FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

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FMODB ID: LZ5M9

Calculation Name: 4C0D-C-Xray372

Preferred Name: CCR4-NOT transcription complex subunit 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4C0D

Chain ID: C

ChEMBL ID: CHEMBL4105919

UniProt ID: A5YKK6

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptH
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 2.20220422
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 142
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1279799.112027
FMO2-HF: Nuclear repulsion 1218077.110102
FMO2-HF: Total energy -61722.001925
FMO2-MP2: Total energy -61901.651734


3D Structure
Snapshot
 
Ligand structure

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.
N/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(C:607:LEU)


Summations of interaction energy for fragment #1(C:607:LEU)
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.
-8.194-1.5634.642-3.603-7.67-0.018
Interaction energy analysis for fragmet #1(C:607:LEU)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.002
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].
3C609LYS11.0200.9983.111-1.3030.6720.122-1.003-1.0930.001
4C610GLU-1-0.889-0.9485.825-0.581-0.5810.0000.0000.0000.000
5C611GLN00.0470.0152.455-2.0550.2202.392-1.467-3.199-0.014
6C612LEU0-0.0060.0022.469-2.016-0.6702.079-0.820-2.606-0.003
7C613TYR0-0.0110.0004.0210.1000.2370.004-0.026-0.1150.000
8C614GLN00.000-0.0126.3080.2040.2040.0000.0000.0000.000
9C615GLN00.0240.0193.251-1.930-1.0320.045-0.287-0.657-0.002
10C616ALA00.0120.0076.2280.2230.2230.0000.0000.0000.000
11C617MET0-0.033-0.0228.9260.1670.1670.0000.0000.0000.000
12C618GLU-1-0.963-0.9719.219-0.568-0.5680.0000.0000.0000.000
13C619GLU-1-0.970-0.9919.999-0.715-0.7150.0000.0000.0000.000
14C620ALA0-0.044-0.02711.6710.0890.0890.0000.0000.0000.000
15C621ALA0-0.021-0.02414.1760.0600.0600.0000.0000.0000.000
16C622TRP0-0.044-0.00913.9630.0480.0480.0000.0000.0000.000
17C623HIS00.001-0.00415.8980.0530.0530.0000.0000.0000.000
18C624HIS0-0.097-0.03718.6940.0220.0220.0000.0000.0000.000
19C625MET00.0000.00818.0940.0000.0000.0000.0000.0000.000
20C626PRO0-0.0080.00720.2710.0140.0140.0000.0000.0000.000
21C627HIS00.0470.04623.4020.0080.0080.0000.0000.0000.000
22C628PRO0-0.010-0.02326.5930.0070.0070.0000.0000.0000.000
23C629SER0-0.108-0.08028.2590.0080.0080.0000.0000.0000.000
24C630ASP-1-0.817-0.90526.585-0.129-0.1290.0000.0000.0000.000
25C631SER0-0.067-0.02627.3310.0030.0030.0000.0000.0000.000
26C632GLU-1-0.980-0.97929.589-0.063-0.0630.0000.0000.0000.000
27C633ARG10.9510.96033.2230.0520.0520.0000.0000.0000.000
28C634ILE00.0920.03836.3770.0000.0000.0000.0000.0000.000
29C635ARG10.9070.95936.5710.0640.0640.0000.0000.0000.000
30C636GLN00.0180.02239.458-0.004-0.0040.0000.0000.0000.000
31C637TYR00.001-0.00242.508-0.001-0.0010.0000.0000.0000.000
32C638LEU0-0.016-0.00841.0480.0000.0000.0000.0000.0000.000
33C639PRO00.0180.00937.0090.0000.0000.0000.0000.0000.000
34C640ARG10.9390.97531.2450.0780.0780.0000.0000.0000.000
35C641ASN00.0140.00133.498-0.011-0.0110.0000.0000.0000.000
36C642PRO0-0.024-0.01229.5210.0040.0040.0000.0000.0000.000
37C643CYS00.0070.00431.897-0.001-0.0010.0000.0000.0000.000
38C644PRO00.0220.00029.7580.0030.0030.0000.0000.0000.000
39C645THR00.0140.02831.6040.0060.0060.0000.0000.0000.000
40C646PRO0-0.013-0.00433.046-0.001-0.0010.0000.0000.0000.000
41C647PRO00.0320.01032.6950.0020.0020.0000.0000.0000.000
42C648TYR0-0.013-0.01334.3420.0030.0030.0000.0000.0000.000
43C649HIS00.0010.01137.3720.0050.0050.0000.0000.0000.000
44C650HIS0-0.001-0.01036.796-0.003-0.0030.0000.0000.0000.000
45C651GLN0-0.005-0.00332.346-0.005-0.0050.0000.0000.0000.000
46C652MET0-0.032-0.01131.832-0.002-0.0020.0000.0000.0000.000
47C653PRO0-0.0060.00335.4350.0020.0020.0000.0000.0000.000
48C654PRO00.016-0.00138.2950.0010.0010.0000.0000.0000.000
49C655PRO00.0500.03039.710-0.001-0.0010.0000.0000.0000.000
50C656HIS00.001-0.01240.681-0.001-0.0010.0000.0000.0000.000
51C657SER00.0120.01340.5210.0000.0000.0000.0000.0000.000
52C658ASP-1-0.910-0.95338.834-0.031-0.0310.0000.0000.0000.000
53C659THR0-0.088-0.04542.2130.0010.0010.0000.0000.0000.000
54C660VAL00.0380.00045.567-0.001-0.0010.0000.0000.0000.000
55C661GLU-1-0.878-0.95548.794-0.014-0.0140.0000.0000.0000.000
56C662PHE0-0.0300.00045.2290.0000.0000.0000.0000.0000.000
57C663TYR00.034-0.01043.412-0.002-0.0020.0000.0000.0000.000
58C664GLN0-0.030-0.00749.6470.0000.0000.0000.0000.0000.000
59C665ARG10.9290.97349.5860.0170.0170.0000.0000.0000.000
60C666LEU0-0.0290.01647.9420.0000.0000.0000.0000.0000.000
61C667SER00.0570.04352.3410.0010.0010.0000.0000.0000.000
62C668THR00.0520.00354.034-0.001-0.0010.0000.0000.0000.000
63C669GLU-1-0.852-0.91754.098-0.030-0.0300.0000.0000.0000.000
64C670THR00.0090.00149.291-0.002-0.0020.0000.0000.0000.000
65C671LEU0-0.018-0.00750.361-0.002-0.0020.0000.0000.0000.000
66C672PHE00.008-0.00751.306-0.001-0.0010.0000.0000.0000.000
67C673PHE00.0070.00945.776-0.001-0.0010.0000.0000.0000.000
68C674ILE0-0.012-0.01745.690-0.002-0.0020.0000.0000.0000.000
69C675PHE0-0.056-0.03247.263-0.001-0.0010.0000.0000.0000.000
70C676TYR0-0.034-0.03049.3290.0000.0000.0000.0000.0000.000
71C677TYR0-0.016-0.00246.131-0.002-0.0020.0000.0000.0000.000
72C678LEU0-0.054-0.01941.781-0.003-0.0030.0000.0000.0000.000
73C679GLU-1-0.905-0.94744.547-0.040-0.0400.0000.0000.0000.000
74C680GLY00.0030.00643.465-0.002-0.0020.0000.0000.0000.000
75C681THR0-0.043-0.02840.492-0.001-0.0010.0000.0000.0000.000
76C682LYS10.9770.97140.2520.0290.0290.0000.0000.0000.000
77C683ALA00.0500.02642.4800.0030.0030.0000.0000.0000.000
78C684GLN00.0870.06744.1170.0010.0010.0000.0000.0000.000
79C685TYR0-0.012-0.01145.6930.0030.0030.0000.0000.0000.000
80C686LEU0-0.015-0.02043.8170.0020.0020.0000.0000.0000.000
81C687ALA00.0480.03347.9620.0020.0020.0000.0000.0000.000
82C688ALA00.0370.02049.9890.0010.0010.0000.0000.0000.000
83C689LYS10.8570.93550.2740.0190.0190.0000.0000.0000.000
84C690ALA00.0030.00051.8790.0010.0010.0000.0000.0000.000
85C691LEU00.0240.01953.6560.0010.0010.0000.0000.0000.000
86C692LYS10.9490.97055.3290.0200.0200.0000.0000.0000.000
87C693LYS10.8640.92654.7420.0140.0140.0000.0000.0000.000
88C694GLN0-0.0080.02357.8740.0000.0000.0000.0000.0000.000
89C695SER0-0.061-0.03759.7790.0000.0000.0000.0000.0000.000
90C696TRP00.0100.01758.876-0.001-0.0010.0000.0000.0000.000
91C697ARG10.8440.90059.7120.0160.0160.0000.0000.0000.000
92C698PHE00.0270.01655.7510.0000.0000.0000.0000.0000.000
93C699HIS00.0320.02359.4440.0000.0000.0000.0000.0000.000
94C700THR00.0090.00058.616-0.001-0.0010.0000.0000.0000.000
95C701LYS10.9130.96559.5300.0200.0200.0000.0000.0000.000
96C702TYR0-0.012-0.02961.469-0.001-0.0010.0000.0000.0000.000
97C703MET00.0000.01956.474-0.001-0.0010.0000.0000.0000.000
98C704MET00.0230.01757.430-0.001-0.0010.0000.0000.0000.000
99C705TRP0-0.022-0.00653.9440.0020.0020.0000.0000.0000.000
100C706PHE0-0.010-0.02259.9110.0000.0000.0000.0000.0000.000
101C707GLN00.0420.02263.2420.0000.0000.0000.0000.0000.000
102C708ARG10.8660.90865.1730.0130.0130.0000.0000.0000.000
103C709HIS0-0.033-0.00968.8120.0000.0000.0000.0000.0000.000
104C710GLU-1-0.870-0.93670.567-0.012-0.0120.0000.0000.0000.000
105C711GLU-1-0.963-0.96473.457-0.011-0.0110.0000.0000.0000.000
106C712PRO0-0.040-0.01272.9990.0000.0000.0000.0000.0000.000
107C713LYS10.9030.94375.7450.0120.0120.0000.0000.0000.000
108C714THR0-0.031-0.01977.3440.0000.0000.0000.0000.0000.000
109C715ILE00.0080.00373.810-0.001-0.0010.0000.0000.0000.000
110C716THR0-0.045-0.02075.2890.0000.0000.0000.0000.0000.000
111C717ASP-1-0.845-0.92473.023-0.010-0.0100.0000.0000.0000.000
112C718GLU-1-0.946-0.96571.990-0.012-0.0120.0000.0000.0000.000
113C719PHE0-0.085-0.05971.595-0.001-0.0010.0000.0000.0000.000
114C720GLU-1-0.697-0.81269.932-0.013-0.0130.0000.0000.0000.000
115C721GLN0-0.045-0.01771.971-0.001-0.0010.0000.0000.0000.000
116C722GLY0-0.014-0.01573.7780.0010.0010.0000.0000.0000.000
117C723THR0-0.042-0.05272.9050.0000.0000.0000.0000.0000.000
118C724TYR0-0.043-0.01867.9810.0000.0000.0000.0000.0000.000
119C725ILE0-0.031-0.01365.2110.0000.0000.0000.0000.0000.000
120C726TYR00.0380.00162.9940.0010.0010.0000.0000.0000.000
121C727PHE00.0130.00055.9560.0000.0000.0000.0000.0000.000
122C728ASP-1-0.902-0.95759.814-0.027-0.0270.0000.0000.0000.000
123C729TYR00.004-0.00155.691-0.001-0.0010.0000.0000.0000.000
124C730GLU-1-0.933-0.95756.458-0.031-0.0310.0000.0000.0000.000
125C731LYS10.8330.91258.5260.0280.0280.0000.0000.0000.000
126C732TRP0-0.0100.01152.4500.0000.0000.0000.0000.0000.000
127C733GLY00.0370.00858.1930.0000.0000.0000.0000.0000.000
128C734GLN0-0.014-0.00760.8640.0000.0000.0000.0000.0000.000
129C735ARG10.8860.95763.2880.0250.0250.0000.0000.0000.000
130C736LYS10.9190.95066.4220.0160.0160.0000.0000.0000.000
131C737LYS10.8950.95168.2120.0200.0200.0000.0000.0000.000
132C738GLU-1-0.765-0.84270.960-0.015-0.0150.0000.0000.0000.000
133C739GLY00.0250.02574.6150.0000.0000.0000.0000.0000.000
134C740PHE0-0.024-0.00666.9880.0000.0000.0000.0000.0000.000
135C741THR00.0550.01072.3620.0010.0010.0000.0000.0000.000
136C742PHE0-0.034-0.02563.701-0.001-0.0010.0000.0000.0000.000
137C743GLU-1-0.821-0.92268.651-0.016-0.0160.0000.0000.0000.000
138C744TYR0-0.018-0.01766.772-0.001-0.0010.0000.0000.0000.000
139C745ARG10.8860.93965.9280.0150.0150.0000.0000.0000.000
140C746TYR0-0.064-0.02863.131-0.001-0.0010.0000.0000.0000.000
141C747LEU00.003-0.00160.851-0.001-0.0010.0000.0000.0000.000
142C748GLU-1-0.950-0.95655.303-0.019-0.0190.0000.0000.0000.000