FMO DATABASE

FMODB ID: MNL9Z

Calculation Name: 2II7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2II7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YSC3

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	112
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-848752.571105
FMO2-HF: Nuclear repulsion	805193.6212
FMO2-HF: Total energy	-43558.949905
FMO2-MP2: Total energy	-43687.470089

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:SER)

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

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.
-23.401	-29.233	21.839	-9.761	-6.246	-0.076

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.042

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	3	SER	0	-0.013	-0.001	3.817	-1.490	0.310	-0.014	-0.813	-0.973	0.003
4	A	4	ILE	0	-0.019	-0.021	5.476	-0.254	-0.129	-0.001	-0.009	-0.115	0.000
5	A	5	GLY	0	0.017	0.008	8.668	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.852	0.923	12.191	-0.173	-0.173	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.050	0.031	12.540	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.011	-0.001	14.572	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.041	-0.024	15.037	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.044	0.019	20.249	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.040	-0.007	23.291	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.027	-0.019	26.532	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.873	-0.940	29.677	0.051	0.051	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.018	0.006	29.814	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.000	-0.019	31.851	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.037	-0.016	32.176	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.021	0.016	35.316	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	25	PRO	0	-0.010	-0.016	37.514	0.000	0.000	0.000	0.000	0.000	0.000
19	A	26	GLN	0	0.000	-0.011	31.756	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	27	PHE	0	-0.012	0.000	31.999	0.002	0.002	0.000	0.000	0.000	0.000
21	A	28	ILE	0	0.039	0.035	33.078	0.002	0.002	0.000	0.000	0.000	0.000
22	A	29	SER	0	0.029	0.032	29.061	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	30	HIS	0	0.007	-0.018	29.647	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	31	GLU	-1	-0.754	-0.849	28.721	0.059	0.059	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.024	-0.024	23.488	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	33	VAL	0	0.004	0.018	20.481	0.007	0.007	0.000	0.000	0.000	0.000
27	A	34	CYS	0	-0.039	-0.010	19.053	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	35	ILE	0	0.028	0.006	14.651	0.012	0.012	0.000	0.000	0.000	0.000
29	A	36	LEU	0	-0.022	-0.009	10.395	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	37	ASN	0	-0.004	-0.010	8.183	0.097	0.097	0.000	0.000	0.000	0.000
31	A	38	ALA	0	-0.017	-0.014	6.552	-0.099	-0.099	0.000	0.000	0.000	0.000
32	A	39	GLY	0	0.065	0.043	3.909	-0.141	0.046	0.001	-0.053	-0.135	0.000
33	A	40	ASP	-1	-0.795	-0.895	1.617	-24.402	-32.558	21.855	-8.845	-4.854	-0.079
34	A	41	GLU	-1	-0.885	-0.929	4.185	0.549	0.669	-0.001	-0.037	-0.083	0.000
35	A	42	ASP	-1	-0.836	-0.924	7.412	-0.239	-0.239	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.019	0.026	10.791	0.074	0.074	0.000	0.000	0.000	0.000
37	A	44	HIS	0	-0.052	-0.035	12.179	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	45	VAL	0	-0.028	-0.020	15.411	0.028	0.028	0.000	0.000	0.000	0.000
39	A	46	GLU	-1	-0.828	-0.892	17.591	0.026	0.026	0.000	0.000	0.000	0.000
40	A	47	ILE	0	-0.012	-0.016	21.057	0.014	0.014	0.000	0.000	0.000	0.000
41	A	48	THR	0	-0.040	0.000	23.549	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	49	ILE	0	-0.007	-0.006	26.986	0.006	0.006	0.000	0.000	0.000	0.000
43	A	50	TYR	0	0.008	-0.002	27.361	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	51	TYR	0	0.033	0.003	32.578	0.000	0.000	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.014	0.010	36.137	0.001	0.001	0.000	0.000	0.000	0.000
46	A	53	ASP	-1	-0.814	-0.890	39.106	0.029	0.029	0.000	0.000	0.000	0.000
47	A	54	LYS	1	0.773	0.872	38.044	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.886	-0.949	36.512	0.037	0.037	0.000	0.000	0.000	0.000
49	A	56	PRO	0	-0.030	-0.015	31.449	0.000	0.000	0.000	0.000	0.000	0.000
50	A	57	VAL	0	-0.030	0.001	31.388	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	58	GLY	0	0.015	-0.007	29.627	0.004	0.004	0.000	0.000	0.000	0.000
52	A	59	PRO	0	-0.019	-0.028	24.692	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	60	TYR	0	0.049	0.021	25.519	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.825	0.891	22.250	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.023	-0.008	17.962	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	63	THR	0	0.049	0.027	14.750	0.011	0.011	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.030	-0.013	12.963	0.000	0.000	0.000	0.000	0.000	0.000
58	A	65	PRO	0	0.035	0.010	12.182	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.021	0.020	7.112	0.045	0.045	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.770	0.886	4.745	2.220	2.312	-0.001	-0.004	-0.086	0.000
61	A	68	ARG	1	0.876	0.949	7.929	0.312	0.312	0.000	0.000	0.000	0.000
62	A	69	THR	0	0.004	-0.009	11.593	0.040	0.040	0.000	0.000	0.000	0.000
63	A	70	LYS	1	0.896	0.943	14.265	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	71	HIS	0	-0.014	-0.008	17.662	0.020	0.020	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.007	0.003	20.311	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.919	0.968	23.079	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	74	PHE	0	0.052	0.013	26.112	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	75	ASN	0	-0.064	-0.035	28.695	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	76	ASP	-1	-0.827	-0.912	28.232	0.020	0.020	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.058	-0.011	24.969	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	78	ASN	0	-0.062	-0.059	28.915	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	79	ASP	-1	-0.878	-0.918	28.362	0.006	0.006	0.000	0.000	0.000	0.000
73	A	80	PRO	0	0.002	-0.009	28.513	0.002	0.002	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.012	0.001	31.592	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	82	PRO	0	-0.026	-0.003	32.675	0.003	0.003	0.000	0.000	0.000	0.000
76	A	83	ILE	0	0.004	0.031	29.819	0.000	0.000	0.000	0.000	0.000	0.000
77	A	84	PRO	0	-0.027	-0.008	34.049	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	85	HIS	1	0.814	0.888	34.905	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	86	ASP	-1	-0.876	-0.909	38.431	0.026	0.026	0.000	0.000	0.000	0.000
80	A	87	THR	0	-0.050	-0.030	37.574	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	88	ASP	-1	-0.899	-0.939	36.575	0.039	0.039	0.000	0.000	0.000	0.000
82	A	89	PHE	0	-0.089	-0.045	29.776	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	90	ALA	0	0.015	0.024	30.385	0.003	0.003	0.000	0.000	0.000	0.000
84	A	91	SER	0	-0.009	-0.017	26.137	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	92	VAL	0	0.004	0.004	23.118	0.006	0.006	0.000	0.000	0.000	0.000
86	A	93	ILE	0	-0.003	-0.001	18.623	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	94	GLN	0	-0.008	-0.015	18.303	0.011	0.011	0.000	0.000	0.000	0.000
88	A	95	SER	0	-0.014	-0.020	12.533	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	96	ASN	0	0.003	-0.001	11.630	0.021	0.021	0.000	0.000	0.000	0.000
90	A	97	VAL	0	0.009	0.013	8.318	0.085	0.085	0.000	0.000	0.000	0.000
91	A	98	PRO	0	-0.043	-0.027	8.053	-0.100	-0.100	0.000	0.000	0.000	0.000
92	A	99	ILE	0	0.012	0.026	9.322	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	100	VAL	0	0.015	-0.006	11.577	0.010	0.010	0.000	0.000	0.000	0.000
94	A	101	VAL	0	-0.018	-0.008	13.911	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	102	GLN	0	-0.012	-0.005	17.498	0.019	0.019	0.000	0.000	0.000	0.000
96	A	103	HIS	0	-0.022	-0.029	20.344	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	104	THR	0	-0.024	0.003	24.061	0.008	0.008	0.000	0.000	0.000	0.000
98	A	105	ARG	1	0.859	0.895	27.143	-0.072	-0.072	0.000	0.000	0.000	0.000
99	A	106	LEU	0	0.114	0.066	30.041	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	107	ASP	-1	-0.766	-0.841	33.033	0.058	0.058	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.058	-0.044	30.935	0.000	0.000	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.887	0.936	29.655	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	110	GLN	0	-0.028	-0.013	32.220	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	111	ALA	0	0.009	0.009	35.717	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	112	GLU	-1	-0.899	-0.961	29.775	0.070	0.070	0.000	0.000	0.000	0.000
106	A	113	ASN	0	-0.024	-0.034	32.900	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	114	ALA	0	0.011	0.028	36.053	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.014	-0.005	36.790	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.008	-0.013	32.865	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	117	SER	0	-0.042	-0.028	37.488	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	118	THR	0	-0.082	-0.015	40.322	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	119	ILE	0	-0.082	-0.050	42.036	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:1:SER)