FMO DATABASE

FMODB ID: QY83Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-153214.534245
FMO2-HF: Nuclear repulsion	135983.779996
FMO2-HF: Total energy	-17230.754249
FMO2-MP2: Total energy	-17279.958399

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.
-1.033	-1.006	4.737	-2.084	-2.682	-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 : -0.015

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	0.013	0.015	3.874	-0.241	1.703	-0.020	-0.977	-0.948	-0.001
4	C	832	LEU	0	-0.002	0.003	6.395	-0.646	-0.646	0.000	0.000	0.000	0.000
5	C	833	VAL	0	-0.020	-0.016	10.065	0.168	0.168	0.000	0.000	0.000	0.000
6	C	834	SER	0	0.052	0.028	13.332	-0.086	-0.086	0.000	0.000	0.000	0.000
7	C	835	ILE	0	-0.020	-0.008	16.340	0.023	0.023	0.000	0.000	0.000	0.000
8	C	836	GLY	0	0.012	-0.007	19.361	-0.015	-0.015	0.000	0.000	0.000	0.000
9	C	837	GLU	-1	-0.823	-0.886	16.861	0.244	0.244	0.000	0.000	0.000	0.000
10	C	838	SER	0	-0.007	0.005	20.060	0.015	0.015	0.000	0.000	0.000	0.000
11	C	839	PHE	0	0.039	0.019	20.718	0.000	0.000	0.000	0.000	0.000	0.000
12	C	840	GLY	0	0.039	0.025	16.867	0.003	0.003	0.000	0.000	0.000	0.000
13	C	841	THR	0	-0.021	-0.035	15.189	0.067	0.067	0.000	0.000	0.000	0.000
14	C	842	SER	0	0.036	0.022	14.717	0.007	0.007	0.000	0.000	0.000	0.000
15	C	843	GLU	-1	-0.835	-0.921	14.820	0.340	0.340	0.000	0.000	0.000	0.000
16	C	844	LYS	1	0.755	0.874	11.032	-0.232	-0.232	0.000	0.000	0.000	0.000
17	C	845	PHE	0	0.037	0.008	10.066	0.076	0.076	0.000	0.000	0.000	0.000
18	C	846	GLN	0	0.028	0.028	11.226	0.004	0.004	0.000	0.000	0.000	0.000
19	C	847	LYS	1	0.952	0.970	8.103	-0.869	-0.869	0.000	0.000	0.000	0.000
20	C	848	ILE	0	0.011	0.006	6.717	0.265	0.265	0.000	0.000	0.000	0.000
21	C	849	ASN	0	0.000	-0.016	7.753	-0.101	-0.101	0.000	0.000	0.000	0.000
22	C	850	GLN	0	-0.006	-0.008	8.695	-0.107	-0.107	0.000	0.000	0.000	0.000
23	C	851	MET	0	-0.072	-0.026	2.767	0.270	-1.647	4.757	-1.107	-1.734	-0.006
24	C	852	VAL	0	-0.046	-0.017	5.768	0.076	0.076	0.000	0.000	0.000	0.000
25	C	853	CYS	0	-0.046	-0.006	8.045	-0.060	-0.060	0.000	0.000	0.000	0.000
26	C	854	ASN	0	-0.008	-0.001	9.560	0.117	0.117	0.000	0.000	0.000	0.000
27	C	855	SER	0	0.016	-0.019	9.144	0.096	0.096	0.000	0.000	0.000	0.000
28	C	856	ASP	-1	-0.854	-0.910	11.260	0.380	0.380	0.000	0.000	0.000	0.000
29	C	857	ARG	1	0.875	0.945	7.355	-0.966	-0.966	0.000	0.000	0.000	0.000
30	C	858	VAL	0	-0.036	-0.012	9.213	-0.021	-0.021	0.000	0.000	0.000	0.000
31	C	859	LEU	0	0.018	0.009	11.744	0.006	0.006	0.000	0.000	0.000	0.000
32	C	860	LYS	1	0.937	0.960	14.179	-0.034	-0.034	0.000	0.000	0.000	0.000
33	C	861	ARG	1	0.866	0.913	16.582	0.183	0.183	0.000	0.000	0.000	0.000
34	C	862	SER	0	0.034	0.012	18.861	0.016	0.016	0.000	0.000	0.000	0.000
35	C	863	ALA	0	-0.027	0.005	22.287	-0.019	-0.019	0.000	0.000	0.000	0.000
36	C	864	GLU	-1	-0.797	-0.877	24.911	-0.095	-0.095	0.000	0.000	0.000	0.000
37	C	865	GLY	0	0.005	-0.007	24.558	-0.007	-0.007	0.000	0.000	0.000	0.000
38	C	866	SER	0	-0.086	-0.039	22.434	-0.022	-0.022	0.000	0.000	0.000	0.000
39	C	867	ASN	0	0.031	0.015	24.267	0.020	0.020	0.000	0.000	0.000	0.000
40	C	868	PRO	0	-0.003	0.005	24.894	-0.015	-0.015	0.000	0.000	0.000	0.000
41	C	869	PRO	0	0.009	0.003	23.889	0.001	0.001	0.000	0.000	0.000	0.000
42	C	870	LYS	1	0.954	0.966	26.343	0.126	0.126	0.000	0.000	0.000	0.000
43	C	871	PRO	0	0.047	0.020	29.495	-0.004	-0.004	0.000	0.000	0.000	0.000
44	C	872	LEU	0	-0.016	0.005	29.885	0.004	0.004	0.000	0.000	0.000	0.000

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