FMO DATABASE

FMODB ID: M9K3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-152244.039327
FMO2-HF: Nuclear repulsion	135022.170414
FMO2-HF: Total energy	-17221.868913
FMO2-MP2: Total energy	-17270.889597

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.
-1.074	0.333	2.902	-2.247	-2.06	0.003

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 : 0.090 / 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

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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].
4	C	830	ARG	1	0.849	1.061	3.844	-0.291	0.082	0.003	-0.173	-0.202	0.000
5	C	831	ILE	0	0.031	-0.107	3.820	0.412	2.001	-0.020	-0.857	-0.712	0.001
6	C	831	ILE	0	-0.044	0.112	4.718	-0.232	-0.146	-0.001	-0.007	-0.078	0.000
7	C	832	LEU	0	0.124	-0.095	6.727	-0.718	-0.718	0.000	0.000	0.000	0.000
8	C	832	LEU	0	-0.074	0.116	9.944	-0.002	-0.002	0.000	0.000	0.000	0.000
9	C	833	VAL	0	-0.049	-0.151	10.206	0.172	0.172	0.000	0.000	0.000	0.000
10	C	833	VAL	0	-0.036	0.116	11.678	0.006	0.006	0.000	0.000	0.000	0.000
11	C	834	SER	0	0.052	-0.078	13.522	-0.082	-0.082	0.000	0.000	0.000	0.000
12	C	834	SER	0	0.011	0.099	17.460	0.004	0.004	0.000	0.000	0.000	0.000
13	C	835	ILE	0	0.036	-0.115	17.146	0.039	0.039	0.000	0.000	0.000	0.000
14	C	835	ILE	0	-0.073	0.118	16.690	-0.005	-0.005	0.000	0.000	0.000	0.000
15	C	836	GLY	0	0.045	-0.108	19.370	-0.051	-0.051	0.000	0.000	0.000	0.000
16	C	837	GLU	0	0.118	-0.007	19.613	-0.030	-0.030	0.000	0.000	0.000	0.000
17	C	837	GLU	-1	-1.034	-0.833	18.583	0.539	0.539	0.000	0.000	0.000	0.000
18	C	838	SER	0	-0.006	-0.082	20.463	0.033	0.033	0.000	0.000	0.000	0.000
19	C	838	SER	0	0.006	0.095	24.568	-0.016	-0.016	0.000	0.000	0.000	0.000
20	C	839	PHE	0	0.064	-0.120	21.066	-0.020	-0.020	0.000	0.000	0.000	0.000
21	C	839	PHE	0	-0.042	0.129	21.104	0.001	0.001	0.000	0.000	0.000	0.000
22	C	840	GLY	0	0.047	-0.068	17.105	0.036	0.036	0.000	0.000	0.000	0.000
23	C	841	THR	0	0.016	0.011	15.567	0.130	0.130	0.000	0.000	0.000	0.000
24	C	841	THR	0	-0.007	0.064	16.191	0.007	0.007	0.000	0.000	0.000	0.000
25	C	842	SER	0	0.067	-0.060	14.943	0.076	0.076	0.000	0.000	0.000	0.000
26	C	842	SER	0	-0.002	0.082	18.494	-0.015	-0.015	0.000	0.000	0.000	0.000
27	C	843	GLU	0	0.140	-0.087	15.395	-0.012	-0.012	0.000	0.000	0.000	0.000
28	C	843	GLU	-1	-0.996	-0.835	15.534	0.622	0.622	0.000	0.000	0.000	0.000
29	C	844	LYS	0	-0.016	-0.129	11.641	0.120	0.120	0.000	0.000	0.000	0.000
30	C	844	LYS	1	0.909	1.080	11.251	-1.170	-1.170	0.000	0.000	0.000	0.000
31	C	845	PHE	0	0.072	-0.128	10.552	0.275	0.275	0.000	0.000	0.000	0.000
32	C	845	PHE	0	-0.027	0.121	12.703	-0.025	-0.025	0.000	0.000	0.000	0.000
33	C	846	GLN	0	0.090	-0.086	11.660	-0.009	-0.009	0.000	0.000	0.000	0.000
34	C	846	GLN	0	-0.079	0.118	14.054	-0.052	-0.052	0.000	0.000	0.000	0.000
35	C	847	LYS	0	0.103	-0.069	9.695	-0.163	-0.163	0.000	0.000	0.000	0.000
36	C	847	LYS	1	0.854	1.032	8.745	-1.514	-1.514	0.000	0.000	0.000	0.000
37	C	848	ILE	0	0.074	-0.084	7.178	0.394	0.394	0.000	0.000	0.000	0.000
38	C	848	ILE	0	-0.082	0.088	7.685	0.019	0.019	0.000	0.000	0.000	0.000
39	C	849	ASN	0	0.103	-0.100	7.968	-0.153	-0.153	0.000	0.000	0.000	0.000
40	C	849	ASN	0	-0.129	0.064	12.115	-0.026	-0.026	0.000	0.000	0.000	0.000
41	C	850	GLN	0	0.139	-0.061	9.651	-0.226	-0.226	0.000	0.000	0.000	0.000
42	C	850	GLN	0	-0.132	0.069	8.615	-0.097	-0.097	0.000	0.000	0.000	0.000
43	C	851	MET	0	0.081	-0.107	4.876	-0.396	-0.358	-0.002	-0.007	-0.029	0.000
44	C	851	MET	0	-0.137	0.083	2.905	1.042	0.363	2.922	-1.203	-1.039	0.002
45	C	852	VAL	0	-0.030	-0.114	5.927	-0.516	-0.516	0.000	0.000	0.000	0.000
46	C	852	VAL	0	-0.081	0.097	7.385	-0.029	-0.029	0.000	0.000	0.000	0.000
47	C	853	CYS	0	0.094	-0.111	7.805	-0.178	-0.178	0.000	0.000	0.000	0.000
48	C	853	CYS	0	-0.155	0.098	10.267	-0.003	-0.003	0.000	0.000	0.000	0.000
49	C	854	ASN	0	0.188	-0.043	9.887	-0.043	-0.043	0.000	0.000	0.000	0.000
50	C	854	ASN	0	-0.134	0.051	9.874	-0.120	-0.120	0.000	0.000	0.000	0.000
51	C	855	SER	0	0.010	-0.083	9.698	-0.207	-0.207	0.000	0.000	0.000	0.000
52	C	855	SER	0	-0.037	0.066	11.879	0.036	0.036	0.000	0.000	0.000	0.000
53	C	856	ASP	0	0.150	-0.083	12.011	0.004	0.004	0.000	0.000	0.000	0.000
54	C	856	ASP	-1	-1.015	-0.846	13.268	-0.392	-0.392	0.000	0.000	0.000	0.000
55	C	857	ARG	0	0.037	-0.095	11.770	0.079	0.079	0.000	0.000	0.000	0.000
56	C	857	ARG	1	0.766	1.022	7.807	1.145	1.145	0.000	0.000	0.000	0.000
57	C	858	VAL	0	0.052	-0.113	11.102	-0.272	-0.272	0.000	0.000	0.000	0.000
58	C	858	VAL	0	-0.060	0.102	10.420	-0.006	-0.006	0.000	0.000	0.000	0.000
59	C	859	LEU	0	0.075	-0.132	12.549	0.132	0.132	0.000	0.000	0.000	0.000
60	C	859	LEU	0	-0.047	0.135	13.691	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	860	LYS	0	0.064	-0.097	15.203	-0.027	-0.027	0.000	0.000	0.000	0.000
62	C	860	LYS	1	0.907	1.093	18.045	0.383	0.383	0.000	0.000	0.000	0.000
63	C	861	ARG	0	0.102	-0.105	18.080	-0.013	-0.013	0.000	0.000	0.000	0.000
64	C	861	ARG	1	0.854	1.065	17.235	0.422	0.422	0.000	0.000	0.000	0.000
65	C	862	SER	0	0.036	-0.105	19.620	0.028	0.028	0.000	0.000	0.000	0.000
66	C	862	SER	0	-0.001	0.116	22.762	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	863	ALA	0	0.092	-0.104	23.065	-0.023	-0.023	0.000	0.000	0.000	0.000
68	C	863	ALA	0	-0.056	0.123	26.647	0.005	0.005	0.000	0.000	0.000	0.000
69	C	864	GLU	0	0.006	-0.117	25.976	0.007	0.007	0.000	0.000	0.000	0.000
70	C	864	GLU	-1	-0.916	-0.813	27.039	-0.248	-0.248	0.000	0.000	0.000	0.000
71	C	865	GLY	0	-0.006	-0.108	25.510	-0.019	-0.019	0.000	0.000	0.000	0.000
72	C	866	SER	0	0.003	-0.008	23.976	-0.024	-0.024	0.000	0.000	0.000	0.000
73	C	866	SER	0	-0.080	0.062	23.005	0.003	0.003	0.000	0.000	0.000	0.000
74	C	867	ASN	0	0.131	-0.068	24.963	0.018	0.018	0.000	0.000	0.000	0.000
75	C	867	ASN	0	-0.121	0.068	26.666	0.011	0.011	0.000	0.000	0.000	0.000
76	C	868	PRO	0	-0.042	-0.105	25.991	-0.013	-0.013	0.000	0.000	0.000	0.000
77	C	869	PRO	0	0.026	0.006	24.848	0.010	0.010	0.000	0.000	0.000	0.000
78	C	870	LYS	0	0.116	0.025	27.367	0.005	0.005	0.000	0.000	0.000	0.000
79	C	870	LYS	1	0.859	1.057	30.271	0.139	0.139	0.000	0.000	0.000	0.000
80	C	871	PRO	0	0.009	-0.101	30.527	0.002	0.002	0.000	0.000	0.000	0.000
81	C	872	LEU	0	-0.038	-0.002	31.604	0.010	0.010	0.000	0.000	0.000	0.000
82	C	872	LEU	0	0.032	0.022	30.239	0.000	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)