FMO DATABASE

FMODB ID: R91J8

Calculation Name: 2AZE-C-Xray372

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: 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	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	44
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-152824.330674
FMO2-HF: Nuclear repulsion	135593.766563
FMO2-HF: Total energy	-17230.564111
FMO2-MP2: Total energy	-17279.776852

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.
-0.208	-0.091000000000001	4.588	-2.181	-2.523	-0.007

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 : 0.009 / q_NPA : -0.011

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	C	831	ILE	0	0.008	0.011	3.820	0.477	2.163	-0.022	-0.790	-0.873	0.000
4	C	832	LEU	0	0.000	0.009	6.711	-0.482	-0.482	0.000	0.000	0.000	0.000
5	C	833	VAL	0	-0.014	-0.015	10.206	0.140	0.140	0.000	0.000	0.000	0.000
6	C	834	SER	0	0.044	0.022	13.501	-0.077	-0.077	0.000	0.000	0.000	0.000
7	C	835	ILE	0	-0.012	-0.009	16.612	0.026	0.026	0.000	0.000	0.000	0.000
8	C	836	GLY	0	0.020	0.000	19.358	-0.016	-0.016	0.000	0.000	0.000	0.000
9	C	837	GLU	-1	-0.901	-0.929	17.118	0.187	0.187	0.000	0.000	0.000	0.000
10	C	838	SER	0	0.009	0.008	20.435	0.011	0.011	0.000	0.000	0.000	0.000
11	C	839	PHE	0	0.022	0.013	21.030	0.005	0.005	0.000	0.000	0.000	0.000
12	C	840	GLY	0	0.046	0.030	17.106	-0.001	-0.001	0.000	0.000	0.000	0.000
13	C	841	THR	0	0.011	-0.008	15.535	0.060	0.060	0.000	0.000	0.000	0.000
14	C	842	SER	0	0.059	0.034	14.918	0.025	0.025	0.000	0.000	0.000	0.000
15	C	843	GLU	-1	-0.833	-0.926	15.360	0.316	0.316	0.000	0.000	0.000	0.000
16	C	844	LYS	1	0.813	0.901	11.591	-0.233	-0.233	0.000	0.000	0.000	0.000
17	C	845	PHE	0	0.012	0.003	10.525	0.083	0.083	0.000	0.000	0.000	0.000
18	C	846	GLN	0	0.035	0.035	11.646	0.016	0.016	0.000	0.000	0.000	0.000
19	C	847	LYS	1	0.947	0.965	8.701	-0.764	-0.764	0.000	0.000	0.000	0.000
20	C	848	ILE	0	-0.008	0.001	7.159	0.249	0.249	0.000	0.000	0.000	0.000
21	C	849	ASN	0	-0.013	-0.037	7.966	-0.076	-0.076	0.000	0.000	0.000	0.000
22	C	850	GLN	0	-0.008	0.002	8.882	-0.076	-0.076	0.000	0.000	0.000	0.000
23	C	851	MET	0	-0.069	-0.034	2.795	0.400	-1.169	4.610	-1.391	-1.650	-0.007
24	C	852	VAL	0	-0.043	-0.014	5.940	0.088	0.088	0.000	0.000	0.000	0.000
25	C	853	CYS	0	-0.051	-0.001	7.824	-0.089	-0.089	0.000	0.000	0.000	0.000
26	C	854	ASN	0	-0.007	-0.013	9.826	0.051	0.051	0.000	0.000	0.000	0.000
27	C	855	SER	0	-0.016	-0.025	9.663	0.139	0.139	0.000	0.000	0.000	0.000
28	C	856	ASP	-1	-0.842	-0.895	11.621	0.376	0.376	0.000	0.000	0.000	0.000
29	C	857	ARG	1	0.859	0.926	7.580	-1.073	-1.073	0.000	0.000	0.000	0.000
30	C	858	VAL	0	-0.024	-0.012	9.229	0.013	0.013	0.000	0.000	0.000	0.000
31	C	859	LEU	0	0.005	0.008	11.548	-0.014	-0.014	0.000	0.000	0.000	0.000
32	C	860	LYS	1	0.975	0.980	14.174	-0.114	-0.114	0.000	0.000	0.000	0.000
33	C	861	ARG	1	0.877	0.933	16.320	0.103	0.103	0.000	0.000	0.000	0.000
34	C	862	SER	0	0.028	-0.007	18.500	0.017	0.017	0.000	0.000	0.000	0.000
35	C	863	ALA	0	-0.017	0.003	21.969	-0.016	-0.016	0.000	0.000	0.000	0.000
36	C	864	GLU	-1	-0.821	-0.885	24.868	-0.045	-0.045	0.000	0.000	0.000	0.000
37	C	865	GLY	0	0.027	0.006	24.520	0.000	0.000	0.000	0.000	0.000	0.000
38	C	866	SER	0	-0.105	-0.049	22.170	-0.016	-0.016	0.000	0.000	0.000	0.000
39	C	867	ASN	0	0.033	0.011	23.941	0.016	0.016	0.000	0.000	0.000	0.000
40	C	868	PRO	0	-0.009	0.001	24.989	-0.012	-0.012	0.000	0.000	0.000	0.000
41	C	869	PRO	0	0.013	0.006	23.869	0.001	0.001	0.000	0.000	0.000	0.000
42	C	870	LYS	1	0.960	0.971	26.373	0.095	0.095	0.000	0.000	0.000	0.000
43	C	871	PRO	0	0.025	0.008	29.562	-0.004	-0.004	0.000	0.000	0.000	0.000
44	C	872	LEU	0	-0.001	0.017	29.759	0.006	0.006	0.000	0.000	0.000	0.000

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