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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: MMJ4Z

Calculation Name: 3B67-A-MD59-10500ps

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 -12819562.266839
FMO2-HF: Nuclear repulsion 12579415.847336
FMO2-HF: Total energy -240146.419503
FMO2-MP2: Total energy -240786.677004


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.
-134.352-76.65376.590-42.536-91.759-0.082


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.
-134.352-76.65376.59-42.536-91.7590.082
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 : 0.081 / q_NPA : -0.014
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 00.025-0.00326.430-0.006-0.0060.0000.0000.0000.000
2A673PHE 0-0.038-0.02419.9180.0800.0800.0000.0000.0000.000
3A674LEU 0-0.022-0.02020.1920.0990.0990.0000.0000.0000.000
4A675ASN 00.0390.02420.9330.1510.1510.0000.0000.0000.000
5A676VAL 00.0090.02020.4710.0280.0280.0000.0000.0000.000
6A677LEU 0-0.004-0.00316.5610.0780.0780.0000.0000.0000.000
7A678GLU -1-0.667-0.77716.5411.4371.4370.0000.0000.0000.000
8A679ALA 00.0150.02417.8050.0790.0790.0000.0000.0000.000
9A680ILE 0-0.0140.00315.598-0.013-0.0130.0000.0000.0000.000
10A681GLU -1-0.708-0.78210.8273.6943.6940.0000.0000.0000.000
11A682PRO 00.0140.0209.812-0.308-0.3080.0000.0000.0000.000
12A683GLY 00.0220.03411.5660.3450.3450.0000.0000.0000.000
13A684VAL 0-0.022-0.0099.8380.5610.5610.0000.0000.0000.000
14A685VAL 0-0.031-0.0046.831-0.585-0.5850.0000.0000.0000.000
15A686CYS 0-0.022-0.0047.2141.0921.0920.0000.0000.0000.000
16A687ALA 0-0.019-0.0196.410-0.557-0.5570.0000.0000.0000.000
17A688GLY 00.0040.0107.698-0.717-0.7170.0000.0000.0000.000
18A689HIS 10.8100.9049.3631.3901.3900.0000.0000.0000.000
19A690ASP -1-0.708-0.81311.356-0.274-0.2740.0000.0000.0000.000
20A691ASN 0-0.007-0.01812.339-0.131-0.1310.0000.0000.0000.000
21A692ASN 00.0170.03415.8360.2100.2100.0000.0000.0000.000
22A693GLN 00.0110.05216.8860.0910.0910.0000.0000.0000.000
23A694PRO 00.0240.02317.238-0.008-0.0080.0000.0000.0000.000
24A695ASP -1-0.772-0.83113.089-0.664-0.6640.0000.0000.0000.000
25A696SER 00.0560.01612.8070.1060.1060.0000.0000.0000.000
26A697PHE 00.0310.0136.970-0.344-0.3440.0000.0000.0000.000
27A698ALA 00.0190.0088.277-0.733-0.7330.0000.0000.0000.000
28A699ALA 0-0.0090.0038.868-0.676-0.6760.0000.0000.0000.000
29A700LEU 0-0.052-0.0197.780-0.006-0.0060.0000.0000.0000.000
30A701LEU 0-0.004-0.0082.621-1.328-0.8090.601-0.148-0.9720.000
31A702SER 0-0.0020.0073.941-3.739-3.5680.000-0.051-0.1210.000
32A703SER 00.0380.0176.208-0.074-0.0740.0000.0000.0000.000
33A704LEU 0-0.0090.0062.467-4.211-0.4232.655-1.357-5.0870.013
34A705ASN 00.0090.0081.609-35.717-40.02123.991-10.852-8.836-0.082
35A706GLU -1-0.697-0.7743.104-1.033-1.2040.1020.599-0.5300.001
36A707LEU 0-0.018-0.0022.373-1.8200.1730.900-0.478-2.4150.002
37A708GLY 00.0170.0022.996-0.3091.6180.198-0.797-1.329-0.002
38A709GLU -1-0.728-0.8373.510-1.817-1.3900.0400.013-0.4790.000
39A710ARG 10.8020.9016.7782.5292.5290.0000.0000.0000.000
40A711GLN 00.0500.0152.063-0.596-0.0044.435-1.817-3.2100.011
41A712LEU 0-0.0030.0176.0400.9390.9390.0000.0000.0000.000
42A713VAL 00.0160.0217.5680.4320.4320.0000.0000.0000.000
43A714HIS 10.8150.8939.492-0.903-0.9030.0000.0000.0000.000
44A715VAL 00.0060.0086.2170.1680.1680.0000.0000.0000.000
45A716VAL 0-0.004-0.0049.562-0.012-0.0120.0000.0000.0000.000
46A717LYS 10.7920.88911.944-0.265-0.2650.0000.0000.0000.000
47A718TRP 0-0.008-0.00510.7330.0530.0530.0000.0000.0000.000
48A719ALA 00.0260.01011.958-0.092-0.0920.0000.0000.0000.000
49A720LYS 10.8260.88813.983-0.222-0.2220.0000.0000.0000.000
50A721ALA 0-0.0420.00016.948-0.118-0.1180.0000.0000.0000.000
51A722LEU 00.0220.03014.8920.0080.0080.0000.0000.0000.000
52A723PRO 00.0190.01218.467-0.122-0.1220.0000.0000.0000.000
53A724GLY 00.0360.03021.1720.0430.0430.0000.0000.0000.000
54A725PHE 00.0230.01713.838-0.061-0.0610.0000.0000.0000.000
55A726ARG 10.8030.89419.156-0.441-0.4410.0000.0000.0000.000
56A727ASN 00.0320.02821.361-0.025-0.0250.0000.0000.0000.000
57A728LEU 00.0060.03016.222-0.036-0.0360.0000.0000.0000.000
58A729HIS 10.8680.95619.891-0.085-0.0850.0000.0000.0000.000
59A730VAL 00.0020.00818.5630.0280.0280.0000.0000.0000.000
60A731ASP -1-0.687-0.81816.633-0.100-0.1000.0000.0000.0000.000
61A732ASP -1-0.750-0.83015.1430.1660.1660.0000.0000.0000.000
62A733GLN 0-0.002-0.00214.1250.1040.1040.0000.0000.0000.000
63A734MET 00.0050.00610.7770.1630.1630.0000.0000.0000.000
64A735ALA 00.0060.01210.362-0.027-0.0270.0000.0000.0000.000
65A736VAL 0-0.016-0.0059.6650.0890.0890.0000.0000.0000.000
66A737ILE 00.0080.0167.9420.2730.2730.0000.0000.0000.000
67A738GLN 0-0.0060.0005.9280.3470.3470.0000.0000.0000.000
68A739TYR 0-0.003-0.0194.8610.1560.217-0.001-0.002-0.0580.000
69A740SER 0-0.025-0.0136.2200.2900.2900.0000.0000.0000.000
70A741TRP 00.0000.0032.860-13.021-5.2257.315-3.357-11.754-0.005
71A742MET 0-0.0050.0132.499-5.6840.5915.598-3.542-8.3320.019
72A743GLY 00.0280.0043.4251.4711.8260.0930.082-0.5310.003
73A744LEU 0-0.034-0.0176.1180.6110.6110.0000.0000.0000.000
74A745MET 0-0.050-0.0042.433-4.699-0.0625.854-2.696-7.7960.026
75A746VAL 00.0250.0092.8530.4013.7211.415-1.448-3.2880.006
76A747PHE 00.002-0.0083.566-0.955-0.7530.0340.007-0.2430.001
77A748ALA 00.0080.0004.718-1.040-0.992-0.001-0.008-0.0390.000
78A749MET 0-0.0360.0142.680-6.727-2.7101.831-1.890-3.9570.017
79A750GLY 00.0650.0324.841-2.344-2.1920.000-0.014-0.1370.000
80A751TRP 00.0280.0017.127-0.977-0.9770.0000.0000.0000.000
81A752ARG 10.7900.9002.730-19.141-17.0360.595-1.039-1.6600.011
82A753SER 00.019-0.0096.950-0.905-0.9050.0000.0000.0000.000
83A754PHE 0-0.0550.0009.629-0.668-0.6680.0000.0000.0000.000
84A755THR 0-0.022-0.02411.821-0.390-0.3900.0000.0000.0000.000
85A756ASN 0-0.0010.02010.255-0.722-0.7220.0000.0000.0000.000
86A757VAL 00.0340.02911.425-0.300-0.3000.0000.0000.0000.000
87A758ASN 00.0600.07114.222-0.103-0.1030.0000.0000.0000.000
88A759SER 0-0.006-0.01311.984-0.069-0.0690.0000.0000.0000.000
89A760ARG 10.7670.90212.987-1.014-1.0140.0000.0000.0000.000
90A761MET 0-0.0230.01311.799-0.340-0.3400.0000.0000.0000.000
91A762LEU 00.0110.0125.8250.2440.2440.0000.0000.0000.000
92A763TYR 00.005-0.0156.978-0.861-0.8610.0000.0000.0000.000
93A764PHE 00.013-0.0062.665-3.6271.2553.381-2.182-6.0810.016
94A765ALA 00.0350.0193.3042.5893.4460.123-0.143-0.838-0.001
95A766PRO 00.0220.0236.087-0.597-0.5970.0000.0000.0000.000
96A767ASP -1-0.741-0.8339.3010.1980.1980.0000.0000.0000.000
97A768LEU 0-0.012-0.0155.160-0.787-0.7870.0000.0000.0000.000
98A769VAL 00.0130.0217.0971.0901.0900.0000.0000.0000.000
99A770PHE 00.020-0.0087.149-0.610-0.6100.0000.0000.0000.000
100A771ASN 0-0.005-0.00310.4850.2170.2170.0000.0000.0000.000
101A772GLU -1-0.674-0.78713.0710.6300.6300.0000.0000.0000.000
102A773TYR 0-0.020-0.01214.887-0.142-0.1420.0000.0000.0000.000
103A774ARG 10.8050.88811.214-0.389-0.3890.0000.0000.0000.000
104A775MET 0-0.0230.0039.720-0.372-0.3720.0000.0000.0000.000
105A776HIS 10.8470.92810.7450.1920.1920.0000.0000.0000.000
106A777LYS 10.7990.90412.1600.8970.8970.0000.0000.0000.000
107A778SER 00.0360.0026.611-0.304-0.3040.0000.0000.0000.000
108A779ARG 10.7960.8787.0541.6421.6420.0000.0000.0000.000
109A780MET 00.0200.0162.803-2.825-1.3580.410-0.576-1.3010.006
110A781TYR 00.023-0.0128.0410.7550.7550.0000.0000.0000.000
111A782SER 0-0.007-0.00310.9870.2230.2230.0000.0000.0000.000
112A783GLN 00.0240.0016.0870.2500.2500.0000.0000.0000.000
113A784CYS 0-0.044-0.0257.0110.8080.8080.0000.0000.0000.000
114A785VAL 00.0490.0297.9440.3520.3520.0000.0000.0000.000
115A786ARG 10.7740.8639.284-1.085-1.0850.0000.0000.0000.000
116A787MET 00.0090.0123.413-0.5560.8850.625-0.741-1.3260.007
117A788ARG 10.8550.8997.622-1.279-1.2790.0000.0000.0000.000
118A789HIS 10.8000.91010.183-1.700-1.7000.0000.0000.0000.000
119A790LEU 00.0050.0037.570-0.122-0.1220.0000.0000.0000.000
120A791SER 00.005-0.0269.1800.1220.1220.0000.0000.0000.000
121A792GLN 00.0110.01810.763-0.374-0.3740.0000.0000.0000.000
122A793GLU -1-0.676-0.77713.8991.3001.3000.0000.0000.0000.000
123A794PHE 00.0030.0099.445-0.243-0.2430.0000.0000.0000.000
124A795GLY 00.0490.04814.903-0.156-0.1560.0000.0000.0000.000
125A796TRP 0-0.046-0.02216.471-0.129-0.1290.0000.0000.0000.000
126A797LEU 0-0.0170.00117.249-0.158-0.1580.0000.0000.0000.000
127A798GLN 0-0.0120.01919.822-0.092-0.0920.0000.0000.0000.000
128A799ILE 0-0.0270.01315.621-0.075-0.0750.0000.0000.0000.000
129A800THR 00.0380.01318.0860.1320.1320.0000.0000.0000.000
130A801PRO 00.0250.00416.2100.1570.1570.0000.0000.0000.000
131A802GLN 00.0470.04116.5610.1910.1910.0000.0000.0000.000
132A803GLU -1-0.690-0.79518.4881.3941.3940.0000.0000.0000.000
133A804PHE 0-0.014-0.0039.2780.0730.0730.0000.0000.0000.000
134A805LEU 0-0.0020.00313.6840.1970.1970.0000.0000.0000.000
135A806CYS 0-0.0280.00914.984-0.026-0.0260.0000.0000.0000.000
136A807MET 0-0.0060.00914.147-0.035-0.0350.0000.0000.0000.000
137A808LYS 10.8030.8768.396-3.646-3.6460.0000.0000.0000.000
138A809ALA 00.0110.00412.0890.0400.0400.0000.0000.0000.000
139A810LEU 0-0.003-0.00914.757-0.164-0.1640.0000.0000.0000.000
140A811LEU 0-0.0200.0119.444-0.160-0.1600.0000.0000.0000.000
141A812LEU 00.0160.03610.470-0.035-0.0350.0000.0000.0000.000
142A813PHE 0-0.0030.00311.616-0.245-0.2450.0000.0000.0000.000
143A814SER 00.0280.00312.487-0.144-0.1440.0000.0000.0000.000
144A815ILE 0-0.0200.0028.350-0.013-0.0130.0000.0000.0000.000
145A816ILE 0-0.0030.02711.840-0.014-0.0140.0000.0000.0000.000
146A817PRO 00.0230.01413.681-0.029-0.0290.0000.0000.0000.000
147A818VAL 0-0.0210.00615.5730.0480.0480.0000.0000.0000.000
148A819ASP -1-0.723-0.77718.660-0.049-0.0490.0000.0000.0000.000
149A820GLY 00.0450.04519.064-0.008-0.0080.0000.0000.0000.000
150A821LEU 0-0.019-0.00714.599-0.052-0.0520.0000.0000.0000.000
151A822LYS 10.8110.90618.6710.0640.0640.0000.0000.0000.000
152A823ASN 0-0.037-0.01320.780-0.036-0.0360.0000.0000.0000.000
153A824GLN 0-0.0040.01118.5480.0200.0200.0000.0000.0000.000
154A825LYS 10.8490.91721.624-0.158-0.1580.0000.0000.0000.000
155A826PHE 00.0130.01522.5800.0320.0320.0000.0000.0000.000
156A827PHE 00.0500.02314.6690.0430.0430.0000.0000.0000.000
157A828ASP -1-0.695-0.79119.9270.5170.5170.0000.0000.0000.000
158A829GLU -1-0.716-0.78722.0800.4970.4970.0000.0000.0000.000
159A830LEU 0-0.0100.02618.4200.0310.0310.0000.0000.0000.000
160A831ARG 10.8240.87716.669-0.947-0.9470.0000.0000.0000.000
161A832MET 0-0.0460.00019.7910.0420.0420.0000.0000.0000.000
162A833ASN 00.0170.01023.4570.0120.0120.0000.0000.0000.000
163A834TYR 00.0640.00118.4480.0560.0560.0000.0000.0000.000
164A835ILE 00.0290.02820.9020.0920.0920.0000.0000.0000.000
165A836LYS 10.8080.90222.662-0.667-0.6670.0000.0000.0000.000
166A837GLU -1-0.789-0.82622.2940.8290.8290.0000.0000.0000.000
167A838LEU 00.0170.02918.8960.0290.0290.0000.0000.0000.000
168A839ASP -1-0.728-0.83322.4910.7730.7730.0000.0000.0000.000
169A840ARG 10.7840.88525.984-0.721-0.7210.0000.0000.0000.000
170A841ILE 00.0110.01321.322-0.041-0.0410.0000.0000.0000.000
171A842ILE 0-0.0160.00922.627-0.011-0.0110.0000.0000.0000.000
172A843ALA 00.0210.00626.053-0.039-0.0390.0000.0000.0000.000
173A844CYS 0-0.0330.01927.519-0.068-0.0680.0000.0000.0000.000
174A845LYS 10.8340.93028.922-0.689-0.6890.0000.0000.0000.000
175A846ARG 10.8130.90625.273-0.938-0.9380.0000.0000.0000.000
176A847LYS 10.8540.93732.211-0.439-0.4390.0000.0000.0000.000
177A848ASN 0-0.016-0.01634.856-0.028-0.0280.0000.0000.0000.000
178A849PRO 00.0400.01933.3800.0390.0390.0000.0000.0000.000
179A850THR 0-0.0110.00132.3150.0250.0250.0000.0000.0000.000
180A851SER 0-0.0100.00430.6390.0480.0480.0000.0000.0000.000
181A852CYS 0-0.028-0.00128.5310.0580.0580.0000.0000.0000.000
182A853SER 00.0270.02027.4760.0470.0470.0000.0000.0000.000
183A854ARG 10.8190.90127.035-0.691-0.6910.0000.0000.0000.000
184A855ARG 10.7830.87521.335-1.212-1.2120.0000.0000.0000.000
185A856PHE 00.0330.01422.9930.0990.0990.0000.0000.0000.000
186A857TYR 0-0.053-0.01322.5810.0530.0530.0000.0000.0000.000
187A858GLN 0-0.043-0.03521.3110.1080.1080.0000.0000.0000.000
188A859LEU 00.0440.01418.3330.1150.1150.0000.0000.0000.000
189A860THR 00.0240.00317.5230.1150.1150.0000.0000.0000.000
190A861LYS 10.7640.89118.103-0.793-0.7930.0000.0000.0000.000
191A862LEU 00.0370.03913.8930.0260.0260.0000.0000.0000.000
192A863LEU 00.0340.03113.3220.2080.2080.0000.0000.0000.000
193A864ASP -1-0.689-0.82013.3061.2261.2260.0000.0000.0000.000
194A865SER 0-0.084-0.02313.3070.0280.0280.0000.0000.0000.000
195A866VAL 00.0560.0287.7520.0600.0600.0000.0000.0000.000
196A867GLN 00.001-0.0019.0850.1210.1210.0000.0000.0000.000
197A868PRO 0-0.020-0.00410.665-0.125-0.1250.0000.0000.0000.000
198A869ILE 0-0.0080.0095.845-0.213-0.2130.0000.0000.0000.000
199A870ALA 00.0390.0086.4760.0610.0610.0000.0000.0000.000
200A871ARG 10.8470.9327.209-0.708-0.7080.0000.0000.0000.000
201A872GLU -1-0.756-0.8299.0890.1600.1600.0000.0000.0000.000
202A873LEU 00.008-0.0032.835-2.469-0.7790.274-0.529-1.4350.004
203A874HIS 00.0180.0193.814-2.890-2.0150.005-0.124-0.7560.000
204A875GLN 0-0.0120.0086.368-1.119-1.1190.0000.0000.0000.000
205A876PHE 0-0.023-0.0132.745-1.029-0.2020.237-0.162-0.9030.001
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