FMO DATABASE

FMODB ID: 72LYK

Calculation Name: 1QX7-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QX7

Chain ID: M

ChEMBL ID:

UniProt ID: P0DP29

Base Structure: X-ray

Registration Date: 2023-09-20

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	114
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-756106.836362
FMO2-HF: Nuclear repulsion	709496.905392
FMO2-HF: Total energy	-46609.93097
FMO2-MP2: Total energy	-46741.878992

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(M:5:THR)

Summations of interaction energy for fragment #1(M:5:THR)

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.
-5.854	-1.281	7.879	-5.091	-7.361	-0.018

Interaction energy analysis for fragmet #1(M:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.019

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	M	7	GLU	-1	-0.846	-0.946	2.628	-6.842	-2.632	1.074	-2.294	-2.990	-0.014
4	M	8	GLN	0	-0.033	-0.001	1.724	0.566	0.265	6.787	-2.669	-3.817	-0.003
5	M	9	ILE	0	0.036	0.027	3.577	1.332	1.996	0.018	-0.128	-0.554	-0.001
6	M	10	ALA	0	-0.020	-0.010	5.619	1.449	1.449	0.000	0.000	0.000	0.000
7	M	11	GLU	-1	-0.932	-0.972	5.846	0.264	0.264	0.000	0.000	0.000	0.000
8	M	12	PHE	0	-0.005	-0.010	5.522	0.290	0.290	0.000	0.000	0.000	0.000
9	M	13	LYS	1	0.929	0.979	9.229	1.465	1.465	0.000	0.000	0.000	0.000
10	M	14	GLU	-1	-0.984	-0.992	11.283	-0.403	-0.403	0.000	0.000	0.000	0.000
11	M	15	ALA	0	0.015	-0.001	12.344	0.154	0.154	0.000	0.000	0.000	0.000
12	M	16	PHE	0	0.052	0.012	13.005	0.086	0.086	0.000	0.000	0.000	0.000
13	M	17	SER	0	-0.101	-0.048	14.737	0.098	0.098	0.000	0.000	0.000	0.000
14	M	18	LEU	0	-0.051	-0.029	15.856	0.067	0.067	0.000	0.000	0.000	0.000
15	M	19	PHE	0	-0.157	-0.086	16.965	0.101	0.101	0.000	0.000	0.000	0.000
16	M	20	ASP	-1	-0.709	-0.853	20.344	-0.466	-0.466	0.000	0.000	0.000	0.000
17	M	21	LYS	1	0.837	0.937	22.329	0.279	0.279	0.000	0.000	0.000	0.000
18	M	22	ASP	-1	-0.873	-0.956	25.173	-0.242	-0.242	0.000	0.000	0.000	0.000
19	M	23	GLY	0	-0.161	-0.071	25.664	0.013	0.013	0.000	0.000	0.000	0.000
20	M	24	ASP	-1	-0.894	-0.958	24.587	-0.402	-0.402	0.000	0.000	0.000	0.000
21	M	25	GLY	0	-0.066	-0.015	20.800	-0.020	-0.020	0.000	0.000	0.000	0.000
22	M	26	THR	0	-0.025	-0.039	20.229	-0.024	-0.024	0.000	0.000	0.000	0.000
23	M	27	ILE	0	0.009	0.051	17.295	0.049	0.049	0.000	0.000	0.000	0.000
24	M	28	THR	0	0.034	-0.003	20.676	0.018	0.018	0.000	0.000	0.000	0.000
25	M	29	THR	0	0.065	0.029	21.871	-0.009	-0.009	0.000	0.000	0.000	0.000
26	M	30	LYS	1	0.823	0.895	22.786	0.156	0.156	0.000	0.000	0.000	0.000
27	M	31	GLU	-1	-0.828	-0.896	21.274	-0.299	-0.299	0.000	0.000	0.000	0.000
28	M	32	LEU	0	0.045	0.039	16.581	-0.018	-0.018	0.000	0.000	0.000	0.000
29	M	33	GLY	0	0.034	0.001	17.970	-0.007	-0.007	0.000	0.000	0.000	0.000
30	M	34	THR	0	-0.103	-0.051	19.337	0.042	0.042	0.000	0.000	0.000	0.000
31	M	35	VAL	0	0.009	0.028	14.450	0.021	0.021	0.000	0.000	0.000	0.000
32	M	36	MET	0	-0.005	0.003	13.869	-0.020	-0.020	0.000	0.000	0.000	0.000
33	M	37	ARG	1	0.884	0.933	15.744	0.188	0.188	0.000	0.000	0.000	0.000
34	M	38	SER	0	-0.083	-0.039	17.143	0.034	0.034	0.000	0.000	0.000	0.000
35	M	39	LEU	0	0.006	0.013	10.113	0.037	0.037	0.000	0.000	0.000	0.000
36	M	40	GLY	0	-0.003	-0.008	13.005	0.088	0.088	0.000	0.000	0.000	0.000
37	M	41	GLN	0	-0.057	-0.011	12.496	-0.006	-0.006	0.000	0.000	0.000	0.000
38	M	42	ASN	0	-0.021	-0.041	15.575	-0.039	-0.039	0.000	0.000	0.000	0.000
39	M	43	PRO	0	0.037	0.042	17.390	0.037	0.037	0.000	0.000	0.000	0.000
40	M	44	THR	0	-0.087	-0.071	20.121	-0.008	-0.008	0.000	0.000	0.000	0.000
41	M	45	GLU	-1	-0.926	-0.977	23.562	-0.134	-0.134	0.000	0.000	0.000	0.000
42	M	46	ALA	0	-0.017	-0.021	26.116	-0.014	-0.014	0.000	0.000	0.000	0.000
43	M	47	GLU	-1	-0.782	-0.856	21.044	-0.003	-0.003	0.000	0.000	0.000	0.000
44	M	48	LEU	0	-0.040	-0.009	19.654	-0.016	-0.016	0.000	0.000	0.000	0.000
45	M	49	GLN	0	-0.093	-0.067	21.798	-0.036	-0.036	0.000	0.000	0.000	0.000
46	M	50	ASP	-1	-0.900	-0.939	22.046	-0.102	-0.102	0.000	0.000	0.000	0.000
47	M	51	MET	0	-0.014	-0.023	16.985	-0.020	-0.020	0.000	0.000	0.000	0.000
48	M	52	ILE	0	-0.035	-0.019	19.969	-0.038	-0.038	0.000	0.000	0.000	0.000
49	M	53	ASN	0	-0.049	-0.022	22.542	-0.009	-0.009	0.000	0.000	0.000	0.000
50	M	54	GLU	-1	-0.942	-0.952	19.592	-0.222	-0.222	0.000	0.000	0.000	0.000
51	M	55	VAL	0	-0.014	0.009	16.240	-0.001	-0.001	0.000	0.000	0.000	0.000
52	M	56	ASP	-1	-0.836	-0.965	19.512	-0.351	-0.351	0.000	0.000	0.000	0.000
53	M	57	ALA	0	-0.044	-0.002	22.735	0.029	0.029	0.000	0.000	0.000	0.000
54	M	58	ASP	-1	-0.955	-0.973	24.844	-0.248	-0.248	0.000	0.000	0.000	0.000
55	M	59	GLY	0	0.026	0.000	27.411	0.018	0.018	0.000	0.000	0.000	0.000
56	M	60	ASN	0	-0.132	-0.059	26.278	0.015	0.015	0.000	0.000	0.000	0.000
57	M	61	GLY	0	-0.068	-0.009	24.853	0.003	0.003	0.000	0.000	0.000	0.000
58	M	62	THR	0	-0.055	-0.063	22.712	-0.003	-0.003	0.000	0.000	0.000	0.000
59	M	63	ILE	0	0.034	0.038	17.071	-0.001	-0.001	0.000	0.000	0.000	0.000
60	M	64	ASP	-1	-0.814	-0.923	18.008	-0.787	-0.787	0.000	0.000	0.000	0.000
61	M	65	PHE	0	-0.041	-0.016	9.553	-0.108	-0.108	0.000	0.000	0.000	0.000
62	M	66	PRO	0	-0.021	-0.026	12.560	-0.155	-0.155	0.000	0.000	0.000	0.000
63	M	67	GLU	-1	-0.824	-0.900	13.373	-0.574	-0.574	0.000	0.000	0.000	0.000
64	M	68	PHE	0	-0.025	-0.019	11.310	0.036	0.036	0.000	0.000	0.000	0.000
65	M	69	LEU	0	-0.142	-0.058	6.667	-0.189	-0.189	0.000	0.000	0.000	0.000
66	M	70	THR	0	-0.015	-0.035	9.168	-0.212	-0.212	0.000	0.000	0.000	0.000
67	M	71	MET	0	-0.085	-0.007	10.027	0.243	0.243	0.000	0.000	0.000	0.000
68	M	81	SER	0	-0.010	-0.010	26.143	-0.006	-0.006	0.000	0.000	0.000	0.000
69	M	82	GLU	-1	-0.925	-0.990	27.032	-0.101	-0.101	0.000	0.000	0.000	0.000
70	M	83	GLU	-1	-0.834	-0.919	26.527	-0.079	-0.079	0.000	0.000	0.000	0.000
71	M	84	GLU	-1	-0.990	-0.969	23.338	-0.213	-0.213	0.000	0.000	0.000	0.000
72	M	85	ILE	0	0.027	-0.019	26.377	0.011	0.011	0.000	0.000	0.000	0.000
73	M	86	ARG	1	0.778	0.856	29.558	0.093	0.093	0.000	0.000	0.000	0.000
74	M	87	GLU	-1	-0.974	-0.981	27.583	-0.054	-0.054	0.000	0.000	0.000	0.000
75	M	88	ALA	0	-0.076	-0.022	29.766	0.003	0.003	0.000	0.000	0.000	0.000
76	M	89	PHE	0	-0.069	0.044	31.140	0.004	0.004	0.000	0.000	0.000	0.000
77	M	97	ASN	0	-0.055	-0.044	37.685	0.004	0.004	0.000	0.000	0.000	0.000
78	M	98	GLY	0	0.037	0.024	38.710	0.003	0.003	0.000	0.000	0.000	0.000
79	M	99	TYR	0	-0.057	-0.029	40.484	-0.002	-0.002	0.000	0.000	0.000	0.000
80	M	100	ILE	0	-0.020	-0.012	36.787	0.003	0.003	0.000	0.000	0.000	0.000
81	M	101	SER	0	-0.002	0.014	40.143	-0.001	-0.001	0.000	0.000	0.000	0.000
82	M	115	LYS	1	0.837	0.906	28.412	0.162	0.162	0.000	0.000	0.000	0.000
83	M	116	LEU	0	-0.041	-0.017	30.022	0.007	0.007	0.000	0.000	0.000	0.000
84	M	117	THR	0	-0.066	-0.064	33.661	-0.002	-0.002	0.000	0.000	0.000	0.000
85	M	118	ASP	-1	-0.853	-0.930	36.752	-0.107	-0.107	0.000	0.000	0.000	0.000
86	M	119	GLU	-1	-0.963	-0.976	39.784	-0.104	-0.104	0.000	0.000	0.000	0.000
87	M	120	GLU	-1	-0.721	-0.841	36.219	-0.146	-0.146	0.000	0.000	0.000	0.000
88	M	121	VAL	0	-0.034	-0.019	37.668	0.005	0.005	0.000	0.000	0.000	0.000
89	M	122	ASP	-1	-0.947	-0.975	40.052	-0.077	-0.077	0.000	0.000	0.000	0.000
90	M	123	GLU	-1	-0.994	-1.004	42.252	-0.097	-0.097	0.000	0.000	0.000	0.000
91	M	124	MET	0	-0.006	-0.008	36.458	0.003	0.003	0.000	0.000	0.000	0.000
92	M	125	ILE	0	-0.039	-0.019	41.890	0.006	0.006	0.000	0.000	0.000	0.000
93	M	126	ARG	1	0.823	0.908	44.146	0.067	0.067	0.000	0.000	0.000	0.000
94	M	127	GLU	-1	-0.974	-0.974	43.575	-0.076	-0.076	0.000	0.000	0.000	0.000
95	M	128	ALA	0	-0.002	0.002	42.908	0.004	0.004	0.000	0.000	0.000	0.000
96	M	129	ASP	-1	-0.950	-0.975	45.063	-0.043	-0.043	0.000	0.000	0.000	0.000
97	M	130	ILE	0	-0.030	-0.007	46.452	0.002	0.002	0.000	0.000	0.000	0.000
98	M	131	ASP	-1	-0.931	-0.980	47.471	-0.028	-0.028	0.000	0.000	0.000	0.000
99	M	132	GLY	0	-0.102	-0.047	49.326	0.002	0.002	0.000	0.000	0.000	0.000
100	M	133	ASP	-1	-0.965	-0.983	48.965	-0.026	-0.026	0.000	0.000	0.000	0.000
101	M	134	GLY	0	-0.066	-0.042	46.383	0.000	0.000	0.000	0.000	0.000	0.000
102	M	135	GLN	0	-0.009	0.012	43.967	-0.005	-0.005	0.000	0.000	0.000	0.000
103	M	136	VAL	0	0.036	0.011	42.471	0.001	0.001	0.000	0.000	0.000	0.000
104	M	137	ASN	0	0.000	-0.017	41.821	0.005	0.005	0.000	0.000	0.000	0.000
105	M	138	TYR	-1	-0.929	-0.990	34.992	-0.046	-0.046	0.000	0.000	0.000	0.000
106	M	139	GLU	-1	-0.699	-0.888	35.445	-0.079	-0.079	0.000	0.000	0.000	0.000
107	M	140	GLU	-1	-0.900	-0.954	37.714	-0.058	-0.058	0.000	0.000	0.000	0.000
108	M	141	PHE	0	-0.020	-0.019	37.186	-0.004	-0.004	0.000	0.000	0.000	0.000
109	M	142	VAL	0	-0.082	0.002	33.030	-0.009	-0.009	0.000	0.000	0.000	0.000
110	M	143	GLN	0	-0.048	-0.024	34.082	-0.005	-0.005	0.000	0.000	0.000	0.000
111	M	144	MET	0	-0.034	0.005	36.716	-0.001	-0.001	0.000	0.000	0.000	0.000
112	M	145	MET	0	-0.044	-0.033	32.410	-0.005	-0.005	0.000	0.000	0.000	0.000
113	M	146	THR	0	0.015	0.020	32.010	-0.010	-0.010	0.000	0.000	0.000	0.000
114	M	147	ALA	0	-0.092	-0.022	32.919	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:5:THR)