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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: 638RZ

Calculation Name: 3B5R-A-MD59-10200ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: (2s)-3-(4-chloro-3-fluorophenoxy)-n-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

ligand 3-letter code: B5R

PDB ID: 3B5R

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 B5R=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12787365.222305
FMO2-HF: Nuclear repulsion 12547267.090856
FMO2-HF: Total energy -240098.13145
FMO2-MP2: Total energy -240737.618802


3D Structure
Snapshot
 
Ligand structure

B5R

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.
-125.827-81.30284.540-37.341-91.723-0.039


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:B5R )


Summations of interaction energy for fragment #2032(B:2703:B5R )
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.
-125.827-81.30284.54-37.341-91.7230.039
Interaction energy analysis for fragmet #2032(B:2703:B5R )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : -0.024
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 00.0600.00626.615-0.009-0.0090.0000.0000.0000.000
2A673PHE 0-0.056-0.03020.3970.0470.0470.0000.0000.0000.000
3A674LEU 0-0.009-0.01020.3310.0620.0620.0000.0000.0000.000
4A675ASN 00.0350.03521.0600.1120.1120.0000.0000.0000.000
5A676VAL 0-0.0170.00420.512-0.007-0.0070.0000.0000.0000.000
6A677LEU 0-0.007-0.00117.1590.0290.0290.0000.0000.0000.000
7A678GLU -1-0.656-0.75416.5131.0881.0880.0000.0000.0000.000
8A679ALA 00.0270.02617.4230.0390.0390.0000.0000.0000.000
9A680ILE 00.0000.00215.872-0.049-0.0490.0000.0000.0000.000
10A681GLU -1-0.689-0.76810.3802.7982.7980.0000.0000.0000.000
11A682PRO 00.0160.0199.706-0.167-0.1670.0000.0000.0000.000
12A683GLY 0-0.0130.01511.1920.3760.3760.0000.0000.0000.000
13A684VAL 00.0000.0119.7810.4760.4760.0000.0000.0000.000
14A685VAL 0-0.0180.0046.665-0.497-0.4970.0000.0000.0000.000
15A686CYS 0-0.0100.0077.0480.5010.5010.0000.0000.0000.000
16A687ALA 00.009-0.0086.465-0.615-0.6150.0000.0000.0000.000
17A688GLY 00.0320.0367.740-0.458-0.4580.0000.0000.0000.000
18A689HIS 10.8150.9189.5822.2822.2820.0000.0000.0000.000
19A690ASP -1-0.720-0.81011.558-0.673-0.6730.0000.0000.0000.000
20A691ASN 0-0.034-0.03912.653-0.010-0.0100.0000.0000.0000.000
21A692ASN 00.0270.03916.1880.2810.2810.0000.0000.0000.000
22A693GLN 00.0230.04516.1910.1090.1090.0000.0000.0000.000
23A694PRO 00.0010.01117.0080.0200.0200.0000.0000.0000.000
24A695ASP -1-0.729-0.81512.753-0.983-0.9830.0000.0000.0000.000
25A696SER 0-0.029-0.01312.3120.0580.0580.0000.0000.0000.000
26A697PHE 00.0430.0187.078-0.359-0.3590.0000.0000.0000.000
27A698ALA 00.0170.0018.013-0.742-0.7420.0000.0000.0000.000
28A699ALA 00.0240.0298.547-0.844-0.8440.0000.0000.0000.000
29A700LEU 0-0.025-0.0047.193-0.290-0.2900.0000.0000.0000.000
30A701LEU 00.0160.0102.489-1.517-1.1110.901-0.153-1.153-0.001
31A702SER 0-0.014-0.0194.081-3.625-3.4980.000-0.037-0.0900.000
32A703SER 00.0460.0176.325-0.136-0.1360.0000.0000.0000.000
33A704LEU 0-0.059-0.0112.611-4.664-0.6512.238-1.511-4.7390.010
34A705ASN 00.0250.0171.649-35.172-38.21021.877-9.813-9.026-0.078
35A706GLU -1-0.657-0.7573.058-2.522-2.9780.1100.891-0.5440.001
36A707LEU 0-0.022-0.0042.320-0.9830.7110.749-0.473-1.9700.000
37A708GLY 00.0440.0112.603-1.5240.5070.960-1.058-1.933-0.005
38A709GLU -1-0.757-0.8283.074-0.915-1.2830.1870.771-0.5910.001
39A710ARG 10.7570.8616.4804.2344.2340.0000.0000.0000.000
40A711GLN 0-0.008-0.0342.192-8.446-6.9944.783-2.323-3.912-0.006
41A712LEU 0-0.0260.0085.3161.3531.3530.0000.0000.0000.000
42A713VAL 00.0110.0127.5680.7730.7730.0000.0000.0000.000
43A714HIS 10.8280.9009.2500.5790.5790.0000.0000.0000.000
44A715VAL 0-0.0040.0017.7770.3830.3830.0000.0000.0000.000
45A716VAL 00.001-0.0019.6270.2000.2000.0000.0000.0000.000
46A717LYS 10.7970.89511.8750.6750.6750.0000.0000.0000.000
47A718TRP 00.0000.00711.7300.1390.1390.0000.0000.0000.000
48A719ALA 00.0200.00412.5320.0410.0410.0000.0000.0000.000
49A720LYS 10.8130.89814.5990.2150.2150.0000.0000.0000.000
50A721ALA 00.0030.02317.266-0.038-0.0380.0000.0000.0000.000
51A722LEU 00.0050.02515.8140.0440.0440.0000.0000.0000.000
52A723PRO 0-0.026-0.01019.252-0.085-0.0850.0000.0000.0000.000
53A724GLY 00.0480.03221.6020.0560.0560.0000.0000.0000.000
54A725PHE 00.0310.01914.067-0.031-0.0310.0000.0000.0000.000
55A726ARG 10.7910.88619.488-0.107-0.1070.0000.0000.0000.000
56A727ASN 00.0250.02821.731-0.014-0.0140.0000.0000.0000.000
57A728LEU 00.0220.04017.000-0.010-0.0100.0000.0000.0000.000
58A729HIS 10.8640.94919.310-0.133-0.1330.0000.0000.0000.000
59A730VAL 00.0100.00617.9960.0270.0270.0000.0000.0000.000
60A731ASP -1-0.733-0.83315.964-0.066-0.0660.0000.0000.0000.000
61A732ASP -1-0.681-0.80614.3340.2830.2830.0000.0000.0000.000
62A733GLN 00.0180.02313.724-0.009-0.0090.0000.0000.0000.000
63A734MET 0-0.0240.00011.076-0.003-0.0030.0000.0000.0000.000
64A735ALA 00.0120.0159.893-0.059-0.0590.0000.0000.0000.000
65A736VAL 00.0060.0008.9650.1260.1260.0000.0000.0000.000
66A737ILE 00.0080.0187.8500.2040.2040.0000.0000.0000.000
67A738GLN 00.0340.0205.7940.0810.125-0.001-0.004-0.0390.000
68A739TYR 0-0.003-0.0134.222-0.1100.3230.014-0.105-0.342-0.001
69A740SER 00.013-0.0025.9760.5570.627-0.001-0.001-0.0690.000
70A741TRP 00.0000.0012.509-6.276-3.6886.228-1.839-6.977-0.020
71A742MET 0-0.0170.0112.669-5.341-0.8985.243-2.198-7.4880.024
72A743GLY 00.0400.0123.9182.0052.2920.004-0.048-0.2420.000
73A744LEU 0-0.028-0.0166.0460.8260.8260.0000.0000.0000.000
74A745MET 0-0.0590.0142.127-4.915-1.8546.014-2.014-7.0600.016
75A746VAL 00.0160.0072.6901.9655.1602.131-1.829-3.4980.011
76A747PHE 00.010-0.0103.249-0.079-0.3180.1170.483-0.3610.002
77A748ALA 00.0020.0005.233-0.792-0.773-0.001-0.007-0.0110.000
78A749MET 0-0.0230.0182.501-5.843-3.6683.206-1.573-3.8080.016
79A750GLY 00.0570.0304.472-2.846-2.6640.003-0.051-0.1340.000
80A751TRP 00.0350.0157.345-0.998-0.9980.0000.0000.0000.000
81A752ARG 10.8200.9152.421-16.624-16.5671.899-0.624-1.3320.010
82A753SER 0-0.010-0.0197.029-1.003-1.0030.0000.0000.0000.000
83A754PHE 0-0.0670.0119.733-0.661-0.6610.0000.0000.0000.000
84A755THR 00.029-0.00311.319-0.388-0.3880.0000.0000.0000.000
85A756ASN 0-0.0390.0269.933-0.741-0.7410.0000.0000.0000.000
86A757VAL 0-0.0030.01511.934-0.317-0.3170.0000.0000.0000.000
87A758ASN 00.0410.04714.6690.0260.0260.0000.0000.0000.000
88A759SER 00.026-0.00911.916-0.021-0.0210.0000.0000.0000.000
89A760ARG 10.7760.89912.846-0.912-0.9120.0000.0000.0000.000
90A761MET 0-0.032-0.01111.561-0.320-0.3200.0000.0000.0000.000
91A762LEU 0-0.0010.0085.7320.2730.2730.0000.0000.0000.000
92A763TYR 00.0370.0037.534-0.874-0.8740.0000.0000.0000.000
93A764PHE 00.0130.0032.732-2.1561.6982.688-1.500-5.0420.013
94A765ALA 00.0530.0324.2631.0601.3840.003-0.050-0.2770.000
95A766PRO 00.0430.0277.118-0.171-0.1710.0000.0000.0000.000
96A767ASP -1-0.756-0.8409.204-1.354-1.3540.0000.0000.0000.000
97A768LEU 0-0.013-0.0075.352-0.567-0.5670.0000.0000.0000.000
98A769VAL 00.0150.0128.1420.7030.7030.0000.0000.0000.000
99A770PHE 00.018-0.0017.240-0.424-0.4240.0000.0000.0000.000
100A771ASN 00.0300.02010.2800.3430.3430.0000.0000.0000.000
101A772GLU -1-0.675-0.77412.6641.0431.0430.0000.0000.0000.000
102A773TYR 0-0.044-0.02714.692-0.073-0.0730.0000.0000.0000.000
103A774ARG 10.7790.88210.5080.1550.1550.0000.0000.0000.000
104A775MET 0-0.026-0.0019.453-0.240-0.2400.0000.0000.0000.000
105A776HIS 10.8270.93710.3690.1020.1020.0000.0000.0000.000
106A777LYS 10.7920.91311.6630.8060.8060.0000.0000.0000.000
107A778SER 00.0420.0035.938-0.381-0.3810.0000.0000.0000.000
108A779ARG 10.8010.8796.7851.4271.4270.0000.0000.0000.000
109A780MET 00.0210.0582.484-3.462-2.2031.639-0.733-2.1650.011
110A781TYR 00.013-0.0057.6930.9120.9120.0000.0000.0000.000
111A782SER 0-0.0030.00710.7780.2910.2910.0000.0000.0000.000
112A783GLN 00.0310.0046.2120.1640.1640.0000.0000.0000.000
113A784CYS 0-0.030-0.0206.7700.9140.9140.0000.0000.0000.000
114A785VAL 00.0420.0297.7080.2460.2460.0000.0000.0000.000
115A786ARG 10.8070.8859.115-1.930-1.9300.0000.0000.0000.000
116A787MET 0-0.0090.0033.359-0.7310.8100.833-0.854-1.5190.009
117A788ARG 10.8440.9317.433-1.637-1.6370.0000.0000.0000.000
118A789HIS 10.7750.8839.942-2.177-2.1770.0000.0000.0000.000
119A790LEU 00.0140.0027.295-0.163-0.1630.0000.0000.0000.000
120A791SER 00.013-0.0239.095-0.005-0.0050.0000.0000.0000.000
121A792GLN 00.0230.02210.656-0.468-0.4680.0000.0000.0000.000
122A793GLU -1-0.726-0.80713.7471.4281.4280.0000.0000.0000.000
123A794PHE 00.0140.0059.380-0.282-0.2820.0000.0000.0000.000
124A795GLY 00.0310.03714.779-0.192-0.1920.0000.0000.0000.000
125A796TRP 00.0350.01216.367-0.109-0.1090.0000.0000.0000.000
126A797LEU 0-0.036-0.00717.136-0.170-0.1700.0000.0000.0000.000
127A798GLN 00.0050.03620.037-0.094-0.0940.0000.0000.0000.000
128A799ILE 0-0.0420.01815.702-0.069-0.0690.0000.0000.0000.000
129A800THR 00.0730.02618.0780.0390.0390.0000.0000.0000.000
130A801PRO 00.0390.00816.0720.1540.1540.0000.0000.0000.000
131A802GLN 00.0100.00816.6570.0940.0940.0000.0000.0000.000
132A803GLU -1-0.713-0.79718.5571.3171.3170.0000.0000.0000.000
133A804PHE 00.0010.0089.1670.0450.0450.0000.0000.0000.000
134A805LEU 00.0110.01013.6960.1650.1650.0000.0000.0000.000
135A806CYS 00.0280.02515.115-0.065-0.0650.0000.0000.0000.000
136A807MET 0-0.055-0.00814.175-0.043-0.0430.0000.0000.0000.000
137A808LYS 10.8100.8918.791-2.695-2.6950.0000.0000.0000.000
138A809ALA 00.0030.00412.475-0.056-0.0560.0000.0000.0000.000
139A810LEU 00.007-0.00815.247-0.111-0.1110.0000.0000.0000.000
140A811LEU 0-0.0040.0229.025-0.070-0.0700.0000.0000.0000.000
141A812LEU 00.0070.03110.926-0.026-0.0260.0000.0000.0000.000
142A813PHE 00.0140.00512.655-0.168-0.1680.0000.0000.0000.000
143A814SER 0-0.020-0.00113.526-0.077-0.0770.0000.0000.0000.000
144A815ILE 0-0.0140.0018.0040.0940.0940.0000.0000.0000.000
145A816ILE 00.0020.02012.075-0.101-0.1010.0000.0000.0000.000
146A817PRO 00.0130.01113.1510.0580.0580.0000.0000.0000.000
147A818VAL 00.0140.03114.707-0.021-0.0210.0000.0000.0000.000
148A819ASP -1-0.707-0.78917.5930.2410.2410.0000.0000.0000.000
149A820GLY 00.0080.04418.123-0.044-0.0440.0000.0000.0000.000
150A821LEU 0-0.0240.00414.371-0.034-0.0340.0000.0000.0000.000
151A822LYS 10.8210.90918.157-0.076-0.0760.0000.0000.0000.000
152A823ASN 0-0.073-0.01520.311-0.052-0.0520.0000.0000.0000.000
153A824GLN 00.0180.00818.4780.0170.0170.0000.0000.0000.000
154A825LYS 10.8330.92421.594-0.233-0.2330.0000.0000.0000.000
155A826PHE 00.005-0.00422.7420.0250.0250.0000.0000.0000.000
156A827PHE 00.0120.01815.2670.0310.0310.0000.0000.0000.000
157A828ASP -1-0.713-0.80720.4450.6120.6120.0000.0000.0000.000
158A829GLU -1-0.707-0.77322.5630.4710.4710.0000.0000.0000.000
159A830LEU 0-0.0120.01819.1170.0270.0270.0000.0000.0000.000
160A831ARG 10.8140.88317.602-1.034-1.0340.0000.0000.0000.000
161A832MET 00.0070.03620.9800.0430.0430.0000.0000.0000.000
162A833ASN 00.0090.00024.646-0.003-0.0030.0000.0000.0000.000
163A834TYR 00.032-0.02019.5740.0520.0520.0000.0000.0000.000
164A835ILE 0-0.0070.00321.5610.0690.0690.0000.0000.0000.000
165A836LYS 10.7490.89122.885-0.689-0.6890.0000.0000.0000.000
166A837GLU -1-0.680-0.79022.8340.6650.6650.0000.0000.0000.000
167A838LEU 00.0580.02518.8900.0190.0190.0000.0000.0000.000
168A839ASP -1-0.746-0.84022.4590.7920.7920.0000.0000.0000.000
169A840ARG 10.8080.91225.898-0.627-0.6270.0000.0000.0000.000
170A841ILE 00.0040.01120.889-0.029-0.0290.0000.0000.0000.000
171A842ILE 0-0.0070.01422.301-0.008-0.0080.0000.0000.0000.000
172A843ALA 00.0520.00725.600-0.028-0.0280.0000.0000.0000.000
173A844CYS 0-0.080-0.01127.164-0.068-0.0680.0000.0000.0000.000
174A845LYS 10.8110.92328.616-0.593-0.5930.0000.0000.0000.000
175A846ARG 10.7980.87425.335-0.885-0.8850.0000.0000.0000.000
176A847LYS 10.8420.94432.003-0.410-0.4100.0000.0000.0000.000
177A848ASN 0-0.0100.00834.255-0.027-0.0270.0000.0000.0000.000
178A849PRO 00.0550.02133.0170.0400.0400.0000.0000.0000.000
179A850THR 0-0.0120.00232.0240.0350.0350.0000.0000.0000.000
180A851SER 0-0.0150.01630.5800.0510.0510.0000.0000.0000.000
181A852CYS 00.0040.01828.2680.0620.0620.0000.0000.0000.000
182A853SER 00.0380.02227.1750.0530.0530.0000.0000.0000.000
183A854ARG 10.7660.89626.393-0.702-0.7020.0000.0000.0000.000
184A855ARG 10.7900.88321.352-1.158-1.1580.0000.0000.0000.000
185A856PHE 00.0520.02122.6100.1010.1010.0000.0000.0000.000
186A857TYR 0-0.0240.00822.2610.0840.0840.0000.0000.0000.000
187A858GLN 00.0090.00820.9020.0930.0930.0000.0000.0000.000
188A859LEU 00.0430.00717.9890.1430.1430.0000.0000.0000.000
189A860THR 00.0200.00117.1700.1380.1380.0000.0000.0000.000
190A861LYS 10.7870.90417.750-1.006-1.0060.0000.0000.0000.000
191A862LEU 0-0.0060.00713.6080.0830.0830.0000.0000.0000.000
192A863LEU 00.0220.02713.0230.2890.2890.0000.0000.0000.000
193A864ASP -1-0.705-0.82112.9981.5511.5510.0000.0000.0000.000
194A865SER 0-0.070-0.02112.6100.1240.1240.0000.0000.0000.000
195A866VAL 00.0440.0177.3660.1890.1890.0000.0000.0000.000
196A867GLN 00.0250.0248.7850.5110.5110.0000.0000.0000.000
197A868PRO 0-0.014-0.00810.7450.1200.1200.0000.0000.0000.000
198A869ILE 0-0.022-0.0015.695-0.065-0.0650.0000.0000.0000.000
199A870ALA 00.0490.0136.3430.3640.3640.0000.0000.0000.000
200A871ARG 10.7790.9066.578-1.327-1.3270.0000.0000.0000.000
201A872GLU -1-0.711-0.8127.8871.1891.1890.0000.0000.0000.000
202A873LEU 00.0270.0122.847-2.752-0.9880.229-0.533-1.4610.004
203A874HIS 0-0.0020.0042.451-6.208-2.9062.205-1.580-3.9270.013
204A875GLN 00.0290.0214.031-1.392-1.1750.000-0.014-0.2020.000
205A876PHE 0-0.0030.0012.928-0.899-0.1950.094-0.122-0.6760.000
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