FMO DATABASE

FMODB ID: JQG69

Calculation Name: 3EJ9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EJ9

Chain ID: B

ChEMBL ID:

UniProt ID: Q9EV84

Base Structure: X-ray

Registration Date: 2023-09-23

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-273943.602803
FMO2-HF: Nuclear repulsion	251331.400591
FMO2-HF: Total energy	-22612.202212
FMO2-MP2: Total energy	-22677.886821

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(B:1:PRO)

Summations of interaction energy for fragment #1(B:1:PRO)

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.
-12.849	-6.177	11.368	-6.615	-11.425	-0.039

Interaction energy analysis for fragmet #1(B:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.019

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	B	3	ILE	0	-0.006	0.006	3.254	-0.671	1.435	0.051	-0.866	-1.292	0.001
4	B	4	GLU	-1	-0.824	-0.904	5.683	-0.267	-0.267	0.000	0.000	0.000	0.000
5	B	5	CYS	0	-0.047	-0.025	9.458	0.098	0.098	0.000	0.000	0.000	0.000
6	B	6	HIS	0	0.006	-0.005	11.828	-0.007	-0.007	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.042	-0.027	15.170	0.009	0.009	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.082	0.046	17.792	0.005	0.005	0.000	0.000	0.000	0.000
9	B	9	THR	0	-0.066	-0.046	21.047	-0.014	-0.014	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.020	0.008	23.046	0.010	0.010	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.022	-0.001	18.671	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	12	SER	0	0.030	0.007	22.666	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.055	0.010	20.675	-0.016	-0.016	0.000	0.000	0.000	0.000
14	B	14	ALA	0	0.029	0.021	19.720	-0.025	-0.025	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.832	0.902	16.508	0.237	0.237	0.000	0.000	0.000	0.000
16	B	16	LYS	1	0.867	0.933	16.732	0.172	0.172	0.000	0.000	0.000	0.000
17	B	17	GLN	0	0.015	-0.002	15.150	-0.041	-0.041	0.000	0.000	0.000	0.000
18	B	18	GLN	0	-0.046	-0.018	14.792	-0.042	-0.042	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.004	0.010	12.968	-0.025	-0.025	0.000	0.000	0.000	0.000
20	B	20	ILE	0	0.031	0.015	9.762	-0.029	-0.029	0.000	0.000	0.000	0.000
21	B	21	ARG	1	0.891	0.932	9.827	0.269	0.269	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.757	-0.867	11.340	-0.370	-0.370	0.000	0.000	0.000	0.000
23	B	23	VAL	0	0.026	0.013	6.561	0.003	0.003	0.000	0.000	0.000	0.000
24	B	24	ILE	0	0.011	0.017	6.465	-0.062	-0.062	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.819	-0.885	7.522	-0.497	-0.497	0.000	0.000	0.000	0.000
26	B	26	VAL	0	0.026	0.003	8.943	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	THR	0	0.002	0.012	3.048	-0.491	0.091	0.149	-0.144	-0.587	0.000
28	B	28	ASN	0	-0.059	-0.044	5.673	0.115	0.115	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.758	0.853	6.896	0.507	0.507	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.070	-0.041	7.898	0.109	0.109	0.000	0.000	0.000	0.000
31	B	31	ILE	0	-0.016	-0.009	2.349	-0.146	-0.110	1.144	-0.226	-0.954	0.000
32	B	32	GLY	0	0.010	0.013	6.091	0.007	0.007	0.000	0.000	0.000	0.000
33	B	33	SER	0	-0.027	-0.005	2.789	-1.925	-0.391	0.578	-0.713	-1.399	-0.005
34	B	34	ASP	-1	-0.739	-0.853	4.820	-0.736	-0.732	-0.001	-0.010	0.008	0.000
35	B	35	PRO	0	0.046	-0.003	4.803	-0.697	-0.615	-0.001	-0.002	-0.078	0.000
36	B	36	LYS	1	0.789	0.879	6.641	0.389	0.389	0.000	0.000	0.000	0.000
37	B	37	ILE	0	-0.021	-0.001	2.432	-0.874	0.321	1.018	-0.537	-1.676	0.000
38	B	38	ILE	0	-0.052	-0.005	1.927	-10.245	-10.113	8.417	-3.974	-4.575	-0.035
39	B	39	ASN	0	-0.038	-0.009	3.092	2.434	3.442	0.014	-0.121	-0.903	0.000
40	B	40	VAL	0	-0.018	-0.022	4.642	-0.003	-0.010	-0.001	-0.022	0.031	0.000
41	B	41	LEU	0	-0.012	0.006	7.242	0.122	0.122	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.031	-0.013	10.659	0.038	0.038	0.000	0.000	0.000	0.000
43	B	43	VAL	0	0.011	0.001	13.531	0.012	0.012	0.000	0.000	0.000	0.000
44	B	44	GLU	-1	-0.791	-0.875	16.415	-0.162	-0.162	0.000	0.000	0.000	0.000
45	B	45	HIS	0	-0.020	-0.014	17.804	0.018	0.018	0.000	0.000	0.000	0.000
46	B	46	ALA	0	0.000	-0.004	22.187	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.860	-0.951	23.906	-0.069	-0.069	0.000	0.000	0.000	0.000
48	B	48	ALA	0	-0.031	-0.022	25.819	0.006	0.006	0.000	0.000	0.000	0.000
49	B	49	ASN	0	-0.052	-0.016	24.218	0.009	0.009	0.000	0.000	0.000	0.000
50	B	50	MET	0	-0.037	-0.004	20.546	0.002	0.002	0.000	0.000	0.000	0.000
51	B	51	SER	0	-0.004	-0.017	22.715	0.004	0.004	0.000	0.000	0.000	0.000
52	B	52	ILE	0	0.012	0.001	19.144	0.005	0.005	0.000	0.000	0.000	0.000
53	B	53	SER	0	-0.049	-0.048	22.625	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.032	0.024	24.577	0.001	0.001	0.000	0.000	0.000	0.000
55	B	55	ARG	1	0.922	0.976	24.177	0.008	0.008	0.000	0.000	0.000	0.000
56	B	56	ILE	0	0.064	0.053	27.360	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	57	HIS	0	0.032	0.013	27.480	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	58	GLY	0	-0.014	-0.008	29.400	0.001	0.001	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-1.006	-0.991	32.419	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:PRO)