FMO DATABASE

FMODB ID: QYYZY

Calculation Name: 4Z8E-A-Xray372

Preferred Name: Transcriptional enhancer factor TEF-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z8E

Chain ID: A

ChEMBL ID: CHEMBL3334416

UniProt ID: P28347

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-264850.569812
FMO2-HF: Nuclear repulsion	241246.281397
FMO2-HF: Total energy	-23604.288415
FMO2-MP2: Total energy	-23673.960322

3D Structure

Snapshot

Ligand structure

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/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:16:ASN)

Summations of interaction energy for fragment #1(A:16:ASN)

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.
-2.543	1.304	0.075	-1.631	-2.292	-0.002

Interaction energy analysis for fragmet #1(A:16:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.053

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 ES EX CT+mix DI(MP2)

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].
3	A	18	ALA	0	-0.015	-0.006	3.378	-1.069	2.448	0.072	-1.559	-2.031	-0.002
4	A	19	GLU	-1	-0.911	-0.947	4.482	-0.184	-0.060	0.001	-0.029	-0.096	0.000
5	A	20	GLY	0	-0.008	-0.014	7.355	-0.310	-0.310	0.000	0.000	0.000	0.000
6	A	21	VAL	0	-0.108	-0.057	3.768	-0.283	-0.077	0.002	-0.043	-0.165	0.000
7	A	22	TRP	0	-0.052	-0.026	6.788	-0.855	-0.855	0.000	0.000	0.000	0.000
8	A	23	SER	0	0.062	0.032	9.618	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	24	PRO	0	0.014	-0.018	12.308	0.010	0.010	0.000	0.000	0.000	0.000
10	A	25	ASP	-1	-0.849	-0.896	15.684	0.551	0.551	0.000	0.000	0.000	0.000
11	A	26	ILE	0	-0.013	0.003	11.595	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	27	GLU	-1	-0.823	-0.912	13.212	1.461	1.461	0.000	0.000	0.000	0.000
13	A	28	GLN	0	-0.082	-0.050	14.762	-0.055	-0.055	0.000	0.000	0.000	0.000
14	A	29	SER	0	-0.002	-0.007	17.550	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	30	PHE	0	-0.063	-0.027	14.500	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	31	GLN	0	-0.041	-0.038	15.960	-0.141	-0.141	0.000	0.000	0.000	0.000
17	A	32	GLU	-1	-0.884	-0.921	19.125	0.398	0.398	0.000	0.000	0.000	0.000
18	A	33	ALA	0	-0.012	-0.002	19.253	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	34	LEU	0	-0.044	-0.013	17.685	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	35	SER	0	-0.103	-0.053	20.750	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	36	ILE	0	-0.040	-0.013	24.080	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	37	TYR	0	-0.052	-0.031	22.299	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	38	PRO	0	-0.016	0.003	23.307	0.036	0.036	0.000	0.000	0.000	0.000
24	A	39	GLY	0	0.075	0.037	23.308	0.010	0.010	0.000	0.000	0.000	0.000
25	A	40	LYS	1	0.871	0.940	23.952	-0.346	-0.346	0.000	0.000	0.000	0.000
26	A	41	MET	0	0.014	0.016	27.619	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	42	TYR	0	0.058	0.007	28.485	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	43	GLY	0	0.084	0.041	33.141	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	44	ARG	1	1.004	0.996	33.558	-0.248	-0.248	0.000	0.000	0.000	0.000
30	A	45	ASN	0	-0.011	-0.029	36.570	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	46	GLU	-1	-0.842	-0.919	39.420	0.184	0.184	0.000	0.000	0.000	0.000
32	A	47	LEU	0	0.038	0.023	37.189	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	48	ILE	0	-0.008	0.003	38.015	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	49	ALA	0	0.002	0.000	41.983	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	50	ARG	1	0.978	0.991	43.983	-0.147	-0.147	0.000	0.000	0.000	0.000
36	A	51	TYR	0	0.039	0.022	43.598	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	52	ILE	0	0.020	0.004	45.124	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	53	LYS	1	0.853	0.934	47.921	-0.109	-0.109	0.000	0.000	0.000	0.000
39	A	54	LEU	0	-0.019	-0.018	47.294	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	55	ARG	1	0.914	0.972	46.152	-0.115	-0.115	0.000	0.000	0.000	0.000
41	A	56	THR	0	-0.026	-0.024	50.912	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	57	GLY	0	0.090	0.055	53.106	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	58	LYS	1	0.911	0.962	53.142	-0.091	-0.091	0.000	0.000	0.000	0.000
44	A	59	THR	0	0.038	0.018	51.460	0.004	0.004	0.000	0.000	0.000	0.000
45	A	60	ARG	1	0.954	0.985	48.095	-0.113	-0.113	0.000	0.000	0.000	0.000
46	A	61	THR	0	0.045	0.014	46.936	0.006	0.006	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.963	0.975	40.939	-0.179	-0.179	0.000	0.000	0.000	0.000
48	A	63	LYS	1	0.998	0.984	41.757	-0.174	-0.174	0.000	0.000	0.000	0.000
49	A	64	GLN	0	0.072	0.033	43.651	0.003	0.003	0.000	0.000	0.000	0.000
50	A	65	VAL	0	0.022	0.023	40.676	0.000	0.000	0.000	0.000	0.000	0.000
51	A	66	SER	0	-0.025	-0.020	38.747	0.007	0.007	0.000	0.000	0.000	0.000
52	A	67	SER	0	-0.007	-0.011	39.744	0.006	0.006	0.000	0.000	0.000	0.000
53	A	68	HIS	0	0.008	0.008	42.165	0.000	0.000	0.000	0.000	0.000	0.000
54	A	69	ILE	0	-0.019	-0.015	36.236	0.001	0.001	0.000	0.000	0.000	0.000
55	A	70	GLN	0	0.009	0.006	36.878	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	71	VAL	0	-0.022	-0.009	38.574	0.001	0.001	0.000	0.000	0.000	0.000
57	A	72	LEU	0	-0.007	-0.012	40.086	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	73	ALA	0	-0.037	0.006	35.026	0.000	0.000	0.000	0.000	0.000	0.000
59	A	74	ARG	1	0.920	0.976	36.226	-0.191	-0.191	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:16:ASN)