FMO DATABASE

FMODB ID: ZV6ZN

Calculation Name: 2Q4P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q4P

Chain ID: A

ChEMBL ID:

UniProt ID: Q9QY93

Base Structure: X-ray

Registration Date: 2023-09-21

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	113
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-821223.108214
FMO2-HF: Nuclear repulsion	776070.373113
FMO2-HF: Total energy	-45152.735102
FMO2-MP2: Total energy	-45286.846075

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:22:PRO)

Summations of interaction energy for fragment #1(A:22:PRO)

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.
0.968	2.851	-0.03	-0.886	-0.967	0

Interaction energy analysis for fragmet #1(A:22:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.018

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].
3	A	24	ARG	1	0.986	0.999	3.819	0.948	2.831	-0.030	-0.886	-0.967
4	A	25	PHE	0	0.014	-0.004	6.704	0.075	0.075	0.000	0.000	0.000
5	A	26	SER	0	0.003	-0.020	10.384	-0.155	-0.155	0.000	0.000	0.000
6	A	27	PRO	0	-0.100	-0.032	12.436	0.063	0.063	0.000	0.000	0.000
7	A	28	GLU	-1	-0.943	-0.952	14.911	-0.256	-0.256	0.000	0.000	0.000
8	A	29	PRO	0	0.073	0.032	16.901	-0.034	-0.034	0.000	0.000	0.000
9	A	30	THR	0	-0.036	-0.021	19.743	0.003	0.003	0.000	0.000	0.000
10	A	31	LEU	0	0.051	0.001	20.465	0.005	0.005	0.000	0.000	0.000
11	A	32	GLU	-1	-0.761	-0.850	22.699	-0.065	-0.065	0.000	0.000	0.000
12	A	33	ASP	-1	-0.832	-0.926	23.606	-0.123	-0.123	0.000	0.000	0.000
13	A	34	ILE	0	0.010	0.024	20.083	0.002	0.002	0.000	0.000	0.000
14	A	35	ARG	1	0.851	0.892	24.772	0.067	0.067	0.000	0.000	0.000
15	A	36	ARG	1	0.776	0.887	27.638	0.103	0.103	0.000	0.000	0.000
16	A	37	LEU	0	0.024	0.003	24.354	0.005	0.005	0.000	0.000	0.000
17	A	38	HIS	0	0.038	0.009	27.872	0.009	0.009	0.000	0.000	0.000
18	A	39	ALA	0	-0.020	-0.010	29.785	0.009	0.009	0.000	0.000	0.000
19	A	40	GLU	-1	-0.911	-0.952	32.904	-0.052	-0.052	0.000	0.000	0.000
20	A	41	PHE	0	0.030	0.018	30.231	0.003	0.003	0.000	0.000	0.000
21	A	42	ALA	0	-0.014	-0.008	33.037	0.004	0.004	0.000	0.000	0.000
22	A	43	ALA	0	-0.037	-0.009	34.987	0.005	0.005	0.000	0.000	0.000
23	A	44	GLU	-1	-0.902	-0.910	34.910	-0.050	-0.050	0.000	0.000	0.000
24	A	45	ARG	1	0.778	0.858	34.129	0.043	0.043	0.000	0.000	0.000
25	A	46	ASP	-1	-0.846	-0.921	38.896	-0.010	-0.010	0.000	0.000	0.000
26	A	47	TRP	0	0.044	0.009	39.567	-0.001	-0.001	0.000	0.000	0.000
27	A	48	GLU	-1	-0.810	-0.918	39.775	-0.006	-0.006	0.000	0.000	0.000
28	A	49	GLN	0	0.002	0.022	37.559	0.000	0.000	0.000	0.000	0.000
29	A	50	PHE	0	-0.032	-0.020	31.694	0.002	0.002	0.000	0.000	0.000
30	A	51	HIS	1	0.853	0.917	35.243	0.021	0.021	0.000	0.000	0.000
31	A	52	GLN	0	-0.051	-0.014	37.621	0.003	0.003	0.000	0.000	0.000
32	A	53	PRO	0	0.032	0.015	35.083	0.001	0.001	0.000	0.000	0.000
33	A	54	ARG	1	0.929	0.935	34.828	-0.018	-0.018	0.000	0.000	0.000
34	A	55	ASN	0	-0.034	-0.009	36.461	0.007	0.007	0.000	0.000	0.000
35	A	56	LEU	0	0.027	0.024	31.401	0.003	0.003	0.000	0.000	0.000
36	A	57	LEU	0	0.005	0.004	30.882	0.003	0.003	0.000	0.000	0.000
37	A	58	LEU	0	-0.040	-0.010	31.296	0.006	0.006	0.000	0.000	0.000
38	A	59	ALA	0	0.016	0.023	31.496	0.004	0.004	0.000	0.000	0.000
39	A	60	LEU	0	0.035	0.025	25.728	0.003	0.003	0.000	0.000	0.000
40	A	61	VAL	0	-0.048	-0.034	27.838	0.009	0.009	0.000	0.000	0.000
41	A	62	GLY	0	0.026	0.030	29.475	0.009	0.009	0.000	0.000	0.000
42	A	63	GLU	-1	-0.726	-0.860	25.888	0.036	0.036	0.000	0.000	0.000
43	A	64	VAL	0	-0.165	-0.104	24.258	0.012	0.012	0.000	0.000	0.000
44	A	65	GLY	0	-0.070	-0.051	25.744	0.015	0.015	0.000	0.000	0.000
45	A	66	GLU	-1	-0.872	-0.943	26.974	0.071	0.071	0.000	0.000	0.000
46	A	67	LEU	0	-0.046	-0.025	19.849	0.013	0.013	0.000	0.000	0.000
47	A	68	ALA	0	-0.051	-0.025	23.742	0.019	0.019	0.000	0.000	0.000
48	A	69	GLU	-1	-0.789	-0.906	25.420	0.103	0.103	0.000	0.000	0.000
49	A	70	LEU	0	-0.106	-0.029	22.138	0.009	0.009	0.000	0.000	0.000
50	A	71	PHE	0	-0.087	-0.085	17.121	0.040	0.040	0.000	0.000	0.000
51	A	72	GLN	0	-0.092	-0.036	23.114	0.010	0.010	0.000	0.000	0.000
52	A	73	TRP	0	-0.089	-0.039	26.504	0.002	0.002	0.000	0.000	0.000
53	A	74	LYS	1	0.834	0.937	20.813	-0.204	-0.204	0.000	0.000	0.000
54	A	75	SER	0	-0.016	-0.038	22.740	0.000	0.000	0.000	0.000	0.000
55	A	76	ASP	-1	-0.936	-0.961	20.658	0.312	0.312	0.000	0.000	0.000
56	A	77	THR	0	-0.148	-0.079	18.989	0.042	0.042	0.000	0.000	0.000
57	A	78	GLU	-1	-0.838	-0.911	18.546	0.274	0.274	0.000	0.000	0.000
58	A	79	PRO	0	-0.014	-0.014	16.996	0.039	0.039	0.000	0.000	0.000
59	A	80	GLY	0	0.096	0.060	14.912	-0.035	-0.035	0.000	0.000	0.000
60	A	81	PRO	0	0.044	0.024	13.575	-0.014	-0.014	0.000	0.000	0.000
61	A	82	GLN	0	-0.036	-0.040	8.615	-0.132	-0.132	0.000	0.000	0.000
62	A	83	ALA	0	-0.068	-0.033	13.091	-0.065	-0.065	0.000	0.000	0.000
63	A	84	TRP	0	0.037	0.030	15.689	-0.023	-0.023	0.000	0.000	0.000
64	A	85	PRO	0	-0.013	-0.007	18.484	-0.021	-0.021	0.000	0.000	0.000
65	A	86	PRO	0	0.003	-0.024	18.351	0.012	0.012	0.000	0.000	0.000
66	A	87	LYS	1	0.965	0.976	19.369	-0.035	-0.035	0.000	0.000	0.000
67	A	88	GLU	-1	-0.768	-0.868	20.374	0.140	0.140	0.000	0.000	0.000
68	A	89	ARG	1	0.915	0.978	10.766	-0.142	-0.142	0.000	0.000	0.000
69	A	90	ALA	0	-0.050	-0.025	17.268	-0.008	-0.008	0.000	0.000	0.000
70	A	91	ALA	0	0.133	0.083	19.154	-0.013	-0.013	0.000	0.000	0.000
71	A	92	LEU	0	-0.004	0.035	16.316	0.007	0.007	0.000	0.000	0.000
72	A	93	GLN	0	-0.103	-0.070	14.831	-0.010	-0.010	0.000	0.000	0.000
73	A	94	GLU	-1	-0.882	-0.935	17.513	-0.029	-0.029	0.000	0.000	0.000
74	A	95	GLU	-1	-0.811	-0.910	21.094	0.049	0.049	0.000	0.000	0.000
75	A	96	LEU	0	-0.096	-0.038	15.848	0.003	0.003	0.000	0.000	0.000
76	A	97	SER	0	-0.067	-0.070	18.925	-0.024	-0.024	0.000	0.000	0.000
77	A	98	ASP	-1	-0.842	-0.927	20.446	-0.023	-0.023	0.000	0.000	0.000
78	A	99	VAL	0	-0.034	0.012	22.072	-0.002	-0.002	0.000	0.000	0.000
79	A	100	LEU	0	-0.041	-0.034	18.348	-0.004	-0.004	0.000	0.000	0.000
80	A	101	ILE	0	0.026	0.024	22.289	-0.011	-0.011	0.000	0.000	0.000
81	A	102	TYR	0	0.010	-0.008	24.771	-0.008	-0.008	0.000	0.000	0.000
82	A	103	LEU	0	-0.058	-0.005	22.475	0.002	0.002	0.000	0.000	0.000
83	A	104	VAL	0	-0.057	-0.048	22.925	-0.002	-0.002	0.000	0.000	0.000
84	A	105	ALA	0	0.035	0.015	25.924	-0.003	-0.003	0.000	0.000	0.000
85	A	106	LEU	0	-0.009	0.000	29.301	-0.001	-0.001	0.000	0.000	0.000
86	A	107	ALA	0	0.034	0.016	27.591	-0.002	-0.002	0.000	0.000	0.000
87	A	108	ALA	0	0.031	0.017	29.454	-0.001	-0.001	0.000	0.000	0.000
88	A	109	ARG	1	0.934	0.972	30.932	0.008	0.008	0.000	0.000	0.000
89	A	110	CYS	0	-0.130	-0.054	32.615	0.003	0.003	0.000	0.000	0.000
90	A	111	HIS	0	-0.078	-0.045	33.318	0.002	0.002	0.000	0.000	0.000
91	A	112	VAL	0	-0.027	-0.010	28.736	0.001	0.001	0.000	0.000	0.000
92	A	113	ASP	-1	-0.843	-0.935	27.563	-0.044	-0.044	0.000	0.000	0.000
93	A	114	LEU	0	0.016	0.005	23.035	0.002	0.002	0.000	0.000	0.000
94	A	115	PRO	0	-0.007	0.009	22.608	0.008	0.008	0.000	0.000	0.000
95	A	116	GLN	0	0.047	0.014	23.575	0.013	0.013	0.000	0.000	0.000
96	A	117	ALA	0	-0.046	-0.015	26.234	0.009	0.009	0.000	0.000	0.000
97	A	118	VAL	0	-0.011	-0.027	19.991	0.013	0.013	0.000	0.000	0.000
98	A	119	ILE	0	0.063	0.049	22.114	0.016	0.016	0.000	0.000	0.000
99	A	120	SER	0	0.147	0.072	23.676	0.015	0.015	0.000	0.000	0.000
100	A	121	LYS	1	0.927	0.988	24.350	-0.069	-0.069	0.000	0.000	0.000
101	A	122	MET	0	-0.012	-0.034	16.855	0.011	0.011	0.000	0.000	0.000
102	A	123	ASP	-1	-0.837	-0.902	22.299	0.034	0.034	0.000	0.000	0.000
103	A	124	THR	0	-0.103	-0.040	24.748	0.003	0.003	0.000	0.000	0.000
104	A	125	ASN	0	-0.072	-0.068	22.662	-0.006	-0.006	0.000	0.000	0.000
105	A	126	ARG	1	0.823	0.910	20.819	-0.053	-0.053	0.000	0.000	0.000
106	A	127	GLN	0	-0.019	-0.012	23.790	0.003	0.003	0.000	0.000	0.000
107	A	128	ARG	1	0.913	0.942	27.525	-0.063	-0.063	0.000	0.000	0.000
108	A	129	TYR	0	-0.044	0.012	23.719	0.003	0.003	0.000	0.000	0.000
109	A	130	PRO	0	0.038	0.028	24.780	0.004	0.004	0.000	0.000	0.000
110	A	131	VAL	0	-0.002	-0.003	21.114	0.011	0.011	0.000	0.000	0.000
111	A	132	HIS	0	-0.030	-0.017	23.411	-0.018	-0.018	0.000	0.000	0.000
112	A	133	LEU	0	-0.019	-0.004	23.353	0.013	0.013	0.000	0.000	0.000
113	A	134	SER	0	0.034	0.017	25.513	0.006	0.006	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:PRO)