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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: Z21GN

Calculation Name: 3B5R-A-MD59-10100ps

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 -12802763.573139
FMO2-HF: Nuclear repulsion 12562665.607722
FMO2-HF: Total energy -240097.965417
FMO2-MP2: Total energy -240737.475465


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.
-128.454-87.68487.786-38.171-90.389-0.028


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.
-128.454-87.68487.786-38.171-90.3890.028
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 : 0.026 / q_NPA : -0.027
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 00.0570.00126.887-0.008-0.0080.0000.0000.0000.000
2A673PHE 0-0.043-0.01920.6050.0490.0490.0000.0000.0000.000
3A674LEU 0-0.001-0.01020.4270.0680.0680.0000.0000.0000.000
4A675ASN 00.0290.04221.3150.1170.1170.0000.0000.0000.000
5A676VAL 00.0070.01620.9820.0120.0120.0000.0000.0000.000
6A677LEU 0-0.006-0.00417.4300.0330.0330.0000.0000.0000.000
7A678GLU -1-0.680-0.74816.7691.1271.1270.0000.0000.0000.000
8A679ALA 00.0100.02517.5510.0430.0430.0000.0000.0000.000
9A680ILE 0-0.0100.00216.019-0.047-0.0470.0000.0000.0000.000
10A681GLU -1-0.713-0.78410.5972.7332.7330.0000.0000.0000.000
11A682PRO 00.0200.0169.828-0.158-0.1580.0000.0000.0000.000
12A683GLY 0-0.0190.00711.3140.3770.3770.0000.0000.0000.000
13A684VAL 0-0.026-0.0079.7750.3670.3670.0000.0000.0000.000
14A685VAL 0-0.0100.0106.657-0.570-0.5700.0000.0000.0000.000
15A686CYS 0-0.068-0.0217.0810.7210.7210.0000.0000.0000.000
16A687ALA 00.0250.0086.501-0.691-0.6910.0000.0000.0000.000
17A688GLY 00.0110.0217.717-0.548-0.5480.0000.0000.0000.000
18A689HIS 10.8150.9119.4512.2112.2110.0000.0000.0000.000
19A690ASP -1-0.723-0.81711.427-0.606-0.6060.0000.0000.0000.000
20A691ASN 0-0.044-0.04512.499-0.074-0.0740.0000.0000.0000.000
21A692ASN 00.0410.04216.1020.2610.2610.0000.0000.0000.000
22A693GLN 00.0100.04816.1770.1020.1020.0000.0000.0000.000
23A694PRO 00.0410.03816.7520.0100.0100.0000.0000.0000.000
24A695ASP -1-0.758-0.81512.774-0.833-0.8330.0000.0000.0000.000
25A696SER 00.0110.00812.2780.0600.0600.0000.0000.0000.000
26A697PHE 00.007-0.0087.218-0.320-0.3200.0000.0000.0000.000
27A698ALA 00.0160.0087.948-0.761-0.7610.0000.0000.0000.000
28A699ALA 00.0450.0318.392-0.912-0.9120.0000.0000.0000.000
29A700LEU 0-0.043-0.0137.090-0.182-0.1820.0000.0000.0000.000
30A701LEU 00.0060.0042.410-1.580-1.2791.142-0.173-1.269-0.001
31A702SER 0-0.007-0.0214.043-3.999-3.8400.001-0.053-0.1070.000
32A703SER 00.0220.0106.281-0.049-0.0490.0000.0000.0000.000
33A704LEU 0-0.049-0.0062.475-5.082-0.7533.116-1.844-5.6010.011
34A705ASN 00.0260.0241.595-35.559-41.35826.598-11.607-9.193-0.081
35A706GLU -1-0.669-0.7792.991-2.121-2.9670.1361.291-0.5820.000
36A707LEU 0-0.021-0.0012.279-1.0650.6960.866-0.523-2.1040.000
37A708GLY 00.0420.0022.438-1.7280.2571.804-1.347-2.443-0.006
38A709GLU -1-0.740-0.8202.916-0.292-1.4980.3171.600-0.7120.001
39A710ARG 10.8210.8776.2934.2174.2170.0000.0000.0000.000
40A711GLN 0-0.022-0.0322.126-7.708-7.1476.705-2.751-4.515-0.009
41A712LEU 0-0.0110.0145.4051.4641.4640.0000.0000.0000.000
42A713VAL 0-0.0050.0027.4680.8050.8050.0000.0000.0000.000
43A714HIS 10.8080.8949.1620.6760.6760.0000.0000.0000.000
44A715VAL 0-0.0020.0057.7070.4390.4390.0000.0000.0000.000
45A716VAL 00.0090.0009.6720.2300.2300.0000.0000.0000.000
46A717LYS 10.8360.91611.8820.6650.6650.0000.0000.0000.000
47A718TRP 0-0.028-0.00412.1290.1000.1000.0000.0000.0000.000
48A719ALA 00.0290.00912.6810.0430.0430.0000.0000.0000.000
49A720LYS 10.8190.89314.7010.2660.2660.0000.0000.0000.000
50A721ALA 0-0.0100.02717.274-0.030-0.0300.0000.0000.0000.000
51A722LEU 00.0160.02915.9460.0420.0420.0000.0000.0000.000
52A723PRO 00.0120.00519.395-0.085-0.0850.0000.0000.0000.000
53A724GLY 00.0670.05521.9230.0560.0560.0000.0000.0000.000
54A725PHE 00.0320.02014.033-0.030-0.0300.0000.0000.0000.000
55A726ARG 10.7940.87019.548-0.076-0.0760.0000.0000.0000.000
56A727ASN 00.0080.01621.581-0.011-0.0110.0000.0000.0000.000
57A728LEU 00.0020.02416.940-0.008-0.0080.0000.0000.0000.000
58A729HIS 10.8530.95019.569-0.090-0.0900.0000.0000.0000.000
59A730VAL 00.0190.01418.1060.0190.0190.0000.0000.0000.000
60A731ASP -1-0.700-0.84015.878-0.111-0.1110.0000.0000.0000.000
61A732ASP -1-0.701-0.80314.4040.2510.2510.0000.0000.0000.000
62A733GLN 00.0210.03413.695-0.005-0.0050.0000.0000.0000.000
63A734MET 00.0050.02011.038-0.025-0.0250.0000.0000.0000.000
64A735ALA 00.0180.0179.839-0.060-0.0600.0000.0000.0000.000
65A736VAL 0-0.001-0.0039.0490.1450.1450.0000.0000.0000.000
66A737ILE 0-0.0090.0097.9160.2120.2120.0000.0000.0000.000
67A738GLN 00.013-0.0075.7970.1320.176-0.001-0.004-0.0390.000
68A739TYR 0-0.002-0.0204.272-0.0020.3970.011-0.093-0.3170.000
69A740SER 00.0190.0036.1080.5690.634-0.0010.000-0.0640.000
70A741TRP 00.0060.0082.546-6.534-3.4555.094-1.769-6.404-0.020
71A742MET 0-0.0180.0132.754-4.662-0.3803.943-1.763-6.4620.019
72A743GLY 00.0430.0114.1621.6511.8930.002-0.035-0.2100.000
73A744LEU 0-0.044-0.0256.2120.7380.7380.0000.0000.0000.000
74A745MET 0-0.086-0.0022.165-4.692-1.2074.498-1.721-6.2610.013
75A746VAL 00.0210.0082.7262.5065.4871.493-1.514-2.9600.008
76A747PHE 0-0.012-0.0183.334-0.049-0.1520.0680.324-0.2900.002
77A748ALA 00.0200.0045.460-0.652-0.6520.0000.0000.0000.000
78A749MET 0-0.0250.0222.565-5.834-3.5303.003-1.553-3.7540.017
79A750GLY 00.0610.0324.488-2.775-2.5940.002-0.044-0.1390.000
80A751TRP 00.0220.0117.444-1.023-1.0230.0000.0000.0000.000
81A752ARG 10.8080.9032.210-18.885-20.2553.989-0.959-1.6600.014
82A753SER 0-0.011-0.0196.947-1.041-1.0410.0000.0000.0000.000
83A754PHE 0-0.0240.0149.623-0.738-0.7380.0000.0000.0000.000
84A755THR 00.007-0.00911.411-0.436-0.4360.0000.0000.0000.000
85A756ASN 00.0000.0259.806-0.794-0.7940.0000.0000.0000.000
86A757VAL 00.0360.03511.674-0.309-0.3090.0000.0000.0000.000
87A758ASN 00.0530.05314.4300.0070.0070.0000.0000.0000.000
88A759SER 00.011-0.01311.8890.0020.0020.0000.0000.0000.000
89A760ARG 10.7870.91012.953-1.090-1.0900.0000.0000.0000.000
90A761MET 0-0.0350.00211.464-0.294-0.2940.0000.0000.0000.000
91A762LEU 0-0.017-0.0015.6930.2790.2790.0000.0000.0000.000
92A763TYR 00.016-0.0137.177-0.835-0.8350.0000.0000.0000.000
93A764PHE 00.0140.0052.699-1.7582.1513.465-1.853-5.5210.017
94A765ALA 00.0440.0323.9741.3101.7800.015-0.103-0.3820.000
95A766PRO 00.0210.0216.810-0.191-0.1910.0000.0000.0000.000
96A767ASP -1-0.703-0.8139.355-1.051-1.0510.0000.0000.0000.000
97A768LEU 0-0.0030.0015.309-0.691-0.6910.0000.0000.0000.000
98A769VAL 00.0140.0157.9081.0051.0050.0000.0000.0000.000
99A770PHE 00.011-0.0077.182-0.447-0.4470.0000.0000.0000.000
100A771ASN 00.0730.03710.1100.3580.3580.0000.0000.0000.000
101A772GLU -1-0.671-0.77012.5571.2541.2540.0000.0000.0000.000
102A773TYR 00.0020.00414.595-0.097-0.0970.0000.0000.0000.000
103A774ARG 10.7780.87810.593-0.104-0.1040.0000.0000.0000.000
104A775MET 0-0.040-0.0039.345-0.203-0.2030.0000.0000.0000.000
105A776HIS 10.7990.90810.6610.0440.0440.0000.0000.0000.000
106A777LYS 10.8330.93011.6370.6770.6770.0000.0000.0000.000
107A778SER 00.0550.0135.962-0.495-0.4950.0000.0000.0000.000
108A779ARG 10.8280.8996.8031.4031.4030.0000.0000.0000.000
109A780MET 0-0.0150.0412.395-3.626-2.5041.822-0.760-2.1840.013
110A781TYR 00.0110.0057.6960.9340.9340.0000.0000.0000.000
111A782SER 0-0.084-0.05110.7070.2480.2480.0000.0000.0000.000
112A783GLN 00.0280.0026.0840.1610.1610.0000.0000.0000.000
113A784CYS 0-0.016-0.0086.7430.9380.9380.0000.0000.0000.000
114A785VAL 00.0350.0207.6820.2390.2390.0000.0000.0000.000
115A786ARG 10.7660.8609.117-1.998-1.9980.0000.0000.0000.000
116A787MET 00.0030.0093.060-1.1830.5460.570-0.859-1.4400.009
117A788ARG 10.8920.9477.557-1.828-1.8280.0000.0000.0000.000
118A789HIS 10.7860.89610.044-2.269-2.2690.0000.0000.0000.000
119A790LEU 00.002-0.0037.436-0.199-0.1990.0000.0000.0000.000
120A791SER 00.019-0.0199.2110.0250.0250.0000.0000.0000.000
121A792GLN 00.0010.02210.799-0.462-0.4620.0000.0000.0000.000
122A793GLU -1-0.688-0.78213.8931.4691.4690.0000.0000.0000.000
123A794PHE 00.0100.0059.634-0.276-0.2760.0000.0000.0000.000
124A795GLY 00.0320.03115.097-0.185-0.1850.0000.0000.0000.000
125A796TRP 0-0.023-0.01916.840-0.134-0.1340.0000.0000.0000.000
126A797LEU 0-0.047-0.00417.342-0.174-0.1740.0000.0000.0000.000
127A798GLN 00.0100.02120.108-0.103-0.1030.0000.0000.0000.000
128A799ILE 0-0.0360.01115.772-0.071-0.0710.0000.0000.0000.000
129A800THR 00.0430.01417.9240.0630.0630.0000.0000.0000.000
130A801PRO 00.0360.00516.1120.1440.1440.0000.0000.0000.000
131A802GLN 00.0310.03716.7790.0930.0930.0000.0000.0000.000
132A803GLU -1-0.729-0.80618.6551.3221.3220.0000.0000.0000.000
133A804PHE 0-0.0070.0039.2400.0420.0420.0000.0000.0000.000
134A805LEU 00.0100.01113.7660.1530.1530.0000.0000.0000.000
135A806CYS 00.0030.02815.247-0.049-0.0490.0000.0000.0000.000
136A807MET 0-0.024-0.00214.148-0.031-0.0310.0000.0000.0000.000
137A808LYS 10.8170.8778.876-2.726-2.7260.0000.0000.0000.000
138A809ALA 00.0110.00812.517-0.074-0.0740.0000.0000.0000.000
139A810LEU 00.007-0.00915.373-0.121-0.1210.0000.0000.0000.000
140A811LEU 0-0.0130.0149.220-0.072-0.0720.0000.0000.0000.000
141A812LEU 00.0000.03011.042-0.033-0.0330.0000.0000.0000.000
142A813PHE 00.0140.00812.814-0.158-0.1580.0000.0000.0000.000
143A814SER 0-0.0240.00013.559-0.085-0.0850.0000.0000.0000.000
144A815ILE 0-0.023-0.0028.0850.0930.0930.0000.0000.0000.000
145A816ILE 00.0030.02412.192-0.105-0.1050.0000.0000.0000.000
146A817PRO 00.0250.00713.2190.0600.0600.0000.0000.0000.000
147A818VAL 00.0380.03814.796-0.018-0.0180.0000.0000.0000.000
148A819ASP -1-0.686-0.76317.7200.2100.2100.0000.0000.0000.000
149A820GLY 00.0350.05818.193-0.044-0.0440.0000.0000.0000.000
150A821LEU 0-0.037-0.01514.488-0.036-0.0360.0000.0000.0000.000
151A822LYS 10.7750.89218.281-0.039-0.0390.0000.0000.0000.000
152A823ASN 0-0.0230.00420.422-0.053-0.0530.0000.0000.0000.000
153A824GLN 00.0450.02818.5970.0200.0200.0000.0000.0000.000
154A825LYS 10.8310.92221.721-0.215-0.2150.0000.0000.0000.000
155A826PHE 00.0140.00722.9880.0300.0300.0000.0000.0000.000
156A827PHE 00.0170.01415.4700.0300.0300.0000.0000.0000.000
157A828ASP -1-0.700-0.79920.6800.5920.5920.0000.0000.0000.000
158A829GLU -1-0.738-0.78822.6940.4420.4420.0000.0000.0000.000
159A830LEU 0-0.0070.01719.3810.0340.0340.0000.0000.0000.000
160A831ARG 10.8270.88717.636-0.993-0.9930.0000.0000.0000.000
161A832MET 0-0.047-0.00121.0340.0550.0550.0000.0000.0000.000
162A833ASN 0-0.003-0.00424.709-0.003-0.0030.0000.0000.0000.000
163A834TYR 00.059-0.00519.5820.0560.0560.0000.0000.0000.000
164A835ILE 0-0.0020.00421.6090.0700.0700.0000.0000.0000.000
165A836LYS 10.7340.86322.998-0.690-0.6900.0000.0000.0000.000
166A837GLU -1-0.665-0.77622.9450.6620.6620.0000.0000.0000.000
167A838LEU 00.022-0.00119.0230.0230.0230.0000.0000.0000.000
168A839ASP -1-0.741-0.82722.6730.7830.7830.0000.0000.0000.000
169A840ARG 10.7280.87826.097-0.619-0.6190.0000.0000.0000.000
170A841ILE 00.0210.02321.148-0.025-0.0250.0000.0000.0000.000
171A842ILE 0-0.0260.01322.6260.0080.0080.0000.0000.0000.000
172A843ALA 00.0440.01225.861-0.023-0.0230.0000.0000.0000.000
173A844CYS 0-0.0420.04427.374-0.064-0.0640.0000.0000.0000.000
174A845LYS 10.8310.92328.741-0.589-0.5890.0000.0000.0000.000
175A846ARG 10.7750.89125.476-0.896-0.8960.0000.0000.0000.000
176A847LYS 10.8360.94432.131-0.420-0.4200.0000.0000.0000.000
177A848ASN 0-0.027-0.00734.455-0.021-0.0210.0000.0000.0000.000
178A849PRO 00.0180.00733.2410.0410.0410.0000.0000.0000.000
179A850THR 0-0.022-0.00432.2580.0320.0320.0000.0000.0000.000
180A851SER 0-0.0070.01230.4980.0450.0450.0000.0000.0000.000
181A852CYS 0-0.0080.00528.3980.0620.0620.0000.0000.0000.000
182A853SER 00.0070.01327.3190.0500.0500.0000.0000.0000.000
183A854ARG 10.8320.90826.435-0.709-0.7090.0000.0000.0000.000
184A855ARG 10.7930.88921.532-1.176-1.1760.0000.0000.0000.000
185A856PHE 00.0370.02422.7260.1020.1020.0000.0000.0000.000
186A857TYR 0-0.0360.00322.3960.0790.0790.0000.0000.0000.000
187A858GLN 00.0390.02520.9170.0680.0680.0000.0000.0000.000
188A859LEU 00.0560.02518.1520.1490.1490.0000.0000.0000.000
189A860THR 00.022-0.00117.2480.1360.1360.0000.0000.0000.000
190A861LYS 10.7910.90317.859-1.012-1.0120.0000.0000.0000.000
191A862LEU 00.0450.02913.6350.0870.0870.0000.0000.0000.000
192A863LEU 00.0180.02413.1310.2860.2860.0000.0000.0000.000
193A864ASP -1-0.724-0.83413.0411.5321.5320.0000.0000.0000.000
194A865SER 0-0.096-0.03712.6750.0960.0960.0000.0000.0000.000
195A866VAL 00.0510.0287.4140.1690.1690.0000.0000.0000.000
196A867GLN 00.0360.0398.9510.4400.4400.0000.0000.0000.000
197A868PRO 0-0.0010.00110.9240.1100.1100.0000.0000.0000.000
198A869ILE 00.0130.0225.888-0.143-0.1430.0000.0000.0000.000
199A870ALA 00.0500.0146.5150.2380.2380.0000.0000.0000.000
200A871ARG 10.7630.8916.573-1.305-1.3050.0000.0000.0000.000
201A872GLU -1-0.719-0.8077.8811.1941.1940.0000.0000.0000.000
202A873LEU 00.0270.0162.996-2.563-0.8830.134-0.479-1.3360.003
203A874HIS 0-0.0010.0062.457-6.284-2.9261.982-1.586-3.7540.014
204A875GLN 00.0510.0354.022-1.556-1.3450.000-0.016-0.1950.000
205A876PHE 0-0.037-0.0132.842-0.886-0.1870.103-0.117-0.6850.000
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