A806CYS 0-0.0060.02314.979-0.002-0.0020.0000.0000.0000.000
136A807MET 0-0.022-0.00214.111-0.023-0.0230.0000.0000.0000.000
137A808LYS 10.8180.8828.434-3.726-3.7260.0000.0000.0000.000
138A809ALA 00.0210.00612.1280.0510.0510.0000.0000.0000.000
139A810LEU 0-0.015-0.01114.722-0.161-0.1610.0000.0000.0000.000
140A811LEU 0-0.0320.0099.089-0.163-0.1630.0000.0000.0000.000
141A812LEU 00.0070.03210.5580.0310.0310.0000.0000.0000.000
142A813PHE 00.0040.00511.663-0.235-0.2350.0000.0000.0000.000
143A814SER 00.0190.00012.431-0.157-0.1570.0000.0000.0000.000
144A815ILE 0-0.0210.0028.348-0.022-0.0220.0000.0000.0000.000
145A816ILE 00.0040.03311.828-0.004-0.0040.0000.0000.0000.000
146A817PRO 00.0140.01513.865-0.033-0.0330.0000.0000.0000.000
147A818VAL 0-0.0080.01715.5560.0410.0410.0000.0000.0000.000
148A819ASP -1-0.692-0.76718.5570.0200.0200.0000.0000.0000.000
149A820GLY 00.0280.03619.140-0.018-0.0180.0000.0000.0000.000
150A821LEU 0-0.020-0.01314.722-0.046-0.0460.0000.0000.0000.000
151A822LYS 10.7930.90418.678-0.017-0.0170.0000.0000.0000.000
152A823ASN 0-0.053-0.01420.820-0.043-0.0430.0000.0000.0000.000
153A824GLN 00.0350.01818.5610.0230.0230.0000.0000.0000.000
154A825LYS 10.8750.93621.691-0.204-0.2040.0000.0000.0000.000
155A826PHE 00.0180.00922.6170.0310.0310.0000.0000.0000.000
156A827PHE 00.0420.01814.5790.0460.0460.0000.0000.0000.000
157A828ASP -1-0.714-0.79819.9670.6090.6090.0000.0000.0000.000
158A829GLU -1-0.710-0.76222.1280.5640.5640.0000.0000.0000.000
159A830LEU 0-0.0170.01818.5280.0300.0300.0000.0000.0000.000
160A831ARG 10.8270.88016.750-1.077-1.0770.0000.0000.0000.000
161A832MET 0-0.0390.01019.9510.0460.0460.0000.0000.0000.000
162A833ASN 00.0260.01223.561-0.003-0.0030.0000.0000.0000.000
163A834TYR 00.062-0.00318.5440.0530.0530.0000.0000.0000.000
164A835ILE 0-0.0230.01121.0690.0950.0950.0000.0000.0000.000
165A836LYS 10.8200.91722.683-0.725-0.7250.0000.0000.0000.000
166A837GLU -1-0.703-0.79022.2840.8620.8620.0000.0000.0000.000
167A838LEU 00.0110.01918.9300.0380.0380.0000.0000.0000.000
168A839ASP -1-0.732-0.81522.4240.8270.8270.0000.0000.0000.000
169A840ARG 10.8020.90225.992-0.774-0.7740.0000.0000.0000.000
170A841ILE 0-0.0050.01221.272-0.043-0.0430.0000.0000.0000.000
171A842ILE 0-0.0090.01222.626-0.019-0.0190.0000.0000.0000.000
172A843ALA 00.0110.00525.977-0.044-0.0440.0000.0000.0000.000
173A844CYS 0-0.0250.00627.656-0.073-0.0730.0000.0000.0000.000
174A845LYS 10.8510.92829.018-0.701-0.7010.0000.0000.0000.000
175A846ARG 10.8030.89725.327-0.968-0.9680.0000.0000.0000.000
176A847LYS 10.8020.92632.228-0.457-0.4570.0000.0000.0000.000
177A848ASN 00.0130.00134.974-0.022-0.0220.0000.0000.0000.000
178A849PRO 00.0620.03233.3860.0430.0430.0000.0000.0000.000
179A850THR 00.0070.00632.2450.0330.0330.0000.0000.0000.000
180A851SER 0-0.044-0.02029.7310.0310.0310.0000.0000.0000.000
181A852CYS 00.0270.01528.4700.0630.0630.0000.0000.0000.000
182A853SER 0-0.017-0.00727.3990.0660.0660.0000.0000.0000.000
183A854ARG 10.7940.90126.881-0.716-0.7160.0000.0000.0000.000
184A855ARG 10.7690.86621.276-1.254-1.2540.0000.0000.0000.000
185A856PHE 00.0510.02022.9460.1100.1100.0000.0000.0000.000
186A857TYR 0-0.0170.00522.5730.0500.0500.0000.0000.0000.000
187A858GLN 0-0.041-0.02921.2480.1150.1150.0000.0000.0000.000
188A859LEU 00.0290.00318.4420.1160.1160.0000.0000.0000.000
189A860THR 00.0180.00117.5070.1280.1280.0000.0000.0000.000
190A861LYS 10.7680.88518.067-0.879-0.8790.0000.0000.0000.000
191A862LEU 00.0400.03213.8670.0350.0350.0000.0000.0000.000
192A863LEU 00.0310.02713.2030.2130.2130.0000.0000.0000.000
193A864ASP -1-0.700-0.81113.2101.3901.3900.0000.0000.0000.000
194A865SER 0-0.096-0.04313.7510.0670.0670.0000.0000.0000.000
195A866VAL 00.0620.0407.6800.1130.1130.0000.0000.0000.000
196A867GLN 00.0260.0109.1000.1720.1720.0000.0000.0000.000
197A868PRO 0-0.027-0.01510.575-0.125-0.1250.0000.0000.0000.000
198A869ILE 0-0.028-0.0055.788-0.256-0.2560.0000.0000.0000.000
199A870ALA 00.0540.0166.3060.0790.0790.0000.0000.0000.000
200A871ARG 10.8350.9247.105-0.901-0.9010.0000.0000.0000.000
201A872GLU -1-0.752-0.8349.0210.1880.1880.0000.0000.0000.000
202A873LEU 00.0310.0122.772-2.470-0.8690.290-0.526-1.3640.004
203A874HIS 00.0230.0213.718-2.618-1.6080.012-0.184-0.8390.000
204A875GLN 0-0.0130.0116.310-1.188-1.1880.0000.0000.0000.000
205A876PHE 0-0.024-0.0042.815-1.133-0.3130.240-0.159-0.9010.001
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