FMO DATABASE

FMODB ID: 5JQKZ

Calculation Name: 2II7-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2II7

Chain ID: F

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	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	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-622593.549617
FMO2-HF: Nuclear repulsion	587208.11795
FMO2-HF: Total energy	-35385.431667
FMO2-MP2: Total energy	-35489.5135

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(F:2:LEU)

Summations of interaction energy for fragment #1(F:2:LEU)

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.
-4.501	-1.178	1.569	-1.877	-3.015	-0.013

Interaction energy analysis for fragmet #1(F:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.013

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	F	4	ILE	0	0.006	-0.005	3.827	1.139	2.799	-0.024	-0.793	-0.844	0.001
4	F	5	GLY	0	0.019	0.012	6.872	-0.428	-0.428	0.000	0.000	0.000	0.000
5	F	6	ARG	1	0.890	0.949	10.193	-0.043	-0.043	0.000	0.000	0.000	0.000
6	F	7	THR	0	0.037	0.022	11.573	-0.067	-0.067	0.000	0.000	0.000	0.000
7	F	8	CYS	0	0.000	0.012	13.799	-0.055	-0.055	0.000	0.000	0.000	0.000
8	F	9	TRP	0	-0.050	-0.027	13.476	0.084	0.084	0.000	0.000	0.000	0.000
9	F	10	ALA	0	0.039	0.022	19.366	-0.023	-0.023	0.000	0.000	0.000	0.000
10	F	11	ILE	0	-0.059	-0.024	22.446	0.014	0.014	0.000	0.000	0.000	0.000
11	F	12	ALA	0	0.000	-0.014	25.353	-0.007	-0.007	0.000	0.000	0.000	0.000
12	F	13	GLU	-1	-0.905	-0.941	28.468	0.011	0.011	0.000	0.000	0.000	0.000
13	F	14	GLY	0	0.012	-0.008	28.951	-0.005	-0.005	0.000	0.000	0.000	0.000
14	F	15	TYR	0	-0.022	-0.040	31.216	0.002	0.002	0.000	0.000	0.000	0.000
15	F	16	ILE	0	-0.023	-0.004	32.134	-0.004	-0.004	0.000	0.000	0.000	0.000
16	F	17	PRO	0	0.037	0.020	35.203	0.001	0.001	0.000	0.000	0.000	0.000
17	F	18	PRO	0	-0.053	-0.013	38.504	-0.005	-0.005	0.000	0.000	0.000	0.000
18	F	31	GLU	-1	-0.798	-0.879	28.595	-0.023	-0.023	0.000	0.000	0.000	0.000
19	F	32	THR	0	-0.082	-0.062	23.182	-0.015	-0.015	0.000	0.000	0.000	0.000
20	F	33	VAL	0	0.024	0.026	20.344	0.014	0.014	0.000	0.000	0.000	0.000
21	F	34	CYS	0	-0.034	-0.015	18.812	-0.030	-0.030	0.000	0.000	0.000	0.000
22	F	35	ILE	0	0.028	0.012	14.535	0.022	0.022	0.000	0.000	0.000	0.000
23	F	36	LEU	0	-0.006	-0.003	10.208	-0.036	-0.036	0.000	0.000	0.000	0.000
24	F	37	ASN	0	0.011	0.001	8.522	-0.167	-0.167	0.000	0.000	0.000	0.000
25	F	38	ALA	0	-0.043	-0.027	5.772	-0.054	-0.054	0.000	0.000	0.000	0.000
26	F	39	GLY	0	0.058	0.037	4.122	-1.178	-1.009	-0.001	-0.034	-0.134	0.000
27	F	40	ASP	-1	-0.830	-0.922	2.545	-5.956	-4.631	1.596	-1.044	-1.877	-0.014
28	F	41	GLU	-1	-0.941	-0.968	4.969	-0.430	-0.366	-0.001	-0.003	-0.059	0.000
29	F	42	ASP	-1	-0.878	-0.941	8.475	-0.839	-0.839	0.000	0.000	0.000	0.000
30	F	43	ALA	0	-0.003	-0.005	11.438	0.037	0.037	0.000	0.000	0.000	0.000
31	F	44	HIS	0	0.003	-0.011	12.991	0.072	0.072	0.000	0.000	0.000	0.000
32	F	45	VAL	0	-0.035	-0.024	15.970	0.034	0.034	0.000	0.000	0.000	0.000
33	F	46	GLU	-1	-0.831	-0.901	18.083	-0.139	-0.139	0.000	0.000	0.000	0.000
34	F	47	ILE	0	-0.026	-0.019	21.503	0.020	0.020	0.000	0.000	0.000	0.000
35	F	48	THR	0	-0.009	0.012	23.757	0.000	0.000	0.000	0.000	0.000	0.000
36	F	49	ILE	0	0.002	0.003	26.805	0.008	0.008	0.000	0.000	0.000	0.000
37	F	50	TYR	0	-0.013	-0.024	26.993	0.001	0.001	0.000	0.000	0.000	0.000
38	F	51	TYR	0	0.061	0.012	31.828	-0.002	-0.002	0.000	0.000	0.000	0.000
39	F	52	SER	0	0.045	0.021	35.402	0.003	0.003	0.000	0.000	0.000	0.000
40	F	53	ASP	-1	-0.877	-0.918	38.066	-0.009	-0.009	0.000	0.000	0.000	0.000
41	F	54	LYS	1	0.809	0.895	37.833	0.018	0.018	0.000	0.000	0.000	0.000
42	F	55	GLU	-1	-0.909	-0.963	35.752	-0.004	-0.004	0.000	0.000	0.000	0.000
43	F	56	PRO	0	-0.023	-0.015	30.858	-0.004	-0.004	0.000	0.000	0.000	0.000
44	F	57	VAL	0	-0.045	-0.015	31.929	-0.003	-0.003	0.000	0.000	0.000	0.000
45	F	58	GLY	0	-0.005	-0.018	30.209	-0.003	-0.003	0.000	0.000	0.000	0.000
46	F	59	PRO	0	-0.010	-0.004	25.240	-0.001	-0.001	0.000	0.000	0.000	0.000
47	F	60	TYR	0	0.013	0.006	25.713	-0.005	-0.005	0.000	0.000	0.000	0.000
48	F	61	ARG	1	0.834	0.895	22.672	0.135	0.135	0.000	0.000	0.000	0.000
49	F	62	LEU	0	0.012	0.010	18.593	0.000	0.000	0.000	0.000	0.000	0.000
50	F	63	THR	0	0.015	0.009	15.612	0.008	0.008	0.000	0.000	0.000	0.000
51	F	64	VAL	0	-0.035	-0.020	12.920	0.034	0.034	0.000	0.000	0.000	0.000
52	F	65	PRO	0	0.009	0.005	12.598	-0.090	-0.090	0.000	0.000	0.000	0.000
53	F	66	ALA	0	0.037	0.025	7.222	-0.019	-0.019	0.000	0.000	0.000	0.000
54	F	67	ARG	1	0.766	0.870	4.726	2.341	2.446	-0.001	-0.003	-0.101	0.000
55	F	68	ARG	1	0.897	0.958	7.905	0.981	0.981	0.000	0.000	0.000	0.000
56	F	69	THR	0	-0.012	-0.012	11.605	-0.006	-0.006	0.000	0.000	0.000	0.000
57	F	70	LYS	1	0.879	0.925	14.316	0.309	0.309	0.000	0.000	0.000	0.000
58	F	71	HIS	0	0.029	0.027	17.628	0.001	0.001	0.000	0.000	0.000	0.000
59	F	72	VAL	0	0.001	-0.006	20.532	-0.013	-0.013	0.000	0.000	0.000	0.000
60	F	73	ARG	1	0.933	0.987	23.256	0.118	0.118	0.000	0.000	0.000	0.000
61	F	74	PHE	0	0.088	0.022	25.834	-0.008	-0.008	0.000	0.000	0.000	0.000
62	F	75	ASN	0	-0.077	-0.035	28.636	-0.004	-0.004	0.000	0.000	0.000	0.000
63	F	76	ASP	-1	-0.853	-0.936	27.782	-0.115	-0.115	0.000	0.000	0.000	0.000
64	F	77	LEU	0	-0.065	-0.010	25.529	-0.010	-0.010	0.000	0.000	0.000	0.000
65	F	78	ASN	0	-0.072	-0.065	29.296	0.008	0.008	0.000	0.000	0.000	0.000
66	F	79	ASP	-1	-0.900	-0.897	29.452	-0.114	-0.114	0.000	0.000	0.000	0.000
67	F	80	PRO	0	-0.007	-0.024	29.122	-0.006	-0.006	0.000	0.000	0.000	0.000
68	F	81	ALA	0	0.011	-0.012	32.287	0.004	0.004	0.000	0.000	0.000	0.000
69	F	82	PRO	0	0.001	0.013	32.860	-0.003	-0.003	0.000	0.000	0.000	0.000
70	F	83	ILE	0	-0.017	0.009	30.311	0.004	0.004	0.000	0.000	0.000	0.000
71	F	84	PRO	0	-0.043	-0.016	34.476	0.000	0.000	0.000	0.000	0.000	0.000
72	F	85	HIS	0	-0.018	-0.023	35.944	-0.001	-0.001	0.000	0.000	0.000	0.000
73	F	86	ASP	-1	-0.906	-0.938	38.560	-0.014	-0.014	0.000	0.000	0.000	0.000
74	F	87	THR	0	-0.055	-0.029	37.360	0.003	0.003	0.000	0.000	0.000	0.000
75	F	88	ASP	-1	-0.898	-0.936	35.804	-0.004	-0.004	0.000	0.000	0.000	0.000
76	F	89	PHE	0	-0.108	-0.049	29.252	-0.002	-0.002	0.000	0.000	0.000	0.000
77	F	90	ALA	0	0.042	0.039	29.308	0.005	0.005	0.000	0.000	0.000	0.000
78	F	91	SER	0	-0.009	-0.013	25.724	-0.013	-0.013	0.000	0.000	0.000	0.000
79	F	92	VAL	0	-0.005	0.002	22.265	0.017	0.017	0.000	0.000	0.000	0.000
80	F	93	ILE	0	-0.019	-0.009	18.289	-0.021	-0.021	0.000	0.000	0.000	0.000
81	F	94	GLN	0	0.004	-0.009	17.847	0.035	0.035	0.000	0.000	0.000	0.000
82	F	95	SER	0	-0.012	-0.023	12.752	-0.058	-0.058	0.000	0.000	0.000	0.000
83	F	96	ASN	0	0.038	0.037	12.493	0.110	0.110	0.000	0.000	0.000	0.000
84	F	97	VAL	0	0.006	0.009	8.692	0.050	0.050	0.000	0.000	0.000	0.000
85	F	98	PRO	0	-0.046	-0.023	7.003	0.019	0.019	0.000	0.000	0.000	0.000
86	F	99	ILE	0	0.014	0.026	9.252	-0.290	-0.290	0.000	0.000	0.000	0.000
87	F	100	VAL	0	-0.013	-0.028	10.403	0.198	0.198	0.000	0.000	0.000	0.000
88	F	101	VAL	0	-0.005	-0.002	13.070	-0.078	-0.078	0.000	0.000	0.000	0.000
89	F	102	GLN	0	-0.021	-0.005	16.818	0.060	0.060	0.000	0.000	0.000	0.000
90	F	103	HIS	0	-0.022	-0.002	19.650	-0.020	-0.020	0.000	0.000	0.000	0.000
91	F	104	THR	0	0.025	0.005	23.292	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:2:LEU)