FMO DATABASE

FMODB ID: 9M5G2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-153206.431305
FMO2-HF: Nuclear repulsion	135983.779996
FMO2-HF: Total energy	-17222.651309
FMO2-MP2: Total energy	-17271.657216

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.
-0.52	-0.738	5.402	-2.742	-2.442	0.001

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 : 0.053 / q_NPA : 0.027

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	0.841	1.043	3.857	-0.562	-0.235	0.002	-0.157	-0.172	0.000
5	C	831	ILE	0	0.066	-0.112	3.874	-0.712	1.078	-0.016	-1.014	-0.760	0.000
6	C	831	ILE	0	-0.046	0.110	4.533	-0.122	-0.040	-0.001	-0.009	-0.071	0.000
7	C	832	LEU	0	0.085	-0.091	6.395	-0.794	-0.794	0.000	0.000	0.000	0.000
8	C	832	LEU	0	-0.059	0.106	9.666	-0.003	-0.003	0.000	0.000	0.000	0.000
9	C	833	VAL	0	-0.052	-0.138	10.065	0.207	0.207	0.000	0.000	0.000	0.000
10	C	833	VAL	0	-0.017	0.113	11.199	0.005	0.005	0.000	0.000	0.000	0.000
11	C	834	SER	0	0.051	-0.067	13.332	-0.081	-0.081	0.000	0.000	0.000	0.000
12	C	834	SER	0	-0.002	0.092	17.502	-0.001	-0.001	0.000	0.000	0.000	0.000
13	C	835	ILE	0	0.042	-0.105	17.065	0.026	0.026	0.000	0.000	0.000	0.000
14	C	835	ILE	0	-0.079	0.121	16.340	-0.005	-0.005	0.000	0.000	0.000	0.000
15	C	836	GLY	0	0.048	-0.125	19.361	-0.049	-0.049	0.000	0.000	0.000	0.000
16	C	837	GLU	0	0.120	0.013	19.402	-0.029	-0.029	0.000	0.000	0.000	0.000
17	C	837	GLU	-1	-0.921	-0.785	16.861	0.752	0.752	0.000	0.000	0.000	0.000
18	C	838	SER	0	0.005	-0.101	20.060	0.041	0.041	0.000	0.000	0.000	0.000
19	C	838	SER	0	0.000	0.097	24.194	-0.009	-0.009	0.000	0.000	0.000	0.000
20	C	839	PHE	0	0.055	-0.100	20.718	-0.029	-0.029	0.000	0.000	0.000	0.000
21	C	839	PHE	0	-0.043	0.112	21.196	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	840	GLY	0	0.045	-0.071	16.867	0.037	0.037	0.000	0.000	0.000	0.000
23	C	841	THR	0	0.051	0.001	15.189	0.143	0.143	0.000	0.000	0.000	0.000
24	C	841	THR	0	-0.060	0.066	15.951	0.012	0.012	0.000	0.000	0.000	0.000
25	C	842	SER	0	0.065	-0.079	14.717	0.055	0.055	0.000	0.000	0.000	0.000
26	C	842	SER	0	-0.026	0.083	18.057	-0.019	-0.019	0.000	0.000	0.000	0.000
27	C	843	GLU	0	0.054	-0.106	14.820	-0.026	-0.026	0.000	0.000	0.000	0.000
28	C	843	GLU	-1	-0.892	-0.808	15.208	0.623	0.623	0.000	0.000	0.000	0.000
29	C	844	LYS	0	-0.013	-0.131	11.032	0.153	0.153	0.000	0.000	0.000	0.000
30	C	844	LYS	1	0.764	0.998	11.184	-0.939	-0.939	0.000	0.000	0.000	0.000
31	C	845	PHE	0	0.064	-0.100	10.066	0.258	0.258	0.000	0.000	0.000	0.000
32	C	845	PHE	0	-0.030	0.107	12.304	-0.020	-0.020	0.000	0.000	0.000	0.000
33	C	846	GLN	0	0.120	-0.074	11.226	-0.030	-0.030	0.000	0.000	0.000	0.000
34	C	846	GLN	0	-0.063	0.120	13.455	-0.041	-0.041	0.000	0.000	0.000	0.000
35	C	847	LYS	0	0.112	-0.068	9.078	-0.208	-0.208	0.000	0.000	0.000	0.000
36	C	847	LYS	1	0.855	1.048	8.103	-1.470	-1.470	0.000	0.000	0.000	0.000
37	C	848	ILE	0	0.128	-0.072	6.717	0.462	0.462	0.000	0.000	0.000	0.000
38	C	848	ILE	0	-0.102	0.086	7.112	0.002	0.002	0.000	0.000	0.000	0.000
39	C	849	ASN	0	0.093	-0.085	7.753	-0.240	-0.240	0.000	0.000	0.000	0.000
40	C	849	ASN	0	-0.139	0.047	11.857	-0.056	-0.056	0.000	0.000	0.000	0.000
41	C	850	GLN	0	0.145	-0.076	9.384	-0.263	-0.263	0.000	0.000	0.000	0.000
42	C	850	GLN	0	-0.112	0.077	8.695	-0.024	-0.024	0.000	0.000	0.000	0.000
43	C	851	MET	0	0.077	-0.103	4.736	-0.364	-0.316	-0.002	-0.014	-0.033	0.000
44	C	851	MET	0	-0.148	0.087	2.767	2.417	-0.048	5.419	-1.548	-1.406	0.001
45	C	852	VAL	0	-0.017	-0.111	5.768	-0.740	-0.740	0.000	0.000	0.000	0.000
46	C	852	VAL	0	-0.093	0.093	7.455	-0.035	-0.035	0.000	0.000	0.000	0.000
47	C	853	CYS	0	0.092	-0.117	8.045	-0.164	-0.164	0.000	0.000	0.000	0.000
48	C	853	CYS	0	-0.136	0.102	10.175	0.014	0.014	0.000	0.000	0.000	0.000
49	C	854	ASN	0	0.158	-0.054	9.918	0.007	0.007	0.000	0.000	0.000	0.000
50	C	854	ASN	0	-0.147	0.046	9.640	-0.152	-0.152	0.000	0.000	0.000	0.000
51	C	855	SER	0	-0.006	-0.121	9.807	-0.304	-0.304	0.000	0.000	0.000	0.000
52	C	855	SER	0	0.000	0.096	12.321	0.055	0.055	0.000	0.000	0.000	0.000
53	C	856	ASP	0	0.026	-0.089	12.142	-0.009	-0.009	0.000	0.000	0.000	0.000
54	C	856	ASP	-1	-0.897	-0.827	13.541	-0.585	-0.585	0.000	0.000	0.000	0.000
55	C	857	ARG	0	0.106	-0.074	11.723	0.097	0.097	0.000	0.000	0.000	0.000
56	C	857	ARG	1	0.784	1.039	8.233	1.487	1.487	0.000	0.000	0.000	0.000
57	C	858	VAL	0	0.016	-0.147	10.980	-0.301	-0.301	0.000	0.000	0.000	0.000
58	C	858	VAL	0	-0.086	0.122	10.161	-0.021	-0.021	0.000	0.000	0.000	0.000
59	C	859	LEU	0	0.100	-0.112	12.645	0.177	0.177	0.000	0.000	0.000	0.000
60	C	859	LEU	0	-0.031	0.123	13.999	-0.003	-0.003	0.000	0.000	0.000	0.000
61	C	860	LYS	0	0.058	-0.087	15.157	-0.056	-0.056	0.000	0.000	0.000	0.000
62	C	860	LYS	1	0.870	1.064	16.470	0.612	0.612	0.000	0.000	0.000	0.000
63	C	861	ARG	0	0.035	-0.117	17.954	-0.002	-0.002	0.000	0.000	0.000	0.000
64	C	861	ARG	1	0.787	1.014	17.583	0.463	0.463	0.000	0.000	0.000	0.000
65	C	862	SER	0	0.086	-0.073	19.849	0.033	0.033	0.000	0.000	0.000	0.000
66	C	862	SER	0	-0.073	0.067	22.692	-0.006	-0.006	0.000	0.000	0.000	0.000
67	C	863	ALA	0	0.128	-0.091	23.239	-0.029	-0.029	0.000	0.000	0.000	0.000
68	C	863	ALA	0	-0.065	0.110	26.545	0.006	0.006	0.000	0.000	0.000	0.000
69	C	864	GLU	0	0.028	-0.117	25.872	0.004	0.004	0.000	0.000	0.000	0.000
70	C	864	GLU	-1	-0.839	-0.758	26.508	-0.294	-0.294	0.000	0.000	0.000	0.000
71	C	865	GLY	0	-0.010	-0.114	25.427	-0.025	-0.025	0.000	0.000	0.000	0.000
72	C	866	SER	0	-0.048	0.015	23.937	-0.025	-0.025	0.000	0.000	0.000	0.000
73	C	866	SER	0	-0.035	0.059	23.290	-0.010	-0.010	0.000	0.000	0.000	0.000
74	C	867	ASN	0	0.155	-0.061	25.098	0.020	0.020	0.000	0.000	0.000	0.000
75	C	867	ASN	0	-0.124	0.076	26.627	0.010	0.010	0.000	0.000	0.000	0.000
76	C	868	PRO	0	-0.027	-0.101	25.728	-0.017	-0.017	0.000	0.000	0.000	0.000
77	C	869	PRO	0	0.021	0.002	24.778	0.009	0.009	0.000	0.000	0.000	0.000
78	C	870	LYS	0	0.107	0.029	27.193	0.005	0.005	0.000	0.000	0.000	0.000
79	C	870	LYS	1	0.871	1.054	30.247	0.154	0.154	0.000	0.000	0.000	0.000
80	C	871	PRO	0	0.025	-0.094	30.341	0.001	0.001	0.000	0.000	0.000	0.000
81	C	872	LEU	0	-0.078	-0.018	32.071	0.008	0.008	0.000	0.000	0.000	0.000
82	C	872	LEU	0	0.055	0.027	30.663	0.001	0.001	0.000	0.000	0.000	0.000

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