FMO DATABASE

FMODB ID: ZYMKN

Calculation Name: 2EPI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EPI

Chain ID: A

ChEMBL ID:

UniProt ID: Q58452

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	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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-688284.971597
FMO2-HF: Nuclear repulsion	650257.875755
FMO2-HF: Total energy	-38027.095842
FMO2-MP2: Total energy	-38139.293395

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:2:ILE)

Summations of interaction energy for fragment #1(A:2:ILE)

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.
-3.077	0.439	0.072	-1.573	-2.015	0.001

Interaction energy analysis for fragmet #1(A:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.021

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

Sort

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	A	4	MET	0	-0.009	0.004	2.679	-1.881	1.246	0.070	-1.409	-1.788	0.002
4	A	5	ARG	1	0.801	0.879	3.775	-0.321	0.068	0.002	-0.164	-0.227	-0.001
5	A	6	LYS	1	0.843	0.914	6.088	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.026	-0.007	8.908	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.008	0.001	12.427	0.043	0.043	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.010	-0.011	15.984	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.872	-0.921	18.441	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.006	-0.002	21.015	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.042	0.024	23.731	0.012	0.012	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.024	-0.015	25.735	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.008	0.003	29.399	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.009	0.010	33.062	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.041	-0.029	35.142	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.077	0.036	38.407	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.908	0.956	40.693	0.031	0.031	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.033	0.015	43.457	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.008	-0.004	43.200	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.028	-0.004	40.555	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.055	0.035	35.788	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.038	0.020	35.281	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.951	0.974	34.553	0.024	0.024	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.030	0.006	33.291	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.035	0.021	30.242	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.962	0.978	29.647	0.012	0.012	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.778	0.872	29.581	0.047	0.047	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.036	0.019	26.638	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.002	0.001	25.268	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.876	-0.932	24.741	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.041	-0.009	22.465	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.046	0.004	20.640	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.821	0.905	19.846	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.799	0.898	20.734	0.080	0.080	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.066	-0.051	15.786	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.939	-0.952	12.129	0.262	0.262	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.045	-0.030	13.285	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.850	0.922	14.747	-0.147	-0.147	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.029	-0.034	17.770	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.893	-0.940	20.976	0.043	0.043	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.027	-0.014	23.551	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	43	ASN	0	0.025	0.022	26.325	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.005	-0.021	29.121	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.033	-0.014	30.569	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.004	0.007	27.320	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.044	-0.029	22.520	0.007	0.007	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.005	0.001	19.991	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.005	0.001	17.331	0.011	0.011	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.741	-0.874	13.369	0.097	0.097	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.045	0.017	11.359	0.050	0.050	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.716	-0.876	7.046	-1.041	-1.041	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.003	-0.002	9.320	0.056	0.056	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.880	-0.943	9.163	-0.775	-0.775	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.858	-0.923	10.901	-0.275	-0.275	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.013	0.011	13.298	0.060	0.060	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.027	-0.006	13.626	0.046	0.046	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.812	0.898	10.684	0.519	0.519	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.047	0.029	17.177	0.030	0.030	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.044	-0.019	19.018	0.023	0.023	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.980	0.987	20.361	0.192	0.192	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.776	-0.838	21.358	-0.077	-0.077	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.029	0.032	23.159	0.015	0.015	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.032	0.032	25.021	0.011	0.011	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.045	-0.055	25.141	0.007	0.007	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.023	-0.024	26.429	0.009	0.009	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.036	-0.013	28.959	0.008	0.008	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.030	-0.017	30.469	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.058	-0.024	31.429	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.851	-0.904	33.217	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.085	-0.035	35.231	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.855	-0.920	36.257	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.926	0.956	35.492	0.055	0.055	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.004	0.010	30.686	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.038	-0.007	31.429	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.013	-0.023	26.503	0.008	0.008	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.048	-0.026	26.163	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.023	0.017	18.333	0.005	0.005	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.848	0.924	21.484	0.071	0.071	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.030	0.006	15.049	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.868	-0.908	16.980	-0.092	-0.092	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.799	-0.861	10.395	-0.508	-0.508	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.789	0.863	13.625	0.081	0.081	0.000	0.000	0.000	0.000
83	A	84	LYS	1	1.010	0.992	11.715	0.223	0.223	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.791	-0.857	12.708	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.915	0.949	14.423	0.042	0.042	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.761	-0.858	11.693	0.160	0.160	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.003	0.007	10.579	0.024	0.024	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.018	-0.021	13.075	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.040	0.006	15.302	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.843	-0.896	18.345	0.115	0.115	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.879	0.927	16.279	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.811	0.881	18.545	0.048	0.048	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.053	0.025	20.977	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.894	0.928	21.925	-0.090	-0.090	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.092	-0.032	22.592	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.054	-0.028	24.564	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.012	0.005	27.213	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-1.004	-0.994	27.305	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ILE)