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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: 9YKZ2

Calculation Name: 3B67-A-MD59-10600ps

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 -12827333.178652
FMO2-HF: Nuclear repulsion 12587186.977016
FMO2-HF: Total energy -240146.201635
FMO2-MP2: Total energy -240786.454619


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.
-134.522-76.99376.379-42.471-91.444-0.077


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.
-134.522-76.99376.379-42.471-91.4440.077
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 : 0.078 / q_NPA : -0.009
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 00.0230.00026.447-0.014-0.0140.0000.0000.0000.000
2A673PHE 0-0.051-0.01819.9170.0830.0830.0000.0000.0000.000
3A674LEU 0-0.030-0.01920.2880.1080.1080.0000.0000.0000.000
4A675ASN 00.0470.04721.0130.1400.1400.0000.0000.0000.000
5A676VAL 00.0050.02020.6710.0340.0340.0000.0000.0000.000
6A677LEU 00.012-0.00116.7790.0860.0860.0000.0000.0000.000
7A678GLU -1-0.711-0.80116.5701.4691.4690.0000.0000.0000.000
8A679ALA 0-0.0110.01717.8170.0750.0750.0000.0000.0000.000
9A680ILE 00.0100.02215.613-0.007-0.0070.0000.0000.0000.000
10A681GLU -1-0.733-0.78610.9563.7793.7790.0000.0000.0000.000
11A682PRO 00.0230.02910.029-0.234-0.2340.0000.0000.0000.000
12A683GLY 00.0450.03711.5550.3590.3590.0000.0000.0000.000
13A684VAL 0-0.078-0.0219.9060.6330.6330.0000.0000.0000.000
14A685VAL 0-0.032-0.0056.956-0.530-0.5300.0000.0000.0000.000
15A686CYS 0-0.032-0.0157.4171.0361.0360.0000.0000.0000.000
16A687ALA 0-0.004-0.0106.164-0.514-0.5140.0000.0000.0000.000
17A688GLY 00.0260.0267.625-0.724-0.7240.0000.0000.0000.000
18A689HIS 10.8190.9179.3581.6881.6880.0000.0000.0000.000
19A690ASP -1-0.701-0.80711.329-0.364-0.3640.0000.0000.0000.000
20A691ASN 0-0.015-0.02912.132-0.174-0.1740.0000.0000.0000.000
21A692ASN 00.0280.02915.6920.1900.1900.0000.0000.0000.000
22A693GLN 00.0260.06916.9800.1060.1060.0000.0000.0000.000
23A694PRO 00.0020.03017.3010.0040.0040.0000.0000.0000.000
24A695ASP -1-0.734-0.80513.316-0.833-0.8330.0000.0000.0000.000
25A696SER 0-0.015-0.01613.0020.0590.0590.0000.0000.0000.000
26A697PHE 00.0330.0067.259-0.340-0.3400.0000.0000.0000.000
27A698ALA 00.0310.0188.501-0.757-0.7570.0000.0000.0000.000
28A699ALA 00.0220.0228.921-0.752-0.7520.0000.0000.0000.000
29A700LEU 0-0.052-0.0167.9770.0290.0290.0000.0000.0000.000
30A701LEU 0-0.001-0.0092.871-1.403-0.8000.261-0.116-0.7490.000
31A702SER 0-0.016-0.0064.007-3.976-3.8290.000-0.039-0.1080.000
32A703SER 00.0170.0066.4190.2950.2950.0000.0000.0000.000
33A704LEU 0-0.026-0.0052.475-3.873-0.0971.780-1.201-4.3550.011
34A705ASN 00.0190.0161.627-36.370-39.67523.047-10.642-9.099-0.087
35A706GLU -1-0.684-0.7813.096-0.645-0.8880.0940.643-0.4940.001
36A707LEU 0-0.027-0.0032.442-1.5800.2691.040-0.468-2.4210.001
37A708GLY 00.0180.0043.1730.7052.1860.087-0.567-1.002-0.001
38A709GLU -1-0.704-0.8303.785-1.922-1.4700.018-0.044-0.4260.000
39A710ARG 10.7740.8856.9982.4812.4810.0000.0000.0000.000
40A711GLN 00.0470.0092.0520.5850.9344.655-1.803-3.2000.010
41A712LEU 0-0.0040.0126.0760.9050.9050.0000.0000.0000.000
42A713VAL 00.0070.0177.6650.4090.4090.0000.0000.0000.000
43A714HIS 10.8420.9059.705-1.091-1.0910.0000.0000.0000.000
44A715VAL 00.0010.0126.2180.2240.2240.0000.0000.0000.000
45A716VAL 00.0080.0019.669-0.028-0.0280.0000.0000.0000.000
46A717LYS 10.7970.89012.048-0.346-0.3460.0000.0000.0000.000
47A718TRP 0-0.010-0.00310.6120.0750.0750.0000.0000.0000.000
48A719ALA 00.0120.00212.181-0.090-0.0900.0000.0000.0000.000
49A720LYS 10.8380.90414.192-0.338-0.3380.0000.0000.0000.000
50A721ALA 0-0.0110.03017.074-0.119-0.1190.0000.0000.0000.000
51A722LEU 00.0210.03114.896-0.005-0.0050.0000.0000.0000.000
52A723PRO 00.0220.02118.393-0.118-0.1180.0000.0000.0000.000
53A724GLY 00.0510.04421.0120.0520.0520.0000.0000.0000.000
54A725PHE 00.0040.00713.715-0.053-0.0530.0000.0000.0000.000
55A726ARG 10.8220.90018.983-0.495-0.4950.0000.0000.0000.000
56A727ASN 00.0190.03921.242-0.026-0.0260.0000.0000.0000.000
57A728LEU 0-0.0070.01916.036-0.034-0.0340.0000.0000.0000.000
58A729HIS 10.9310.97820.064-0.160-0.1600.0000.0000.0000.000
59A730VAL 0-0.001-0.00318.5530.0320.0320.0000.0000.0000.000
60A731ASP -1-0.705-0.81616.760-0.040-0.0400.0000.0000.0000.000
61A732ASP -1-0.732-0.82615.1290.2530.2530.0000.0000.0000.000
62A733GLN 0-0.0090.00914.0650.1150.1150.0000.0000.0000.000
63A734MET 00.0020.00410.8840.1760.1760.0000.0000.0000.000
64A735ALA 00.0170.01810.1920.0010.0010.0000.0000.0000.000
65A736VAL 0-0.0030.0059.4930.1180.1180.0000.0000.0000.000
66A737ILE 00.0070.0247.8870.2960.2960.0000.0000.0000.000
67A738GLN 0-0.009-0.0075.7250.3840.3840.0000.0000.0000.000
68A739TYR 0-0.004-0.0144.5870.3060.383-0.001-0.003-0.0740.000
69A740SER 0-0.023-0.0165.8530.4190.4190.0000.0000.0000.000
70A741TRP 00.0040.0012.736-13.264-5.6848.366-3.556-12.391-0.005
71A742MET 0-0.0070.0192.434-6.384-0.1566.815-3.984-9.0590.021
72A743GLY 00.0250.0013.3461.5161.7570.1050.217-0.5640.003
73A744LEU 0-0.021-0.0116.0070.5430.5430.0000.0000.0000.000
74A745MET 0-0.050-0.0052.495-5.0680.0234.726-2.566-7.2510.024
75A746VAL 00.0160.0052.8350.2263.8431.767-1.751-3.6330.008
76A747PHE 00.002-0.0063.538-0.908-0.7180.0400.032-0.2620.001
77A748ALA 00.0120.0064.628-1.070-1.006-0.001-0.009-0.0540.000
78A749MET 0-0.0290.0142.652-7.071-3.0422.142-1.940-4.2320.017
79A750GLY 00.0580.0314.749-2.482-2.3190.000-0.017-0.1460.000
80A751TRP 00.0430.0187.080-1.075-1.0750.0000.0000.0000.000
81A752ARG 10.7840.9062.688-19.602-17.5610.832-1.056-1.8170.012
82A753SER 00.003-0.0166.960-0.978-0.9780.0000.0000.0000.000
83A754PHE 0-0.0480.0059.648-0.705-0.7050.0000.0000.0000.000
84A755THR 00.007-0.00811.706-0.379-0.3790.0000.0000.0000.000
85A756ASN 00.0100.03910.012-0.849-0.8490.0000.0000.0000.000
86A757VAL 0-0.0010.01411.443-0.323-0.3230.0000.0000.0000.000
87A758ASN 00.0310.03414.244-0.079-0.0790.0000.0000.0000.000
88A759SER 0-0.002-0.02212.026-0.073-0.0730.0000.0000.0000.000
89A760ARG 10.8110.92413.098-0.959-0.9590.0000.0000.0000.000
90A761MET 0-0.0260.00411.962-0.345-0.3450.0000.0000.0000.000
91A762LEU 0-0.0010.0126.0630.2520.2520.0000.0000.0000.000
92A763TYR 00.007-0.0117.027-0.911-0.9110.0000.0000.0000.000
93A764PHE 00.005-0.0082.605-3.9110.9453.881-2.403-6.3350.018
94A765ALA 00.0450.0253.3702.6333.4770.090-0.183-0.752-0.001
95A766PRO 00.0400.0296.147-0.644-0.6440.0000.0000.0000.000
96A767ASP -1-0.759-0.8339.084-0.077-0.0770.0000.0000.0000.000
97A768LEU 0-0.003-0.0054.821-0.808-0.8080.0000.0000.0000.000
98A769VAL 00.0220.0227.2260.9390.9390.0000.0000.0000.000
99A770PHE 00.020-0.0107.574-0.650-0.6500.0000.0000.0000.000
100A771ASN 00.001-0.00710.5350.2270.2270.0000.0000.0000.000
101A772GLU -1-0.671-0.77913.2600.5060.5060.0000.0000.0000.000
102A773TYR 00.0050.02315.145-0.143-0.1430.0000.0000.0000.000
103A774ARG 10.7890.89111.120-0.183-0.1830.0000.0000.0000.000
104A775MET 0-0.0200.0079.935-0.413-0.4130.0000.0000.0000.000
105A776HIS 10.8420.93411.0120.3460.3460.0000.0000.0000.000
106A777LYS 10.7630.90012.2451.0941.0940.0000.0000.0000.000
107A778SER 00.039-0.0026.733-0.271-0.2710.0000.0000.0000.000
108A779ARG 10.7750.8827.2501.7391.7390.0000.0000.0000.000
109A780MET 00.0290.0323.353-1.922-0.8660.080-0.311-0.8250.002
110A781TYR 00.0110.0008.1190.7900.7900.0000.0000.0000.000
111A782SER 0-0.007-0.00210.9820.2480.2480.0000.0000.0000.000
112A783GLN 00.017-0.0046.1600.2560.2560.0000.0000.0000.000
113A784CYS 0-0.046-0.0207.0780.8270.8270.0000.0000.0000.000
114A785VAL 00.0330.0198.0160.3940.3940.0000.0000.0000.000
115A786ARG 10.7670.8799.332-1.066-1.0660.0000.0000.0000.000
116A787MET 00.0010.0073.389-0.5370.9800.590-0.769-1.3380.008
117A788ARG 10.8290.8847.607-1.216-1.2160.0000.0000.0000.000
118A789HIS 10.8010.90710.304-1.748-1.7480.0000.0000.0000.000
119A790LEU 00.006-0.0017.348-0.109-0.1090.0000.0000.0000.000
120A791SER 00.018-0.0159.2360.1220.1220.0000.0000.0000.000
121A792GLN 00.0050.01310.738-0.388-0.3880.0000.0000.0000.000
122A793GLU -1-0.673-0.75713.7481.3581.3580.0000.0000.0000.000
123A794PHE 00.0150.0169.523-0.240-0.2400.0000.0000.0000.000
124A795GLY 00.0350.03115.011-0.156-0.1560.0000.0000.0000.000
125A796TRP 0-0.062-0.02616.637-0.118-0.1180.0000.0000.0000.000
126A797LEU 0-0.0030.00517.141-0.143-0.1430.0000.0000.0000.000
127A798GLN 00.0320.04919.918-0.085-0.0850.0000.0000.0000.000
128A799ILE 0-0.0200.02115.689-0.070-0.0700.0000.0000.0000.000
129A800THR 00.002-0.00218.4100.0990.0990.0000.0000.0000.000
130A801PRO 00.0160.00616.2470.1470.1470.0000.0000.0000.000
131A802GLN 00.0520.03516.5050.2040.2040.0000.0000.0000.000
132A803GLU -1-0.695-0.79518.5281.4181.4180.0000.0000.0000.000
133A804PHE 0-0.0050.0019.3280.0810.0810.0000.0000.0000.000
134A805LEU 0-0.0010.00613.6550.2110.2110.0000.0000.0000.000
135A806CYS 0-0.0320.00714.911-0.018-0.0180.0000.0000.0000.000
136A807MET 0-0.0020.00914.044-0.020-0.0200.0000.0000.0000.000
137A808LYS 10.7890.8698.299-3.808-3.8080.0000.0000.0000.000
138A809ALA 00.0240.00812.0170.0500.0500.0000.0000.0000.000
139A810LEU 00.0140.00014.635-0.144-0.1440.0000.0000.0000.000
140A811LEU 0-0.0290.0099.029-0.139-0.1390.0000.0000.0000.000
141A812LEU 00.0050.03210.3810.0230.0230.0000.0000.0000.000
142A813PHE 00.0040.00211.450-0.239-0.2390.0000.0000.0000.000
143A814SER 00.0260.00112.160-0.157-0.1570.0000.0000.0000.000
144A815ILE 0-0.0220.0058.176-0.035-0.0350.0000.0000.0000.000
145A816ILE 00.0220.03311.542-0.010-0.0100.0000.0000.0000.000
146A817PRO 00.0140.02613.435-0.033-0.0330.0000.0000.0000.000
147A818VAL 00.0270.02015.3500.0360.0360.0000.0000.0000.000
148A819ASP -1-0.714-0.76718.4560.0110.0110.0000.0000.0000.000
149A820GLY 00.0040.03318.962-0.008-0.0080.0000.0000.0000.000
150A821LEU 0-0.0090.00214.467-0.055-0.0550.0000.0000.0000.000
151A822LYS 10.7920.90418.511-0.006-0.0060.0000.0000.0000.000
152A823ASN 0-0.024-0.01120.754-0.041-0.0410.0000.0000.0000.000
153A824GLN 00.0100.01018.4210.0200.0200.0000.0000.0000.000
154A825LYS 10.8450.92521.582-0.200-0.2000.0000.0000.0000.000
155A826PHE 00.0100.01422.4930.0360.0360.0000.0000.0000.000
156A827PHE 00.0270.01714.4370.0470.0470.0000.0000.0000.000
157A828ASP -1-0.702-0.80419.8200.5880.5880.0000.0000.0000.000
158A829GLU -1-0.672-0.77221.9940.5620.5620.0000.0000.0000.000
159A830LEU 0-0.0400.01118.0870.0280.0280.0000.0000.0000.000
160A831ARG 10.8230.88316.606-1.046-1.0460.0000.0000.0000.000
161A832MET 0-0.032-0.00619.7760.0530.0530.0000.0000.0000.000
162A833ASN 00.0290.01123.4090.0160.0160.0000.0000.0000.000
163A834TYR 00.028-0.01518.4060.0780.0780.0000.0000.0000.000
164A835ILE 0-0.0030.01720.8440.0870.0870.0000.0000.0000.000
165A836LYS 10.8270.91322.626-0.697-0.6970.0000.0000.0000.000
166A837GLU -1-0.742-0.80922.2570.8680.8680.0000.0000.0000.000
167A838LEU 00.0090.01618.9270.0220.0220.0000.0000.0000.000
168A839ASP -1-0.724-0.81322.4080.8190.8190.0000.0000.0000.000
169A840ARG 10.8280.91925.987-0.775-0.7750.0000.0000.0000.000
170A841ILE 00.0130.01821.364-0.045-0.0450.0000.0000.0000.000
171A842ILE 0-0.0100.01222.755-0.013-0.0130.0000.0000.0000.000
172A843ALA 00.0060.01026.152-0.044-0.0440.0000.0000.0000.000
173A844CYS 0-0.0270.00627.585-0.067-0.0670.0000.0000.0000.000
174A845LYS 10.8240.92328.880-0.713-0.7130.0000.0000.0000.000
175A846ARG 10.8140.89525.322-0.955-0.9550.0000.0000.0000.000
176A847LYS 10.8350.93532.318-0.459-0.4590.0000.0000.0000.000
177A848ASN 00.0420.01234.937-0.024-0.0240.0000.0000.0000.000
178A849PRO 00.0220.01333.4360.0420.0420.0000.0000.0000.000
179A850THR 00.0070.00232.2870.0320.0320.0000.0000.0000.000
180A851SER 0-0.011-0.00230.5150.0530.0530.0000.0000.0000.000
181A852CYS 0-0.004-0.00528.5320.0640.0640.0000.0000.0000.000
182A853SER 00.0210.01727.5320.0440.0440.0000.0000.0000.000
183A854ARG 10.8030.91326.975-0.701-0.7010.0000.0000.0000.000
184A855ARG 10.7870.86621.379-1.230-1.2300.0000.0000.0000.000
185A856PHE 00.0410.01922.9790.1110.1110.0000.0000.0000.000
186A857TYR 0-0.0190.01022.4940.0520.0520.0000.0000.0000.000
187A858GLN 0-0.028-0.01821.1770.1210.1210.0000.0000.0000.000
188A859LEU 00.0270.01118.3780.1280.1280.0000.0000.0000.000
189A860THR 00.0290.00517.4310.1240.1240.0000.0000.0000.000
190A861LYS 10.7670.89717.995-0.862-0.8620.0000.0000.0000.000
191A862LEU 00.0360.02813.5410.0380.0380.0000.0000.0000.000
192A863LEU 00.0390.03413.1920.2160.2160.0000.0000.0000.000
193A864ASP -1-0.711-0.82413.1491.3581.3580.0000.0000.0000.000
194A865SER 0-0.083-0.03813.5460.0420.0420.0000.0000.0000.000
195A866VAL 00.0510.0357.6140.0980.0980.0000.0000.0000.000
196A867GLN 00.0290.0148.9230.1840.1840.0000.0000.0000.000
197A868PRO 0-0.005-0.01110.486-0.125-0.1250.0000.0000.0000.000
198A869ILE 0-0.0170.0005.690-0.228-0.2280.0000.0000.0000.000
199A870ALA 00.0500.0176.3600.0690.0690.0000.0000.0000.000
200A871ARG 10.8080.9217.172-0.790-0.7900.0000.0000.0000.000
201A872GLU -1-0.742-0.8339.0640.0780.0780.0000.0000.0000.000
202A873LEU 00.0430.0172.772-2.691-0.9840.356-0.568-1.4960.004
203A874HIS 00.0350.0273.783-2.797-1.8700.007-0.149-0.7860.000
204A875GLN 0-0.022-0.0056.341-1.218-1.2180.0000.0000.0000.000
205A876PHE 0-0.025-0.0142.621-1.034-0.2190.364-0.183-0.9970.001
206A877THR 00.017-0.0172.338-8.559-5.5123.551-2.052-4.546-0.005
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