FMO DATABASE

FMODB ID: ZY36N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1056228.489461
FMO2-HF: Nuclear repulsion	1004598.007814
FMO2-HF: Total energy	-51630.481648
FMO2-MP2: Total energy	-51779.240305

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.
-14.619	-8.397	1.199	-2.91	-4.51	0.021

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 : 0.063 / q_NPA : 0.015

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	-2	SER	0	-0.005	-0.005	2.457	-7.024	-2.599	1.130	-2.202	-3.352	0.016
4	A	-1	ASN	0	0.066	0.024	3.182	-5.029	-3.232	0.069	-0.708	-1.158	0.005
5	A	0	ALA	0	0.020	0.022	4.962	-0.662	-0.662	0.000	0.000	0.000	0.000
6	A	1	MET	0	0.000	-0.001	6.767	-0.209	-0.209	0.000	0.000	0.000	0.000
7	A	2	ALA	0	0.018	0.014	8.449	-0.204	-0.204	0.000	0.000	0.000	0.000
8	A	3	LYS	1	0.927	0.953	7.660	-1.484	-1.484	0.000	0.000	0.000	0.000
9	A	4	SER	0	-0.007	0.019	10.562	-0.105	-0.105	0.000	0.000	0.000	0.000
10	A	5	ARG	1	0.941	0.958	11.821	-0.495	-0.495	0.000	0.000	0.000	0.000
11	A	6	LEU	0	0.032	0.011	12.010	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	7	LEU	0	0.002	0.019	14.567	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	8	LEU	0	0.004	-0.006	16.324	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	9	SER	0	0.003	-0.010	18.101	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	10	GLU	-1	-0.866	-0.913	19.093	0.191	0.191	0.000	0.000	0.000	0.000
16	A	11	LEU	0	-0.061	-0.031	19.843	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	12	LEU	0	-0.032	-0.030	22.482	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	13	ASP	-1	-0.891	-0.940	23.828	0.177	0.177	0.000	0.000	0.000	0.000
19	A	14	GLN	0	-0.114	-0.065	23.693	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	15	LEU	0	-0.058	-0.029	25.768	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	16	SER	0	-0.067	-0.004	28.666	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	17	PHE	0	0.000	-0.006	30.435	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	18	ALA	0	0.000	0.012	34.176	0.000	0.000	0.000	0.000	0.000	0.000
24	A	19	LEU	0	0.024	0.005	37.288	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	20	CYS	0	-0.008	-0.010	39.535	0.001	0.001	0.000	0.000	0.000	0.000
26	A	21	ILE	0	-0.021	0.001	43.012	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	22	VAL	0	-0.019	-0.021	45.838	0.001	0.001	0.000	0.000	0.000	0.000
28	A	23	ARG	1	0.929	0.930	49.413	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	24	ASN	0	-0.014	-0.010	52.737	0.001	0.001	0.000	0.000	0.000	0.000
30	A	25	ASP	-1	-0.787	-0.857	55.274	0.028	0.028	0.000	0.000	0.000	0.000
31	A	26	TYR	0	-0.059	-0.078	52.979	0.000	0.000	0.000	0.000	0.000	0.000
32	A	27	VAL	0	-0.041	0.008	52.183	0.002	0.002	0.000	0.000	0.000	0.000
33	A	28	ILE	0	0.002	-0.001	46.053	0.000	0.000	0.000	0.000	0.000	0.000
34	A	29	VAL	0	-0.027	0.000	47.313	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	30	LYS	1	0.965	0.971	38.616	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	31	VAL	0	0.007	0.005	40.507	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	32	ASN	0	-0.079	-0.040	35.254	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	33	GLU	-1	-0.857	-0.914	31.434	0.098	0.098	0.000	0.000	0.000	0.000
39	A	34	TYR	0	0.017	-0.006	30.605	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	35	PHE	0	-0.001	-0.014	34.507	0.001	0.001	0.000	0.000	0.000	0.000
41	A	36	GLU	-1	-0.827	-0.914	37.276	0.070	0.070	0.000	0.000	0.000	0.000
42	A	37	SER	0	-0.072	-0.026	33.908	0.002	0.002	0.000	0.000	0.000	0.000
43	A	38	ARG	1	0.792	0.863	33.826	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	39	VAL	0	-0.047	-0.018	37.731	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	40	ILE	0	-0.016	-0.012	40.593	0.002	0.002	0.000	0.000	0.000	0.000
46	A	41	PHE	0	-0.047	-0.023	42.995	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	42	ASP	-1	-0.770	-0.865	40.661	0.062	0.062	0.000	0.000	0.000	0.000
48	A	43	GLY	0	0.031	-0.014	40.512	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	44	GLU	-1	-0.975	-0.980	41.994	0.044	0.044	0.000	0.000	0.000	0.000
50	A	45	THR	0	-0.093	-0.057	44.249	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	46	MET	0	-0.053	-0.018	43.836	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	47	GLN	0	-0.052	-0.020	45.816	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	48	GLY	0	0.003	0.000	47.661	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	49	LYS	1	0.850	0.911	49.967	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	50	ASN	0	0.036	0.017	51.260	0.002	0.002	0.000	0.000	0.000	0.000
56	A	51	ILE	0	0.076	0.025	47.813	0.001	0.001	0.000	0.000	0.000	0.000
57	A	52	LEU	0	-0.093	-0.042	50.750	0.001	0.001	0.000	0.000	0.000	0.000
58	A	53	GLU	-1	-0.899	-0.948	53.483	0.034	0.034	0.000	0.000	0.000	0.000
59	A	54	LEU	0	-0.039	-0.005	48.071	0.001	0.001	0.000	0.000	0.000	0.000
60	A	55	PHE	0	0.023	-0.001	44.914	0.002	0.002	0.000	0.000	0.000	0.000
61	A	56	PRO	0	0.089	0.051	50.116	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	57	GLU	-1	-0.990	-0.995	50.789	0.048	0.048	0.000	0.000	0.000	0.000
63	A	58	SER	0	-0.031	-0.025	48.637	0.001	0.001	0.000	0.000	0.000	0.000
64	A	59	ALA	0	-0.041	-0.011	50.933	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	60	ASP	-1	-0.885	-0.945	53.493	0.033	0.033	0.000	0.000	0.000	0.000
66	A	61	TYR	0	-0.119	-0.090	47.077	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	62	LEU	0	0.064	0.014	47.139	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	63	LYS	1	0.869	0.936	51.035	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	64	ARG	1	0.959	0.990	54.075	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	65	LYS	1	0.835	0.922	48.110	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	66	ILE	0	0.023	0.005	49.920	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	67	ASP	-1	-0.772	-0.857	52.155	0.027	0.027	0.000	0.000	0.000	0.000
73	A	68	THR	0	-0.065	-0.047	52.904	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	69	ALA	0	-0.011	0.003	50.741	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	70	LEU	0	-0.008	-0.009	52.767	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	71	VAL	0	-0.053	-0.023	55.674	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	72	ILE	0	-0.089	-0.042	52.960	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	73	GLU	-1	-0.914	-0.952	54.635	0.018	0.018	0.000	0.000	0.000	0.000
79	A	74	SER	0	-0.002	-0.004	50.454	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	75	SER	0	-0.027	-0.009	45.763	0.001	0.001	0.000	0.000	0.000	0.000
81	A	76	SER	0	-0.058	-0.031	46.955	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	77	PHE	0	0.029	0.006	38.441	0.002	0.002	0.000	0.000	0.000	0.000
83	A	78	SER	0	-0.024	-0.007	43.985	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	79	SER	0	0.061	0.043	42.181	0.002	0.002	0.000	0.000	0.000	0.000
85	A	80	TRP	0	-0.015	-0.019	42.749	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	81	GLU	-1	-0.822	-0.869	44.627	0.040	0.040	0.000	0.000	0.000	0.000
87	A	82	GLN	0	-0.024	-0.010	47.715	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	83	LYS	1	0.890	0.925	47.400	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	84	PRO	0	0.026	0.029	46.910	0.002	0.002	0.000	0.000	0.000	0.000
90	A	85	HIS	0	-0.007	-0.011	41.570	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	86	LEU	0	0.016	0.019	43.584	0.001	0.001	0.000	0.000	0.000	0.000
92	A	87	LEU	0	0.017	0.005	38.487	0.002	0.002	0.000	0.000	0.000	0.000
93	A	88	PRO	0	-0.015	0.003	38.069	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	89	PHE	0	-0.072	-0.036	30.507	0.000	0.000	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.991	-1.004	29.629	0.122	0.122	0.000	0.000	0.000	0.000
96	A	101	GLN	0	-0.008	-0.004	34.056	0.002	0.002	0.000	0.000	0.000	0.000
97	A	102	MET	0	0.038	0.020	32.579	0.000	0.000	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.056	-0.021	36.131	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	104	GLN	0	0.044	0.021	37.152	0.000	0.000	0.000	0.000	0.000	0.000
100	A	105	ASN	0	-0.039	-0.024	37.485	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	106	LEU	0	-0.027	-0.006	40.083	0.003	0.003	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.865	-0.917	39.998	0.043	0.043	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.027	-0.010	43.119	0.001	0.001	0.000	0.000	0.000	0.000
104	A	109	ILE	0	0.031	0.001	42.242	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	110	PRO	0	0.008	0.025	46.577	0.001	0.001	0.000	0.000	0.000	0.000
106	A	111	ILE	0	-0.034	-0.029	46.149	0.000	0.000	0.000	0.000	0.000	0.000
107	A	112	HIS	0	-0.039	-0.026	49.889	0.001	0.001	0.000	0.000	0.000	0.000
108	A	113	SER	0	-0.049	-0.059	52.146	0.001	0.001	0.000	0.000	0.000	0.000
109	A	114	GLU	-1	-0.965	-0.987	54.355	0.013	0.013	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.917	-0.939	55.966	0.015	0.015	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.030	0.024	56.908	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	THR	0	-0.064	-0.056	56.651	0.001	0.001	0.000	0.000	0.000	0.000
113	A	118	ILE	0	-0.032	0.012	52.717	0.001	0.001	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.883	-0.915	54.046	0.021	0.021	0.000	0.000	0.000	0.000
115	A	120	HIS	0	-0.027	-0.027	49.498	0.003	0.003	0.000	0.000	0.000	0.000
116	A	121	VAL	0	-0.007	-0.001	48.651	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	122	CYS	0	-0.027	-0.009	42.452	0.002	0.002	0.000	0.000	0.000	0.000
118	A	123	LEU	0	-0.024	-0.006	43.880	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	124	CYS	0	0.012	0.009	38.651	0.002	0.002	0.000	0.000	0.000	0.000
120	A	125	VAL	0	-0.007	-0.009	39.015	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	126	TYR	0	-0.017	-0.037	34.597	0.006	0.006	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.736	-0.828	33.335	0.083	0.083	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.016	-0.010	33.019	0.002	0.002	0.000	0.000	0.000	0.000
124	A	129	THR	0	0.059	0.017	30.629	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.039	-0.006	32.024	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	131	GLN	0	-0.038	-0.021	30.892	0.007	0.007	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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