FMO DATABASE

FMODB ID: 224QR

Calculation Name: 1EGP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EGP

Chain ID: A

ChEMBL ID:

UniProt ID: P01051

Base Structure: X-ray

Registration Date: 2023-03-13

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	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	39
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-155732.5012
FMO2-HF: Nuclear repulsion	140285.828544
FMO2-HF: Total energy	-15446.672656
FMO2-MP2: Total energy	-15493.078014

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(A:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-1.299	1.145	-0.048	-1.267	-1.13	0.002

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.029

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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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	A	9	SER	0	-0.005	-0.001	3.777	-1.150	1.294	-0.048	-1.267	-1.130	0.002
4	A	10	PHE	0	0.011	-0.007	6.918	-0.053	-0.053	0.000	0.000	0.000	0.000
5	A	11	PRO	0	0.042	0.020	10.062	0.049	0.049	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.819	-0.890	12.561	0.014	0.014	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.015	-0.009	14.036	0.015	0.015	0.000	0.000	0.000	0.000
8	A	14	VAL	0	-0.004	0.003	14.893	0.014	0.014	0.000	0.000	0.000	0.000
9	A	15	GLY	0	-0.001	0.001	17.476	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	16	LYS	1	0.874	0.967	18.449	-0.087	-0.087	0.000	0.000	0.000	0.000
11	A	17	THR	0	0.052	0.029	21.239	0.010	0.010	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.030	-0.004	20.752	0.013	0.013	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.929	-0.976	21.354	0.145	0.145	0.000	0.000	0.000	0.000
14	A	20	GLN	0	0.070	0.042	21.952	0.007	0.007	0.000	0.000	0.000	0.000
15	A	21	ALA	0	-0.024	-0.010	17.238	0.005	0.005	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.970	0.972	17.933	-0.185	-0.185	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.943	-0.962	19.518	0.143	0.143	0.000	0.000	0.000	0.000
18	A	24	TYR	0	-0.086	-0.059	13.588	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	25	PHE	0	0.034	-0.018	11.128	0.007	0.007	0.000	0.000	0.000	0.000
20	A	26	THR	0	-0.034	-0.007	15.920	0.043	0.043	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.026	-0.010	18.669	0.001	0.001	0.000	0.000	0.000	0.000
22	A	28	HIS	0	-0.030	-0.013	14.682	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	29	TYR	0	-0.089	-0.043	10.035	0.031	0.031	0.000	0.000	0.000	0.000
24	A	30	PRO	0	0.042	0.028	13.380	0.089	0.089	0.000	0.000	0.000	0.000
25	A	31	GLN	0	0.014	-0.006	10.198	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	32	TYR	0	-0.036	-0.003	5.880	-0.159	-0.159	0.000	0.000	0.000	0.000
27	A	33	ASN	0	-0.034	-0.008	11.575	-0.163	-0.163	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.042	0.016	12.573	0.071	0.071	0.000	0.000	0.000	0.000
29	A	35	TYR	0	-0.002	0.001	14.317	-0.100	-0.100	0.000	0.000	0.000	0.000
30	A	36	PHE	0	-0.035	-0.026	15.759	0.009	0.009	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.031	-0.035	16.162	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	38	PRO	0	-0.008	0.006	19.343	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.837	-0.917	19.150	0.093	0.093	0.000	0.000	0.000	0.000
34	A	40	GLY	0	-0.020	-0.014	21.977	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	41	SER	0	-0.098	-0.032	22.671	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	42	PRO	0	0.014	0.008	25.166	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	VAL	0	0.043	0.013	24.943	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	44	THR	0	-0.053	-0.037	24.729	0.001	0.001	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.004	0.021	24.805	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)