FMO DATABASE

FMODB ID: 66Z2Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-155798.532995
FMO2-HF: Nuclear repulsion	140351.538797
FMO2-HF: Total energy	-15446.994198
FMO2-MP2: Total energy	-15493.422638

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.
-1.173	1.172	-0.044	-1.213	-1.087	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 : -0.042 / q_NPA : -0.036

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	0.000	0.008	3.777	-1.190	1.155	-0.044	-1.213	-1.087	0.002
4	A	10	PHE	0	-0.011	-0.024	6.952	-0.089	-0.089	0.000	0.000	0.000	0.000
5	A	11	PRO	0	0.047	0.024	10.394	0.047	0.047	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.772	-0.861	12.792	0.051	0.051	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.016	-0.015	14.019	0.012	0.012	0.000	0.000	0.000	0.000
8	A	14	VAL	0	-0.004	0.007	14.941	0.013	0.013	0.000	0.000	0.000	0.000
9	A	15	GLY	0	-0.008	-0.001	17.510	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	16	LYS	1	0.859	0.951	17.839	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	17	THR	0	0.004	-0.012	21.275	0.009	0.009	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.038	0.003	20.788	0.013	0.013	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.897	-0.943	21.393	0.142	0.142	0.000	0.000	0.000	0.000
14	A	20	GLN	0	0.060	0.037	22.251	0.007	0.007	0.000	0.000	0.000	0.000
15	A	21	ALA	0	-0.001	0.000	17.247	0.006	0.006	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.967	0.973	17.974	-0.181	-0.181	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.961	-0.957	19.559	0.143	0.143	0.000	0.000	0.000	0.000
18	A	24	TYR	0	-0.074	-0.072	13.825	0.004	0.004	0.000	0.000	0.000	0.000
19	A	25	PHE	0	0.026	-0.011	11.341	0.012	0.012	0.000	0.000	0.000	0.000
20	A	26	THR	0	-0.040	-0.032	15.920	0.041	0.041	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.014	0.000	18.669	0.001	0.001	0.000	0.000	0.000	0.000
22	A	28	HIS	0	-0.027	-0.014	14.728	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	29	TYR	0	-0.060	-0.028	10.263	0.023	0.023	0.000	0.000	0.000	0.000
24	A	30	PRO	0	0.033	0.027	13.397	0.088	0.088	0.000	0.000	0.000	0.000
25	A	31	GLN	0	0.017	0.001	10.188	-0.091	-0.091	0.000	0.000	0.000	0.000
26	A	32	TYR	0	-0.045	-0.014	6.024	0.002	0.002	0.000	0.000	0.000	0.000
27	A	33	ASN	0	-0.006	0.009	11.575	-0.156	-0.156	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.027	0.009	12.701	0.066	0.066	0.000	0.000	0.000	0.000
29	A	35	TYR	0	-0.006	-0.006	14.299	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	36	PHE	0	-0.038	-0.024	15.789	0.009	0.009	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.019	-0.026	16.302	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	38	PRO	0	-0.014	0.010	19.368	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.791	-0.882	19.565	0.091	0.091	0.000	0.000	0.000	0.000
34	A	40	GLY	0	-0.039	-0.020	21.997	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	41	SER	0	-0.110	-0.062	22.742	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	42	PRO	0	0.010	0.010	25.290	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	VAL	0	0.021	-0.006	24.978	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	44	THR	0	-0.031	-0.013	24.569	0.001	0.001	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.001	0.011	24.714	-0.007	-0.007	0.000	0.000	0.000	0.000

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