FMO DATABASE

FMODB ID: K99J3

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	OptAll
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	-264982.253012
FMO2-HF: Nuclear repulsion	241377.829942
FMO2-HF: Total energy	-23604.423069
FMO2-MP2: Total energy	-23674.07422

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.
-3.891	0.602	0.554	-2.003	-3.044	0.005

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 : -0.043 / q_NPA : -0.050

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	-0.039	-0.002	2.988	-2.057	1.890	0.527	-1.829	-2.646	0.004
4	A	19	GLU	-1	-0.891	-0.941	4.006	-0.283	-0.033	0.022	-0.097	-0.174	0.001
5	A	20	GLY	0	-0.014	-0.019	7.272	-0.435	-0.435	0.000	0.000	0.000	0.000
6	A	21	VAL	0	-0.121	-0.070	3.765	-0.263	0.033	0.005	-0.077	-0.224	0.000
7	A	22	TRP	0	-0.045	-0.018	6.244	-0.978	-0.978	0.000	0.000	0.000	0.000
8	A	23	SER	0	0.044	0.019	9.351	-0.237	-0.237	0.000	0.000	0.000	0.000
9	A	24	PRO	0	0.001	-0.020	12.057	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	25	ASP	-1	-0.825	-0.882	15.424	0.827	0.827	0.000	0.000	0.000	0.000
11	A	26	ILE	0	-0.005	0.022	11.268	-0.084	-0.084	0.000	0.000	0.000	0.000
12	A	27	GLU	-1	-0.818	-0.906	12.894	1.535	1.535	0.000	0.000	0.000	0.000
13	A	28	GLN	0	-0.092	-0.052	14.334	-0.088	-0.088	0.000	0.000	0.000	0.000
14	A	29	SER	0	-0.012	-0.023	16.746	-0.089	-0.089	0.000	0.000	0.000	0.000
15	A	30	PHE	0	-0.067	-0.026	14.287	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	31	GLN	0	-0.036	-0.040	15.764	-0.185	-0.185	0.000	0.000	0.000	0.000
17	A	32	GLU	-1	-0.885	-0.926	18.716	0.468	0.468	0.000	0.000	0.000	0.000
18	A	33	ALA	0	-0.009	0.004	18.856	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	34	LEU	0	-0.049	-0.023	17.469	-0.068	-0.068	0.000	0.000	0.000	0.000
20	A	35	SER	0	-0.109	-0.064	20.472	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	36	ILE	0	-0.036	-0.012	23.599	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	37	TYR	0	-0.057	-0.024	21.856	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	38	PRO	0	0.007	0.020	22.785	0.039	0.039	0.000	0.000	0.000	0.000
24	A	39	GLY	0	0.062	0.025	22.969	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	40	LYS	1	0.863	0.924	23.734	-0.359	-0.359	0.000	0.000	0.000	0.000
26	A	41	MET	0	-0.004	0.021	27.514	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	42	TYR	0	0.079	0.017	28.586	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	43	GLY	0	0.086	0.046	33.010	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.986	0.991	33.286	-0.250	-0.250	0.000	0.000	0.000	0.000
30	A	45	ASN	0	0.008	-0.022	36.402	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	46	GLU	-1	-0.847	-0.912	39.100	0.192	0.192	0.000	0.000	0.000	0.000
32	A	47	LEU	0	0.030	0.015	37.078	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	48	ILE	0	0.009	0.009	37.924	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	49	ALA	0	-0.018	-0.005	41.911	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	50	ARG	1	0.988	0.992	43.839	-0.157	-0.157	0.000	0.000	0.000	0.000
36	A	51	TYR	0	0.032	0.025	43.484	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	52	ILE	0	0.026	0.002	45.000	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	53	LYS	1	0.854	0.931	47.792	-0.113	-0.113	0.000	0.000	0.000	0.000
39	A	54	LEU	0	-0.010	-0.018	47.147	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	55	ARG	1	0.908	0.961	46.038	-0.121	-0.121	0.000	0.000	0.000	0.000
41	A	56	THR	0	-0.029	-0.023	50.688	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	57	GLY	0	0.070	0.049	53.386	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	58	LYS	1	0.939	0.978	53.345	-0.090	-0.090	0.000	0.000	0.000	0.000
44	A	59	THR	0	0.034	0.015	51.584	0.004	0.004	0.000	0.000	0.000	0.000
45	A	60	ARG	1	0.943	0.977	48.022	-0.112	-0.112	0.000	0.000	0.000	0.000
46	A	61	THR	0	0.044	0.018	47.088	0.006	0.006	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.938	0.953	40.527	-0.185	-0.185	0.000	0.000	0.000	0.000
48	A	63	LYS	1	1.000	0.995	41.614	-0.169	-0.169	0.000	0.000	0.000	0.000
49	A	64	GLN	0	0.074	0.034	43.555	0.003	0.003	0.000	0.000	0.000	0.000
50	A	65	VAL	0	0.034	0.019	40.701	0.000	0.000	0.000	0.000	0.000	0.000
51	A	66	SER	0	-0.019	-0.015	38.649	0.007	0.007	0.000	0.000	0.000	0.000
52	A	67	SER	0	-0.005	-0.001	39.639	0.006	0.006	0.000	0.000	0.000	0.000
53	A	68	HIS	0	0.001	0.004	42.102	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	69	ILE	0	-0.013	-0.013	36.413	0.000	0.000	0.000	0.000	0.000	0.000
55	A	70	GLN	0	0.035	0.016	37.295	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	71	VAL	0	-0.024	0.008	38.937	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	72	LEU	0	-0.001	-0.014	39.907	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	73	ALA	0	-0.039	-0.001	35.144	0.000	0.000	0.000	0.000	0.000	0.000
59	A	74	ARG	1	0.885	0.948	36.099	-0.176	-0.176	0.000	0.000	0.000	0.000

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