FMO DATABASE

FMODB ID: 1JZZZ

Calculation Name: 2E7V-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E7V

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VHK8

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	121
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-983819.902552
FMO2-HF: Nuclear repulsion	935848.944772
FMO2-HF: Total energy	-47970.957779
FMO2-MP2: Total energy	-48111.762447

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:44:ACE )

Summations of interaction energy for fragment #1(A:44:ACE )

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.
4.639	5.76	0.005	-0.616	-0.511	0.001

Interaction energy analysis for fragmet #1(A:44:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.110 / q_NPA : 0.049

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	46	LYS	1	0.900	0.963	3.849	1.340	2.195	-0.006	-0.466	-0.383	0.000
4	A	47	ALA	0	0.022	0.002	7.286	0.004	0.004	0.000	0.000	0.000	0.000
5	A	48	TYR	0	-0.049	-0.024	10.047	0.004	0.004	0.000	0.000	0.000	0.000
6	A	49	PHE	0	0.048	0.012	13.515	0.009	0.009	0.000	0.000	0.000	0.000
7	A	50	TYR	0	-0.072	-0.060	15.955	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	51	HIS	0	0.040	0.024	19.977	0.007	0.007	0.000	0.000	0.000	0.000
9	A	52	SER	0	-0.055	-0.029	23.394	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	53	SER	0	0.016	0.006	26.765	0.002	0.002	0.000	0.000	0.000	0.000
11	A	54	PHE	0	-0.045	-0.023	25.737	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	55	GLN	0	0.064	0.026	31.360	0.005	0.005	0.000	0.000	0.000	0.000
13	A	56	ILE	0	-0.049	-0.038	31.844	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	57	LEU	0	0.015	0.000	35.548	0.003	0.003	0.000	0.000	0.000	0.000
15	A	58	ASN	0	-0.022	-0.034	38.352	0.001	0.001	0.000	0.000	0.000	0.000
16	A	59	VAL	0	-0.015	0.005	37.795	0.002	0.002	0.000	0.000	0.000	0.000
17	A	60	GLU	-1	-0.929	-0.953	40.866	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	61	TYR	0	-0.073	-0.101	38.337	0.000	0.000	0.000	0.000	0.000	0.000
19	A	62	THR	0	0.053	0.023	42.127	0.002	0.002	0.000	0.000	0.000	0.000
20	A	63	GLU	-1	-0.829	-0.937	42.491	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	64	ALA	0	-0.001	0.022	41.442	0.000	0.000	0.000	0.000	0.000	0.000
22	A	65	LEU	0	-0.027	-0.002	37.427	0.000	0.000	0.000	0.000	0.000	0.000
23	A	66	ASN	0	0.023	0.056	37.834	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	67	SER	0	-0.054	-0.022	37.949	0.000	0.000	0.000	0.000	0.000	0.000
25	A	68	PRO	0	0.026	-0.008	32.633	0.000	0.000	0.000	0.000	0.000	0.000
26	A	69	ALA	0	-0.063	-0.036	34.266	0.001	0.001	0.000	0.000	0.000	0.000
27	A	70	THR	0	0.002	0.000	36.408	0.001	0.001	0.000	0.000	0.000	0.000
28	A	71	HIS	0	0.052	0.024	36.746	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	72	GLU	-1	-0.817	-0.923	37.064	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	73	TYR	0	0.016	0.035	31.227	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	74	ARG	1	0.899	0.925	32.429	0.007	0.007	0.000	0.000	0.000	0.000
32	A	75	THR	0	0.016	0.015	32.138	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	76	LEU	0	0.024	0.023	33.382	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	77	SER	0	-0.028	-0.037	29.508	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	78	GLU	-1	-0.923	-0.949	28.544	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	79	ARG	1	0.939	0.979	28.680	0.034	0.034	0.000	0.000	0.000	0.000
37	A	80	ILE	0	0.021	-0.001	27.883	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	81	GLU	-1	-0.842	-0.921	24.718	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	82	ALA	0	0.002	0.016	24.555	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	83	MET	0	0.005	0.023	25.943	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	84	ILE	0	0.024	0.015	22.211	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	85	THR	0	-0.093	-0.079	20.438	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	86	ASP	-1	-0.874	-0.939	21.789	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	87	GLU	-1	-0.836	-0.898	23.974	-0.083	-0.083	0.000	0.000	0.000	0.000
45	A	88	PHE	0	-0.054	-0.054	18.766	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	89	ARG	1	0.905	0.974	15.279	0.090	0.090	0.000	0.000	0.000	0.000
47	A	90	GLY	0	0.030	0.037	20.411	0.000	0.000	0.000	0.000	0.000	0.000
48	A	91	SER	0	0.015	0.001	20.007	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	92	SER	0	-0.004	-0.014	19.340	0.000	0.000	0.000	0.000	0.000	0.000
50	A	93	LEU	0	-0.051	-0.030	15.299	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	94	LYS	1	0.935	0.987	15.668	0.109	0.109	0.000	0.000	0.000	0.000
52	A	95	SER	0	-0.028	-0.006	11.796	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	96	GLU	-1	-0.868	-0.958	10.952	-0.448	-0.448	0.000	0.000	0.000	0.000
54	A	97	PHE	0	0.067	0.039	12.026	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	98	ILE	0	-0.133	-0.069	9.816	0.013	0.013	0.000	0.000	0.000	0.000
56	A	99	ARG	1	0.988	0.972	13.917	0.073	0.073	0.000	0.000	0.000	0.000
57	A	100	THR	0	-0.058	-0.040	17.474	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	101	HIS	0	0.005	0.004	20.584	0.012	0.012	0.000	0.000	0.000	0.000
59	A	102	VAL	0	0.053	0.035	23.532	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	103	VAL	0	-0.085	-0.046	24.880	0.004	0.004	0.000	0.000	0.000	0.000
61	A	104	LYS	1	0.930	0.947	27.347	0.037	0.037	0.000	0.000	0.000	0.000
62	A	105	LEU	0	0.016	0.043	31.061	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	106	ARG	1	0.725	0.804	32.472	0.049	0.049	0.000	0.000	0.000	0.000
64	A	107	LYS	1	0.998	1.011	36.362	0.025	0.025	0.000	0.000	0.000	0.000
65	A	108	GLU	-1	-0.920	-0.964	37.015	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	109	GLY	0	0.003	0.009	40.816	0.000	0.000	0.000	0.000	0.000	0.000
67	A	110	THR	0	0.013	-0.007	44.408	0.001	0.001	0.000	0.000	0.000	0.000
68	A	111	GLY	0	0.067	0.048	41.444	0.001	0.001	0.000	0.000	0.000	0.000
69	A	112	VAL	0	0.004	-0.005	35.711	0.000	0.000	0.000	0.000	0.000	0.000
70	A	113	VAL	0	0.008	0.019	33.205	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	114	ALA	0	0.015	0.016	30.459	0.002	0.002	0.000	0.000	0.000	0.000
72	A	115	ASP	-1	-0.787	-0.819	28.477	-0.058	-0.058	0.000	0.000	0.000	0.000
73	A	116	VAL	0	0.036	0.016	23.711	0.002	0.002	0.000	0.000	0.000	0.000
74	A	117	VAL	0	-0.005	0.000	19.621	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	118	MET	0	-0.008	0.001	18.987	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	119	LYS	1	0.920	0.975	11.452	0.111	0.111	0.000	0.000	0.000	0.000
77	A	120	PHE	0	0.025	0.013	12.915	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	121	ARG	1	0.909	0.971	7.007	0.259	0.259	0.000	0.000	0.000	0.000
79	A	122	SER	0	0.023	-0.013	8.117	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	123	SER	0	0.037	0.017	7.004	-0.520	-0.520	0.000	0.000	0.000	0.000
81	A	124	LYS	1	0.931	0.955	3.597	2.530	2.796	0.011	-0.150	-0.128	0.001
82	A	125	ARG	1	0.982	0.991	8.909	0.462	0.462	0.000	0.000	0.000	0.000
83	A	126	ASN	0	0.054	0.002	11.629	0.040	0.040	0.000	0.000	0.000	0.000
84	A	127	ASN	0	0.140	0.100	13.232	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	128	ARG	1	1.076	1.049	15.788	0.158	0.158	0.000	0.000	0.000	0.000
86	A	129	LYS	1	0.879	0.927	17.205	0.191	0.191	0.000	0.000	0.000	0.000
87	A	130	VAL	0	0.096	0.049	16.652	0.015	0.015	0.000	0.000	0.000	0.000
88	A	131	MET	0	0.000	0.022	13.129	0.012	0.012	0.000	0.000	0.000	0.000
89	A	132	LYS	1	0.973	0.989	16.985	0.153	0.153	0.000	0.000	0.000	0.000
90	A	133	THR	0	0.014	0.006	20.435	0.012	0.012	0.000	0.000	0.000	0.000
91	A	134	ARG	1	0.847	0.918	13.734	0.343	0.343	0.000	0.000	0.000	0.000
92	A	135	ILE	0	0.014	0.004	17.541	0.012	0.012	0.000	0.000	0.000	0.000
93	A	136	GLN	0	0.049	0.012	21.080	0.008	0.008	0.000	0.000	0.000	0.000
94	A	137	SER	0	-0.050	-0.034	23.815	0.017	0.017	0.000	0.000	0.000	0.000
95	A	138	VAL	0	-0.017	0.014	21.240	0.005	0.005	0.000	0.000	0.000	0.000
96	A	139	LEU	0	0.019	-0.006	23.892	0.008	0.008	0.000	0.000	0.000	0.000
97	A	140	ARG	1	0.925	0.977	26.422	0.106	0.106	0.000	0.000	0.000	0.000
98	A	141	ARG	1	0.780	0.873	24.587	0.095	0.095	0.000	0.000	0.000	0.000
99	A	142	LEU	0	-0.012	-0.001	26.875	0.004	0.004	0.000	0.000	0.000	0.000
100	A	143	SER	0	-0.086	-0.045	30.655	0.005	0.005	0.000	0.000	0.000	0.000
101	A	144	SER	0	0.018	0.003	33.265	0.000	0.000	0.000	0.000	0.000	0.000
102	A	145	SER	0	0.019	0.011	36.624	0.001	0.001	0.000	0.000	0.000	0.000
103	A	146	GLY	0	-0.037	-0.011	34.789	0.000	0.000	0.000	0.000	0.000	0.000
104	A	147	ASN	0	-0.061	-0.024	34.082	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	148	LEU	0	-0.046	-0.012	28.076	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	149	GLU	-1	-0.759	-0.879	31.613	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	150	ILE	0	0.014	-0.012	28.237	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	151	ALA	0	0.045	0.030	32.458	0.003	0.003	0.000	0.000	0.000	0.000
109	A	152	PRO	0	-0.055	-0.026	34.076	0.000	0.000	0.000	0.000	0.000	0.000
110	A	153	SER	0	0.032	0.008	35.213	0.001	0.001	0.000	0.000	0.000	0.000
111	A	154	ASN	0	-0.012	0.004	36.567	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	155	GLU	-1	-0.905	-0.949	39.972	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	156	ILE	0	-0.018	0.001	43.673	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	157	THR	0	0.017	0.002	45.924	0.001	0.001	0.000	0.000	0.000	0.000
115	A	158	SER	0	-0.031	-0.008	48.641	0.001	0.001	0.000	0.000	0.000	0.000
116	A	159	LEU	0	0.015	-0.013	49.129	0.000	0.000	0.000	0.000	0.000	0.000
117	A	160	THR	0	-0.054	-0.014	50.010	0.001	0.001	0.000	0.000	0.000	0.000
118	A	161	ASP	-1	-0.902	-0.952	44.270	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	162	GLN	0	-0.046	-0.025	45.931	0.001	0.001	0.000	0.000	0.000	0.000
120	A	163	ASP	-1	-0.933	-0.964	41.297	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	164	NME	0	-0.079	-0.029	39.817	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:ACE )