FMO DATABASE

FMODB ID: 669NZ

Calculation Name: 3MXQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MXQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KT21

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1055726.47652
FMO2-HF: Nuclear repulsion	1004096.67116
FMO2-HF: Total energy	-51629.80536
FMO2-MP2: Total energy	-51778.580129

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:-4:PHE)

Summations of interaction energy for fragment #1(A:-4:PHE)

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.
-9.319	-3.755	0.924	-2.353	-4.135	0.013

Interaction energy analysis for fragmet #1(A:-4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / 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

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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	-2	SER	0	0.000	-0.005	2.501	-6.918	-2.610	0.896	-2.067	-3.137	0.013
4	A	-1	ASN	0	0.036	0.008	3.169	-1.025	0.065	0.029	-0.269	-0.850	0.000
5	A	0	ALA	0	0.018	0.019	4.796	-0.524	-0.358	-0.001	-0.017	-0.148	0.000
6	A	1	MET	0	-0.001	0.005	6.616	-0.064	-0.064	0.000	0.000	0.000	0.000
7	A	2	ALA	0	0.023	0.014	8.302	-0.138	-0.138	0.000	0.000	0.000	0.000
8	A	3	LYS	1	0.951	0.971	7.859	-0.706	-0.706	0.000	0.000	0.000	0.000
9	A	4	SER	0	-0.002	0.017	10.386	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	5	ARG	1	0.946	0.960	12.261	-0.310	-0.310	0.000	0.000	0.000	0.000
11	A	6	LEU	0	0.033	0.008	12.127	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	7	LEU	0	-0.004	0.021	14.392	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	8	LEU	0	-0.004	-0.009	16.161	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	9	SER	0	-0.015	-0.023	17.910	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	10	GLU	-1	-0.907	-0.940	18.907	0.120	0.120	0.000	0.000	0.000	0.000
16	A	11	LEU	0	-0.037	-0.026	19.982	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	12	LEU	0	-0.055	-0.039	22.320	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	13	ASP	-1	-0.895	-0.938	23.647	0.124	0.124	0.000	0.000	0.000	0.000
19	A	14	GLN	0	-0.052	-0.027	23.926	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	15	LEU	0	-0.053	-0.025	25.688	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	16	SER	0	-0.074	-0.006	28.481	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	17	PHE	0	0.010	0.003	30.255	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	18	ALA	0	-0.027	-0.010	33.996	0.001	0.001	0.000	0.000	0.000	0.000
24	A	19	LEU	0	0.031	0.006	37.100	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	20	CYS	0	-0.019	-0.007	39.349	0.001	0.001	0.000	0.000	0.000	0.000
26	A	21	ILE	0	-0.003	0.005	42.769	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	22	VAL	0	-0.012	-0.018	45.653	0.001	0.001	0.000	0.000	0.000	0.000
28	A	23	ARG	1	0.931	0.948	49.226	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	24	ASN	0	-0.017	-0.010	52.552	0.001	0.001	0.000	0.000	0.000	0.000
30	A	25	ASP	-1	-0.784	-0.871	55.094	0.018	0.018	0.000	0.000	0.000	0.000
31	A	26	TYR	0	-0.090	-0.111	52.793	0.001	0.001	0.000	0.000	0.000	0.000
32	A	27	VAL	0	-0.039	0.007	52.113	0.002	0.002	0.000	0.000	0.000	0.000
33	A	28	ILE	0	0.025	0.004	46.087	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	29	VAL	0	-0.020	0.005	47.073	0.000	0.000	0.000	0.000	0.000	0.000
35	A	30	LYS	1	0.990	0.990	38.996	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	31	VAL	0	-0.008	-0.004	40.468	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	32	ASN	0	-0.050	-0.007	35.349	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	33	GLU	-1	-0.858	-0.924	31.781	0.066	0.066	0.000	0.000	0.000	0.000
39	A	34	TYR	0	0.034	-0.004	30.649	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	35	PHE	0	-0.017	-0.018	34.416	0.001	0.001	0.000	0.000	0.000	0.000
41	A	36	GLU	-1	-0.826	-0.919	37.353	0.049	0.049	0.000	0.000	0.000	0.000
42	A	37	SER	0	-0.069	-0.024	34.046	0.002	0.002	0.000	0.000	0.000	0.000
43	A	38	ARG	1	0.779	0.878	33.829	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	39	VAL	0	-0.037	-0.015	37.525	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	40	ILE	0	-0.018	-0.015	40.731	0.002	0.002	0.000	0.000	0.000	0.000
46	A	41	PHE	0	-0.054	-0.026	43.130	0.000	0.000	0.000	0.000	0.000	0.000
47	A	42	ASP	-1	-0.795	-0.897	40.561	0.046	0.046	0.000	0.000	0.000	0.000
48	A	43	GLY	0	0.010	-0.019	40.605	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	44	GLU	-1	-0.960	-0.968	42.076	0.031	0.031	0.000	0.000	0.000	0.000
50	A	45	THR	0	-0.084	-0.038	44.322	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	46	MET	0	-0.047	-0.031	44.177	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	47	GLN	0	-0.057	-0.028	45.579	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	48	GLY	0	-0.032	-0.013	47.729	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	49	LYS	1	0.887	0.944	50.373	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	50	ASN	0	0.075	0.048	51.343	0.001	0.001	0.000	0.000	0.000	0.000
56	A	51	ILE	0	0.050	0.014	47.720	0.001	0.001	0.000	0.000	0.000	0.000
57	A	52	LEU	0	-0.083	-0.039	50.552	0.001	0.001	0.000	0.000	0.000	0.000
58	A	53	GLU	-1	-0.951	-0.981	53.288	0.023	0.023	0.000	0.000	0.000	0.000
59	A	54	LEU	0	-0.042	-0.010	48.164	0.001	0.001	0.000	0.000	0.000	0.000
60	A	55	PHE	0	0.021	0.001	44.809	0.002	0.002	0.000	0.000	0.000	0.000
61	A	56	PRO	0	0.086	0.048	49.918	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	57	GLU	-1	-0.990	-0.996	50.464	0.034	0.034	0.000	0.000	0.000	0.000
63	A	58	SER	0	-0.033	-0.024	48.455	0.000	0.000	0.000	0.000	0.000	0.000
64	A	59	ALA	0	-0.039	-0.014	50.747	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	60	ASP	-1	-0.871	-0.938	53.306	0.021	0.021	0.000	0.000	0.000	0.000
66	A	61	TYR	0	-0.104	-0.048	47.077	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	62	LEU	0	0.073	0.012	47.250	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	63	LYS	1	0.915	0.978	50.857	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	64	ARG	1	0.959	0.991	53.897	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	65	LYS	1	0.889	0.976	48.045	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	66	ILE	0	0.020	0.004	49.858	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	67	ASP	-1	-0.765	-0.855	51.984	0.016	0.016	0.000	0.000	0.000	0.000
73	A	68	THR	0	-0.069	-0.057	52.753	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	69	ALA	0	-0.003	0.006	50.615	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	70	LEU	0	-0.027	-0.018	52.611	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	71	VAL	0	-0.057	-0.021	55.513	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	72	ILE	0	-0.090	-0.044	52.753	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	73	GLU	-1	-0.929	-0.956	54.525	0.007	0.007	0.000	0.000	0.000	0.000
79	A	74	SER	0	0.003	-0.004	50.280	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	75	SER	0	-0.041	-0.015	45.335	0.001	0.001	0.000	0.000	0.000	0.000
81	A	76	SER	0	-0.064	-0.030	46.798	0.000	0.000	0.000	0.000	0.000	0.000
82	A	77	PHE	0	0.051	0.008	38.409	0.001	0.001	0.000	0.000	0.000	0.000
83	A	78	SER	0	-0.010	-0.002	43.838	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	79	SER	0	0.052	0.036	42.073	0.001	0.001	0.000	0.000	0.000	0.000
85	A	80	TRP	0	-0.017	-0.024	42.598	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	81	GLU	-1	-0.899	-0.962	44.466	0.024	0.024	0.000	0.000	0.000	0.000
87	A	82	GLN	0	-0.087	-0.031	47.560	0.000	0.000	0.000	0.000	0.000	0.000
88	A	83	LYS	1	0.931	0.950	47.231	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	84	PRO	0	0.018	0.019	46.737	0.002	0.002	0.000	0.000	0.000	0.000
90	A	85	HIS	0	0.008	-0.002	41.945	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	86	LEU	0	0.010	0.014	43.251	0.001	0.001	0.000	0.000	0.000	0.000
92	A	87	LEU	0	0.014	0.003	38.645	0.001	0.001	0.000	0.000	0.000	0.000
93	A	88	PRO	0	0.011	0.013	37.862	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	89	PHE	0	-0.055	-0.010	30.438	0.002	0.002	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.980	-0.999	29.550	0.082	0.082	0.000	0.000	0.000	0.000
96	A	101	GLN	0	-0.015	-0.010	33.924	0.001	0.001	0.000	0.000	0.000	0.000
97	A	102	MET	0	0.037	0.020	32.443	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.068	-0.026	35.969	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	104	GLN	0	0.040	0.022	36.995	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	105	ASN	0	-0.005	-0.004	37.387	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	106	LEU	0	-0.034	-0.012	39.919	0.002	0.002	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.907	-0.949	39.911	0.020	0.020	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.040	-0.015	42.961	0.001	0.001	0.000	0.000	0.000	0.000
104	A	109	ILE	0	0.046	0.006	41.934	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	110	PRO	0	0.006	0.026	46.421	0.001	0.001	0.000	0.000	0.000	0.000
106	A	111	ILE	0	-0.026	-0.026	45.687	0.000	0.000	0.000	0.000	0.000	0.000
107	A	112	HIS	0	-0.028	-0.019	49.729	0.001	0.001	0.000	0.000	0.000	0.000
108	A	113	SER	0	-0.032	-0.023	51.991	0.000	0.000	0.000	0.000	0.000	0.000
109	A	114	GLU	-1	-0.960	-0.978	54.255	0.003	0.003	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.939	-0.953	55.814	0.006	0.006	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.031	0.021	56.762	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	THR	0	-0.039	-0.044	56.499	0.001	0.001	0.000	0.000	0.000	0.000
113	A	118	ILE	0	-0.038	0.005	52.567	0.000	0.000	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.919	-0.960	53.897	0.012	0.012	0.000	0.000	0.000	0.000
115	A	120	HIS	0	-0.019	-0.022	49.284	0.002	0.002	0.000	0.000	0.000	0.000
116	A	121	VAL	0	-0.008	-0.002	47.983	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	122	CYS	0	-0.032	-0.009	42.294	0.002	0.002	0.000	0.000	0.000	0.000
118	A	123	LEU	0	-0.017	-0.008	43.705	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	124	CYS	0	0.007	0.008	38.453	0.002	0.002	0.000	0.000	0.000	0.000
120	A	125	VAL	0	-0.007	-0.005	38.606	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	126	TYR	0	-0.004	-0.014	34.358	0.004	0.004	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.746	-0.867	33.206	0.055	0.055	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.031	-0.013	32.860	0.000	0.000	0.000	0.000	0.000	0.000
124	A	129	THR	0	0.046	0.009	30.456	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.058	-0.022	31.893	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	131	GLN	0	-0.014	-0.001	29.995	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:PHE)