FMO DATABASE

FMODB ID: NNQVQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-273606.564022
FMO2-HF: Nuclear repulsion	250994.425808
FMO2-HF: Total energy	-22612.138214
FMO2-MP2: Total energy	-22677.822722

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.
-10.212	-9.292	20.182	-9.494	-11.603	-0.048

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 : -0.001 / q_NPA : -0.024

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	-0.009	-0.001	2.941	-0.843	1.478	0.096	-0.919	-1.498	0.001
4	B	4	GLU	-1	-0.824	-0.909	5.484	-0.296	-0.296	0.000	0.000	0.000	0.000
5	B	5	CYS	0	-0.068	-0.034	9.161	0.091	0.091	0.000	0.000	0.000	0.000
6	B	6	HIS	0	0.021	0.015	11.678	-0.014	-0.014	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.021	-0.018	15.114	0.014	0.014	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.079	0.044	17.730	0.005	0.005	0.000	0.000	0.000	0.000
9	B	9	THR	0	-0.043	-0.024	21.071	-0.013	-0.013	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.035	0.014	23.033	0.008	0.008	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.019	0.006	18.563	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	12	SER	0	0.027	0.007	22.544	-0.005	-0.005	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.063	0.010	20.935	-0.016	-0.016	0.000	0.000	0.000	0.000
14	B	14	ALA	0	0.023	0.014	19.973	-0.026	-0.026	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.893	0.952	16.756	0.240	0.240	0.000	0.000	0.000	0.000
16	B	16	LYS	1	0.864	0.923	16.957	0.180	0.180	0.000	0.000	0.000	0.000
17	B	17	GLN	0	0.015	0.004	15.351	-0.044	-0.044	0.000	0.000	0.000	0.000
18	B	18	GLN	0	-0.062	-0.029	15.138	-0.038	-0.038	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.004	0.012	12.903	-0.022	-0.022	0.000	0.000	0.000	0.000
20	B	20	ILE	0	0.034	0.019	10.170	-0.035	-0.035	0.000	0.000	0.000	0.000
21	B	21	ARG	1	0.887	0.931	10.266	0.255	0.255	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.780	-0.896	11.466	-0.404	-0.404	0.000	0.000	0.000	0.000
23	B	23	VAL	0	0.021	0.012	6.572	0.003	0.003	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.002	0.008	6.728	-0.112	-0.112	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.816	-0.892	7.559	-0.501	-0.501	0.000	0.000	0.000	0.000
26	B	26	VAL	0	0.030	0.005	8.656	0.021	0.021	0.000	0.000	0.000	0.000
27	B	27	THR	0	-0.003	0.013	2.971	-0.584	0.088	0.217	-0.166	-0.723	0.000
28	B	28	ASN	0	-0.072	-0.050	5.543	0.120	0.120	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.784	0.878	7.044	0.510	0.510	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.085	-0.044	7.395	0.093	0.093	0.000	0.000	0.000	0.000
31	B	31	ILE	0	-0.019	-0.021	2.190	-0.014	-0.163	1.424	-0.279	-0.996	0.000
32	B	32	GLY	0	0.012	0.018	6.564	0.078	0.078	0.000	0.000	0.000	0.000
33	B	33	SER	0	-0.041	-0.013	2.937	-1.876	-0.399	0.367	-0.647	-1.196	-0.004
34	B	34	ASP	-1	-0.752	-0.863	4.969	-0.633	-0.641	-0.001	-0.007	0.017	0.000
35	B	35	PRO	0	0.053	-0.004	5.026	-0.481	-0.402	-0.001	-0.001	-0.076	0.000
36	B	36	LYS	1	0.816	0.902	6.406	0.198	0.198	0.000	0.000	0.000	0.000
37	B	37	ILE	0	-0.033	-0.003	2.769	-1.206	0.259	0.282	-0.575	-1.172	0.000
38	B	38	ILE	0	-0.042	-0.002	1.762	-7.048	-12.845	17.777	-6.748	-5.232	-0.045
39	B	39	ASN	0	-0.059	-0.013	3.153	2.301	3.214	0.022	-0.134	-0.800	0.000
40	B	40	VAL	0	0.003	-0.007	5.061	-0.131	-0.184	-0.001	-0.018	0.073	0.000
41	B	41	LEU	0	-0.015	0.008	7.560	0.155	0.155	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.026	-0.010	10.641	0.048	0.048	0.000	0.000	0.000	0.000
43	B	43	VAL	0	0.015	0.002	13.266	0.020	0.020	0.000	0.000	0.000	0.000
44	B	44	GLU	-1	-0.822	-0.905	16.116	-0.177	-0.177	0.000	0.000	0.000	0.000
45	B	45	HIS	0	-0.023	-0.022	17.524	0.021	0.021	0.000	0.000	0.000	0.000
46	B	46	ALA	0	-0.005	-0.011	21.920	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.846	-0.947	24.139	-0.075	-0.075	0.000	0.000	0.000	0.000
48	B	48	ALA	0	-0.038	-0.021	25.755	0.005	0.005	0.000	0.000	0.000	0.000
49	B	49	ASN	0	-0.062	-0.022	24.276	0.010	0.010	0.000	0.000	0.000	0.000
50	B	50	MET	0	-0.039	0.002	20.345	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	SER	0	-0.002	-0.013	22.486	0.003	0.003	0.000	0.000	0.000	0.000
52	B	52	ILE	0	0.006	0.000	18.798	0.007	0.007	0.000	0.000	0.000	0.000
53	B	53	SER	0	-0.038	-0.048	22.130	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.030	0.015	24.022	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	ARG	1	0.928	0.988	23.610	0.016	0.016	0.000	0.000	0.000	0.000
56	B	56	ILE	0	0.047	0.047	27.087	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	57	HIS	0	0.044	0.014	27.725	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	GLY	0	-0.028	-0.010	29.600	0.002	0.002	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.994	-0.988	32.606	-0.011	-0.011	0.000	0.000	0.000	0.000

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