FMO DATABASE

FMODB ID: R5R98

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1055797.678416
FMO2-HF: Nuclear repulsion	1004166.913111
FMO2-HF: Total energy	-51630.765304
FMO2-MP2: Total energy	-51779.537456

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.
-21.461	-14.703	3.651	-4.051	-6.36	0.037

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 : 0.099 / q_NPA : 0.033

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	0.004	0.003	2.379	-6.515	-2.525	1.406	-2.065	-3.332	0.016
4	A	-1	ASN	0	0.035	0.020	2.412	-11.155	-8.626	2.246	-1.944	-2.832	0.021
5	A	0	ALA	0	0.024	0.023	4.538	-1.093	-0.854	-0.001	-0.042	-0.196	0.000
6	A	1	MET	0	0.006	0.001	6.442	-0.248	-0.248	0.000	0.000	0.000	0.000
7	A	2	ALA	0	0.029	0.015	8.036	-0.241	-0.241	0.000	0.000	0.000	0.000
8	A	3	LYS	1	0.916	0.940	6.786	-2.195	-2.195	0.000	0.000	0.000	0.000
9	A	4	SER	0	-0.008	0.018	10.122	-0.146	-0.146	0.000	0.000	0.000	0.000
10	A	5	ARG	1	0.912	0.936	11.044	-0.601	-0.601	0.000	0.000	0.000	0.000
11	A	6	LEU	0	0.011	0.008	11.492	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	7	LEU	0	0.009	0.011	14.105	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	8	LEU	0	-0.016	-0.009	15.945	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	9	SER	0	-0.019	-0.010	17.834	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	10	GLU	-1	-0.845	-0.899	18.750	0.245	0.245	0.000	0.000	0.000	0.000
16	A	11	LEU	0	-0.047	-0.028	19.228	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	12	LEU	0	-0.018	-0.017	21.930	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	13	ASP	-1	-0.860	-0.931	22.916	0.227	0.227	0.000	0.000	0.000	0.000
19	A	14	GLN	0	-0.091	-0.051	23.018	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	15	LEU	0	-0.066	-0.026	25.174	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	16	SER	0	-0.064	-0.025	27.980	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	17	PHE	0	-0.021	-0.011	29.677	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	18	ALA	0	-0.019	0.001	33.493	0.000	0.000	0.000	0.000	0.000	0.000
24	A	19	LEU	0	0.006	-0.011	36.654	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	20	CYS	0	-0.040	-0.028	39.111	0.001	0.001	0.000	0.000	0.000	0.000
26	A	21	ILE	0	-0.014	0.000	42.512	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	22	VAL	0	0.011	-0.001	45.416	0.001	0.001	0.000	0.000	0.000	0.000
28	A	23	ARG	1	0.911	0.921	49.049	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	24	ASN	0	-0.040	-0.028	52.386	0.002	0.002	0.000	0.000	0.000	0.000
30	A	25	ASP	-1	-0.782	-0.855	54.890	0.034	0.034	0.000	0.000	0.000	0.000
31	A	26	TYR	0	-0.028	-0.048	52.399	0.000	0.000	0.000	0.000	0.000	0.000
32	A	27	VAL	0	-0.042	-0.001	51.791	0.003	0.003	0.000	0.000	0.000	0.000
33	A	28	ILE	0	-0.002	0.001	45.872	0.000	0.000	0.000	0.000	0.000	0.000
34	A	29	VAL	0	-0.031	-0.006	47.189	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	30	LYS	1	0.889	0.935	38.058	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	31	VAL	0	0.063	0.047	40.223	0.000	0.000	0.000	0.000	0.000	0.000
37	A	32	ASN	0	-0.037	-0.013	34.345	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	33	GLU	-1	-0.833	-0.910	31.183	0.116	0.116	0.000	0.000	0.000	0.000
39	A	34	TYR	0	0.005	-0.012	30.046	0.000	0.000	0.000	0.000	0.000	0.000
40	A	35	PHE	0	0.001	-0.010	34.069	0.001	0.001	0.000	0.000	0.000	0.000
41	A	36	GLU	-1	-0.825	-0.930	37.022	0.080	0.080	0.000	0.000	0.000	0.000
42	A	37	SER	0	-0.103	-0.046	33.347	0.003	0.003	0.000	0.000	0.000	0.000
43	A	38	ARG	1	0.795	0.872	33.119	-0.108	-0.108	0.000	0.000	0.000	0.000
44	A	39	VAL	0	-0.011	-0.005	37.330	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	40	ILE	0	-0.045	-0.021	40.494	0.003	0.003	0.000	0.000	0.000	0.000
46	A	41	PHE	0	-0.031	-0.022	42.154	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	42	ASP	-1	-0.761	-0.842	40.304	0.070	0.070	0.000	0.000	0.000	0.000
48	A	43	GLY	0	0.055	0.001	40.305	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	44	GLU	-1	-0.976	-0.976	41.896	0.049	0.049	0.000	0.000	0.000	0.000
50	A	45	THR	0	-0.098	-0.079	44.378	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	46	MET	0	-0.057	-0.015	43.321	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	47	GLN	0	-0.033	-0.020	45.641	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	48	GLY	0	0.010	0.017	47.266	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	49	LYS	1	0.808	0.888	49.076	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	50	ASN	0	0.041	0.013	50.872	0.002	0.002	0.000	0.000	0.000	0.000
56	A	51	ILE	0	0.063	0.024	47.438	0.002	0.002	0.000	0.000	0.000	0.000
57	A	52	LEU	0	-0.082	-0.043	50.176	0.002	0.002	0.000	0.000	0.000	0.000
58	A	53	GLU	-1	-0.914	-0.947	53.066	0.040	0.040	0.000	0.000	0.000	0.000
59	A	54	LEU	0	-0.024	-0.003	47.581	0.001	0.001	0.000	0.000	0.000	0.000
60	A	55	PHE	0	0.023	0.001	44.621	0.003	0.003	0.000	0.000	0.000	0.000
61	A	56	PRO	0	0.052	0.030	49.653	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	57	GLU	-1	-0.963	-0.981	50.059	0.059	0.059	0.000	0.000	0.000	0.000
63	A	58	SER	0	-0.052	-0.040	48.300	0.002	0.002	0.000	0.000	0.000	0.000
64	A	59	ALA	0	0.012	0.020	50.534	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	60	ASP	-1	-0.910	-0.961	53.294	0.040	0.040	0.000	0.000	0.000	0.000
66	A	61	TYR	0	-0.126	-0.093	46.563	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	62	LEU	0	0.058	0.018	46.511	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	63	LYS	1	0.818	0.913	50.390	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	64	ARG	1	0.960	0.989	53.729	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	65	LYS	1	0.829	0.899	47.545	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	66	ILE	0	0.025	0.016	49.290	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	67	ASP	-1	-0.776	-0.882	51.780	0.034	0.034	0.000	0.000	0.000	0.000
73	A	68	THR	0	-0.050	-0.039	52.445	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	69	ALA	0	0.000	0.006	50.311	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	70	LEU	0	-0.008	-0.007	52.375	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	71	VAL	0	-0.065	-0.027	55.387	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	72	ILE	0	-0.083	-0.043	52.703	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	73	GLU	-1	-0.929	-0.960	54.106	0.024	0.024	0.000	0.000	0.000	0.000
79	A	74	SER	0	-0.003	0.000	49.797	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	75	SER	0	-0.017	-0.010	45.359	0.001	0.001	0.000	0.000	0.000	0.000
81	A	76	SER	0	-0.052	-0.023	46.444	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	77	PHE	0	0.036	0.014	37.930	0.002	0.002	0.000	0.000	0.000	0.000
83	A	78	SER	0	-0.044	-0.023	43.387	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	79	SER	0	0.063	0.039	41.731	0.003	0.003	0.000	0.000	0.000	0.000
85	A	80	TRP	0	0.003	-0.008	42.278	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	81	GLU	-1	-0.826	-0.860	44.107	0.053	0.053	0.000	0.000	0.000	0.000
87	A	82	GLN	0	-0.012	0.001	47.135	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	83	LYS	1	0.882	0.926	46.669	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	84	PRO	0	0.032	0.034	46.434	0.003	0.003	0.000	0.000	0.000	0.000
90	A	85	HIS	0	-0.011	-0.016	41.343	0.000	0.000	0.000	0.000	0.000	0.000
91	A	86	LEU	0	0.004	0.014	42.841	0.001	0.001	0.000	0.000	0.000	0.000
92	A	87	LEU	0	0.028	0.017	37.752	0.002	0.002	0.000	0.000	0.000	0.000
93	A	88	PRO	0	-0.027	0.009	37.703	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	89	PHE	0	-0.064	-0.054	30.165	0.002	0.002	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.981	-1.000	29.053	0.161	0.161	0.000	0.000	0.000	0.000
96	A	101	GLN	0	-0.013	-0.012	33.306	0.001	0.001	0.000	0.000	0.000	0.000
97	A	102	MET	0	0.013	0.003	31.905	0.003	0.003	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.052	-0.008	35.744	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	104	GLN	0	0.030	0.009	36.663	0.002	0.002	0.000	0.000	0.000	0.000
100	A	105	ASN	0	-0.035	-0.028	37.018	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	106	LEU	0	-0.011	0.001	39.586	0.003	0.003	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.855	-0.913	39.592	0.058	0.058	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.016	-0.002	42.824	0.001	0.001	0.000	0.000	0.000	0.000
104	A	109	ILE	0	0.022	-0.001	41.675	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	110	PRO	0	0.004	0.022	46.165	0.001	0.001	0.000	0.000	0.000	0.000
106	A	111	ILE	0	-0.040	-0.028	45.817	0.000	0.000	0.000	0.000	0.000	0.000
107	A	112	HIS	0	-0.036	-0.030	49.540	0.001	0.001	0.000	0.000	0.000	0.000
108	A	113	SER	0	-0.041	-0.056	51.779	0.001	0.001	0.000	0.000	0.000	0.000
109	A	114	GLU	-1	-0.963	-0.991	53.932	0.017	0.017	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.918	-0.934	55.757	0.019	0.019	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.007	0.015	56.679	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	THR	0	-0.053	-0.050	56.479	0.002	0.002	0.000	0.000	0.000	0.000
113	A	118	ILE	0	-0.030	0.006	52.386	0.001	0.001	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.866	-0.893	53.966	0.026	0.026	0.000	0.000	0.000	0.000
115	A	120	HIS	0	-0.018	-0.019	49.512	0.003	0.003	0.000	0.000	0.000	0.000
116	A	121	VAL	0	0.006	0.002	48.167	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	122	CYS	0	-0.031	-0.008	41.942	0.002	0.002	0.000	0.000	0.000	0.000
118	A	123	LEU	0	-0.018	-0.007	43.587	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	124	CYS	0	-0.009	-0.001	38.440	0.002	0.002	0.000	0.000	0.000	0.000
120	A	125	VAL	0	0.016	-0.004	38.452	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	126	TYR	0	-0.012	-0.025	33.984	0.007	0.007	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.740	-0.826	32.704	0.105	0.105	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.013	-0.008	32.575	0.003	0.003	0.000	0.000	0.000	0.000
124	A	129	THR	0	0.032	0.021	30.157	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.018	-0.002	32.056	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	131	GLN	0	-0.033	-0.019	30.460	0.009	0.009	0.000	0.000	0.000	0.000

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