FMO DATABASE

FMODB ID: 16JZZ

Calculation Name: 2EF7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EF7

Chain ID: A

ChEMBL ID:

UniProt ID: Q96Y20

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	127
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1030957.804287
FMO2-HF: Nuclear repulsion	981092.745845
FMO2-HF: Total energy	-49865.058442
FMO2-MP2: Total energy	-50008.504818

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:1:MET)

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

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.
-7.288	-2.539	1.118	-2.279	-3.588	-0.013

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.012

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	A	3	GLU	-1	-0.896	-0.932	3.793	-2.826	-0.733	-0.002	-1.089	-1.001	0.003
4	A	4	GLU	-1	-0.773	-0.857	6.073	-0.163	-0.163	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.031	-0.016	8.089	-0.026	-0.026	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.031	-0.033	11.726	0.126	0.126	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.820	0.893	15.133	0.386	0.386	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.893	-0.942	12.176	-0.241	-0.241	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.079	-0.057	9.035	0.064	0.064	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.085	-0.029	15.219	0.031	0.031	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.970	0.993	18.684	0.170	0.170	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.063	0.023	21.167	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.023	-0.028	23.678	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.038	-0.001	25.737	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.013	0.012	28.419	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.002	-0.007	31.870	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.031	-0.015	33.713	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.024	-0.012	36.926	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.853	0.912	38.934	0.129	0.129	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.850	-0.912	40.232	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.013	0.006	41.150	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.946	0.965	43.203	0.070	0.070	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.018	0.014	43.908	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.029	-0.023	44.461	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.862	-0.939	44.286	-0.065	-0.065	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.025	-0.008	38.993	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.038	0.016	40.352	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.926	0.992	41.975	0.056	0.056	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.004	-0.004	37.447	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.020	-0.017	36.398	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.007	-0.005	37.894	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.937	-0.998	39.944	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.834	0.930	35.140	0.066	0.066	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.032	-0.005	34.584	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.040	-0.009	31.761	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.096	0.046	33.214	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.085	-0.062	30.720	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.024	0.022	32.751	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.003	-0.002	28.538	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.002	0.005	32.140	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.007	-0.013	32.117	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.789	-0.898	34.852	-0.123	-0.123	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.028	0.019	35.421	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.029	-0.021	32.221	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.897	0.964	30.874	0.188	0.188	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.004	-0.007	27.985	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.001	0.002	31.301	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.046	0.015	33.168	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.080	-0.010	29.728	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.008	0.021	33.430	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.014	-0.041	33.161	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.857	-0.943	35.822	-0.081	-0.081	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.939	0.967	36.845	0.106	0.106	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.795	-0.859	36.559	-0.124	-0.124	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.067	0.036	39.810	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.004	0.002	42.209	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.846	0.924	38.741	0.120	0.120	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.014	0.008	43.942	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.058	0.031	45.726	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.013	0.001	47.373	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.803	0.884	46.991	0.077	0.077	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.019	0.021	49.829	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.805	0.911	47.432	0.081	0.081	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.017	-0.008	50.138	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.038	0.020	49.212	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.842	-0.905	48.516	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.083	-0.047	46.015	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.872	0.933	44.678	0.092	0.092	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.047	0.015	39.512	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.834	-0.933	40.689	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.877	-0.928	41.708	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.072	-0.044	41.252	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.049	0.001	36.980	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.030	-0.013	33.577	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.006	-0.006	34.394	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.030	-0.034	29.431	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.047	0.025	30.897	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.047	-0.004	25.200	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.025	-0.019	24.861	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.005	0.005	18.560	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.920	0.970	19.930	0.439	0.439	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.751	-0.882	18.458	-0.365	-0.365	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.902	-0.957	15.817	-0.520	-0.520	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.072	-0.046	14.516	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.061	0.039	10.828	0.079	0.079	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.005	0.001	10.056	0.180	0.180	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.030	-0.047	9.696	0.258	0.258	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.025	0.015	12.485	0.128	0.128	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.009	0.003	15.349	0.104	0.104	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.010	0.006	13.812	0.091	0.091	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.021	-0.015	16.533	0.073	0.073	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.025	0.014	18.379	0.063	0.063	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.029	-0.010	19.025	0.046	0.046	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.905	0.948	17.119	0.554	0.554	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.047	-0.008	21.974	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.003	-0.009	24.292	0.029	0.029	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.056	-0.014	25.225	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.007	0.012	24.076	0.025	0.025	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.933	0.947	22.632	0.180	0.180	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.033	0.002	22.123	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.022	0.026	19.842	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.000	-0.001	22.776	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.006	0.012	20.056	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.011	22.868	0.038	0.038	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.703	-0.835	22.467	-0.270	-0.270	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.761	-0.883	23.009	-0.296	-0.296	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.789	0.886	24.390	0.261	0.261	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.033	0.012	26.762	0.019	0.019	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.076	-0.059	27.964	0.018	0.018	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.007	-0.003	26.672	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.798	0.898	23.193	0.239	0.239	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.058	0.016	23.094	0.018	0.018	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.079	-0.021	23.000	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.024	0.038	15.591	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.020	-0.051	19.092	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.027	-0.016	17.101	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.899	0.949	16.883	0.215	0.215	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.748	-0.820	15.858	-0.268	-0.268	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.003	0.001	12.961	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.023	-0.025	11.908	-0.072	-0.072	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.858	0.943	11.529	0.200	0.200	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.075	0.039	9.408	0.018	0.018	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.077	-0.042	7.495	-0.203	-0.203	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.931	-0.971	6.908	-0.559	-0.559	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.883	-0.953	7.565	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.083	-0.028	3.416	-0.142	0.324	0.018	-0.080	-0.405	0.000
127	A	127	PHE	0	-0.119	-0.053	2.513	-5.318	-3.128	1.102	-1.110	-2.182	-0.016

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