FMO DATABASE

FMODB ID: L75J9

Calculation Name: 2AZE-C-Xray540

Preferred Name: Transcription factor E2F1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2AZE

Chain ID: C

ChEMBL ID: CHEMBL4382

UniProt ID: Q01094

Base Structure: X-ray

Registration Date: 2025-07-11

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

DOI:

Apendix: None

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	82
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-152816.209974
FMO2-HF: Nuclear repulsion	135593.766563
FMO2-HF: Total energy	-17222.443412
FMO2-MP2: Total energy	-17271.457756

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(C:829:SER)

Summations of interaction energy for fragment #1(C:829:SER)

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.
0.819	0.817	5.431	-3.001	-2.427	0

Interaction energy analysis for fragmet #1(C:829:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.071 / q_NPA : 0.038

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].
4	C	830	ARG	1	0.832	1.051	3.822	-0.276	0.096	0.003	-0.179	-0.196
5	C	831	ILE	0	0.017	-0.125	3.820	0.355	1.924	-0.019	-0.832	-0.718
6	C	831	ILE	0	-0.042	0.121	4.656	-0.174	-0.085	-0.001	-0.009	-0.078
7	C	832	LEU	0	0.120	-0.088	6.711	-0.712	-0.712	0.000	0.000	0.000
8	C	832	LEU	0	-0.071	0.108	9.897	-0.007	-0.007	0.000	0.000	0.000
9	C	833	VAL	0	-0.026	-0.154	10.206	0.178	0.178	0.000	0.000	0.000
10	C	833	VAL	0	-0.016	0.120	11.659	0.007	0.007	0.000	0.000	0.000
11	C	834	SER	0	0.025	-0.075	13.501	-0.088	-0.088	0.000	0.000	0.000
12	C	834	SER	0	0.017	0.092	17.602	0.001	0.001	0.000	0.000	0.000
13	C	835	ILE	0	0.037	-0.110	17.130	0.042	0.042	0.000	0.000	0.000
14	C	835	ILE	0	-0.086	0.124	16.612	-0.005	-0.005	0.000	0.000	0.000
15	C	836	GLY	0	0.055	-0.111	19.358	-0.052	-0.052	0.000	0.000	0.000
16	C	837	GLU	0	0.189	0.024	19.616	-0.028	-0.028	0.000	0.000	0.000
17	C	837	GLU	-1	-1.000	-0.813	17.118	0.707	0.707	0.000	0.000	0.000
18	C	838	SER	0	-0.039	-0.124	20.435	0.038	0.038	0.000	0.000	0.000
19	C	838	SER	0	0.000	0.098	24.521	-0.011	-0.011	0.000	0.000	0.000
20	C	839	PHE	0	0.045	-0.101	21.030	-0.019	-0.019	0.000	0.000	0.000
21	C	839	PHE	0	-0.058	0.113	21.230	-0.001	-0.001	0.000	0.000	0.000
22	C	840	GLY	0	0.055	-0.071	17.106	0.031	0.031	0.000	0.000	0.000
23	C	841	THR	0	0.063	0.031	15.535	0.138	0.138	0.000	0.000	0.000
24	C	841	THR	0	-0.044	0.069	16.242	0.008	0.008	0.000	0.000	0.000
25	C	842	SER	0	0.090	-0.067	14.918	0.083	0.083	0.000	0.000	0.000
26	C	842	SER	0	-0.024	0.078	18.464	-0.018	-0.018	0.000	0.000	0.000
27	C	843	GLU	0	0.084	-0.104	15.360	-0.003	-0.003	0.000	0.000	0.000
28	C	843	GLU	-1	-0.904	-0.821	15.620	0.665	0.665	0.000	0.000	0.000
29	C	844	LYS	0	-0.039	-0.127	11.610	0.148	0.148	0.000	0.000	0.000
30	C	844	LYS	1	0.829	1.037	11.591	-0.996	-0.996	0.000	0.000	0.000
31	C	845	PHE	0	0.042	-0.105	10.525	0.300	0.300	0.000	0.000	0.000
32	C	845	PHE	0	-0.027	0.105	12.799	-0.031	-0.031	0.000	0.000	0.000
33	C	846	GLN	0	0.111	-0.083	11.646	0.004	0.004	0.000	0.000	0.000
34	C	846	GLN	0	-0.056	0.126	14.024	-0.035	-0.035	0.000	0.000	0.000
35	C	847	LYS	0	0.122	-0.066	9.678	-0.163	-0.163	0.000	0.000	0.000
36	C	847	LYS	1	0.855	1.044	8.701	-1.549	-1.549	0.000	0.000	0.000
37	C	848	ILE	0	0.063	-0.084	7.159	0.467	0.467	0.000	0.000	0.000
38	C	848	ILE	0	-0.090	0.089	7.493	0.017	0.017	0.000	0.000	0.000
39	C	849	ASN	0	0.089	-0.113	7.966	-0.128	-0.128	0.000	0.000	0.000
40	C	849	ASN	0	-0.131	0.050	12.107	-0.043	-0.043	0.000	0.000	0.000
41	C	850	GLN	0	0.130	-0.052	9.636	-0.239	-0.239	0.000	0.000	0.000
42	C	850	GLN	0	-0.123	0.068	8.882	-0.085	-0.085	0.000	0.000	0.000
43	C	851	MET	0	0.095	-0.104	4.921	-0.457	-0.418	-0.002	-0.008	-0.029
44	C	851	MET	0	-0.142	0.085	2.795	2.532	0.461	5.450	-1.973	-1.406
45	C	852	VAL	0	-0.025	-0.108	5.940	-0.526	-0.526	0.000	0.000	0.000
46	C	852	VAL	0	-0.088	0.100	7.361	-0.038	-0.038	0.000	0.000	0.000
47	C	853	CYS	0	0.098	-0.114	7.824	-0.210	-0.210	0.000	0.000	0.000
48	C	853	CYS	0	-0.146	0.088	10.307	-0.012	-0.012	0.000	0.000	0.000
49	C	854	ASN	0	0.162	-0.051	9.910	-0.065	-0.065	0.000	0.000	0.000
50	C	854	ASN	0	-0.154	0.041	9.826	-0.120	-0.120	0.000	0.000	0.000
51	C	855	SER	0	-0.010	-0.100	9.726	-0.211	-0.211	0.000	0.000	0.000
52	C	855	SER	0	-0.035	0.068	11.939	0.038	0.038	0.000	0.000	0.000
53	C	856	ASP	0	0.109	-0.084	12.046	0.008	0.008	0.000	0.000	0.000
54	C	856	ASP	-1	-0.945	-0.819	13.256	-0.378	-0.378	0.000	0.000	0.000
55	C	857	ARG	0	0.089	-0.079	11.807	0.078	0.078	0.000	0.000	0.000
56	C	857	ARG	1	0.763	1.022	8.175	1.141	1.141	0.000	0.000	0.000
57	C	858	VAL	0	0.051	-0.134	11.037	-0.282	-0.282	0.000	0.000	0.000
58	C	858	VAL	0	-0.075	0.113	10.196	-0.005	-0.005	0.000	0.000	0.000
59	C	859	LEU	0	0.063	-0.127	12.479	0.140	0.140	0.000	0.000	0.000
60	C	859	LEU	0	-0.046	0.130	13.636	-0.002	-0.002	0.000	0.000	0.000
61	C	860	LYS	0	0.075	-0.092	15.142	-0.028	-0.028	0.000	0.000	0.000
62	C	860	LYS	1	0.911	1.089	17.755	0.406	0.406	0.000	0.000	0.000
63	C	861	ARG	0	0.063	-0.114	18.016	-0.017	-0.017	0.000	0.000	0.000
64	C	861	ARG	1	0.808	1.026	17.397	0.413	0.413	0.000	0.000	0.000
65	C	862	SER	0	0.012	-0.096	19.563	0.029	0.029	0.000	0.000	0.000
66	C	862	SER	0	-0.042	0.086	22.343	-0.006	-0.006	0.000	0.000	0.000
67	C	863	ALA	0	0.144	-0.093	23.012	-0.023	-0.023	0.000	0.000	0.000
68	C	863	ALA	0	-0.050	0.120	26.586	0.005	0.005	0.000	0.000	0.000
69	C	864	GLU	0	0.000	-0.141	25.926	0.007	0.007	0.000	0.000	0.000
70	C	864	GLU	-1	-0.863	-0.756	26.478	-0.260	-0.260	0.000	0.000	0.000
71	C	865	GLY	0	0.012	-0.100	25.471	-0.020	-0.020	0.000	0.000	0.000
72	C	866	SER	0	-0.043	0.006	23.878	-0.023	-0.023	0.000	0.000	0.000
73	C	866	SER	0	-0.043	0.066	23.175	-0.007	-0.007	0.000	0.000	0.000
74	C	867	ASN	0	0.136	-0.071	24.927	0.019	0.019	0.000	0.000	0.000
75	C	867	ASN	0	-0.125	0.076	26.646	0.010	0.010	0.000	0.000	0.000
76	C	868	PRO	0	-0.017	-0.106	25.963	-0.013	-0.013	0.000	0.000	0.000
77	C	869	PRO	0	0.026	0.006	24.865	0.009	0.009	0.000	0.000	0.000
78	C	870	LYS	0	0.117	0.034	27.339	0.006	0.006	0.000	0.000	0.000
79	C	870	LYS	1	0.858	1.049	30.136	0.143	0.143	0.000	0.000	0.000
80	C	871	PRO	0	0.006	-0.106	30.502	0.002	0.002	0.000	0.000	0.000
81	C	872	LEU	0	-0.038	-0.001	31.584	0.010	0.010	0.000	0.000	0.000
82	C	872	LEU	0	0.034	0.023	30.620	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:829:SER)