FMO DATABASE

FMODB ID: R9968

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

Total energy (hartree)

FMO2-HF: Electronic energy	-264782.465371
FMO2-HF: Nuclear repulsion	241178.374917
FMO2-HF: Total energy	-23604.090454
FMO2-MP2: Total energy	-23673.77026

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.
-1.953	1.698	0.096	-1.506	-2.242	-0.001

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 : -0.039 / q_NPA : -0.047

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

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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	-0.008	3.339	-0.410	2.914	0.092	-1.431	-1.986	-0.001
4	A	19	GLU	-1	-0.917	-0.945	4.443	-0.275	-0.152	0.001	-0.031	-0.093	0.000
5	A	20	GLY	0	-0.009	-0.018	7.332	-0.314	-0.314	0.000	0.000	0.000	0.000
6	A	21	VAL	0	-0.102	-0.057	3.645	-0.309	-0.105	0.003	-0.044	-0.163	0.000
7	A	22	TRP	0	-0.047	-0.021	6.819	-0.801	-0.801	0.000	0.000	0.000	0.000
8	A	23	SER	0	0.074	0.048	9.662	-0.079	-0.079	0.000	0.000	0.000	0.000
9	A	24	PRO	0	0.004	-0.022	12.325	0.015	0.015	0.000	0.000	0.000	0.000
10	A	25	ASP	-1	-0.864	-0.916	15.539	0.473	0.473	0.000	0.000	0.000	0.000
11	A	26	ILE	0	-0.019	-0.003	11.490	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	27	GLU	-1	-0.847	-0.933	12.882	1.515	1.515	0.000	0.000	0.000	0.000
13	A	28	GLN	0	-0.029	-0.015	14.806	-0.053	-0.053	0.000	0.000	0.000	0.000
14	A	29	SER	0	0.020	0.005	17.604	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	30	PHE	0	-0.054	-0.021	14.725	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	31	GLN	0	-0.032	-0.027	16.051	-0.156	-0.156	0.000	0.000	0.000	0.000
17	A	32	GLU	-1	-0.931	-0.950	19.183	0.380	0.380	0.000	0.000	0.000	0.000
18	A	33	ALA	0	-0.012	-0.002	19.376	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	34	LEU	0	-0.041	-0.015	17.541	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	35	SER	0	-0.114	-0.057	20.836	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	36	ILE	0	-0.035	-0.008	24.177	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	37	TYR	0	-0.053	-0.032	22.300	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	38	PRO	0	-0.009	0.003	23.413	0.036	0.036	0.000	0.000	0.000	0.000
24	A	39	GLY	0	0.075	0.039	23.417	0.009	0.009	0.000	0.000	0.000	0.000
25	A	40	LYS	1	0.860	0.937	24.055	-0.344	-0.344	0.000	0.000	0.000	0.000
26	A	41	MET	0	0.051	0.022	27.720	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	42	TYR	0	0.035	0.003	28.474	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	43	GLY	0	0.088	0.040	33.242	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.977	0.994	34.365	-0.254	-0.254	0.000	0.000	0.000	0.000
30	A	45	ASN	0	0.041	-0.015	36.680	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	46	GLU	-1	-0.873	-0.937	39.520	0.181	0.181	0.000	0.000	0.000	0.000
32	A	47	LEU	0	0.035	0.023	37.351	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	48	ILE	0	-0.005	0.004	38.140	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	49	ALA	0	0.007	0.001	42.100	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	50	ARG	1	0.972	0.990	44.210	-0.146	-0.146	0.000	0.000	0.000	0.000
36	A	51	TYR	0	0.013	0.007	43.725	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	52	ILE	0	0.021	0.002	45.266	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	53	LYS	1	0.854	0.945	48.044	-0.111	-0.111	0.000	0.000	0.000	0.000
39	A	54	LEU	0	-0.019	-0.022	47.566	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	55	ARG	1	0.937	0.984	46.853	-0.116	-0.116	0.000	0.000	0.000	0.000
41	A	56	THR	0	-0.024	-0.022	50.969	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	57	GLY	0	0.089	0.056	53.234	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	58	LYS	1	0.913	0.960	53.329	-0.094	-0.094	0.000	0.000	0.000	0.000
44	A	59	THR	0	0.044	0.017	51.358	0.003	0.003	0.000	0.000	0.000	0.000
45	A	60	ARG	1	0.936	0.973	48.233	-0.116	-0.116	0.000	0.000	0.000	0.000
46	A	61	THR	0	0.041	0.014	46.510	0.005	0.005	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.979	0.983	41.286	-0.178	-0.178	0.000	0.000	0.000	0.000
48	A	63	LYS	1	1.011	0.989	41.743	-0.178	-0.178	0.000	0.000	0.000	0.000
49	A	64	GLN	0	0.059	0.029	43.724	0.004	0.004	0.000	0.000	0.000	0.000
50	A	65	VAL	0	0.016	0.024	40.773	0.000	0.000	0.000	0.000	0.000	0.000
51	A	66	SER	0	-0.019	-0.018	39.077	0.007	0.007	0.000	0.000	0.000	0.000
52	A	67	SER	0	-0.047	-0.025	39.819	0.008	0.008	0.000	0.000	0.000	0.000
53	A	68	HIS	0	0.057	0.027	42.236	0.002	0.002	0.000	0.000	0.000	0.000
54	A	69	ILE	0	-0.028	-0.018	36.299	0.001	0.001	0.000	0.000	0.000	0.000
55	A	70	GLN	0	0.003	0.002	36.924	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	71	VAL	0	-0.018	-0.006	38.643	0.002	0.002	0.000	0.000	0.000	0.000
57	A	72	LEU	0	-0.004	-0.009	40.180	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	73	ALA	0	-0.034	0.008	35.083	0.000	0.000	0.000	0.000	0.000	0.000
59	A	74	ARG	1	0.906	0.969	36.296	-0.197	-0.197	0.000	0.000	0.000	0.000

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