FMO DATABASE

FMODB ID: LZQG9

Calculation Name: 5KXF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KXF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8LPQ9

Base Structure: X-ray

Registration Date: 2023-06-22

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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1080043.283171
FMO2-HF: Nuclear repulsion	1029891.219055
FMO2-HF: Total energy	-50152.064116
FMO2-MP2: Total energy	-50294.749439

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:439:HIS)

Summations of interaction energy for fragment #1(A:439:HIS)

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.
-1.687	-0.221	-0.014	-0.67	-0.781	0.003

Interaction energy analysis for fragmet #1(A:439:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.008

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	441	TRP	0	-0.028	-0.014	3.838	-1.460	0.006	-0.014	-0.670	-0.781	0.003
4	A	442	ARG	1	0.938	0.951	6.434	-0.134	-0.134	0.000	0.000	0.000	0.000
5	A	443	GLY	0	0.001	0.006	8.478	-0.029	-0.029	0.000	0.000	0.000	0.000
6	A	444	MET	0	-0.018	0.010	11.866	0.081	0.081	0.000	0.000	0.000	0.000
7	A	445	ILE	0	0.018	0.019	15.625	-0.093	-0.093	0.000	0.000	0.000	0.000
8	A	446	ALA	0	0.015	0.007	18.139	0.044	0.044	0.000	0.000	0.000	0.000
9	A	447	LYS	1	0.980	1.007	21.423	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	448	GLY	0	-0.018	-0.009	24.825	0.016	0.016	0.000	0.000	0.000	0.000
11	A	449	GLY	0	-0.014	-0.019	23.672	0.005	0.005	0.000	0.000	0.000	0.000
12	A	450	THR	0	-0.022	0.000	24.243	0.019	0.019	0.000	0.000	0.000	0.000
13	A	451	PRO	0	0.001	-0.015	21.060	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	452	VAL	0	-0.056	-0.020	21.204	0.005	0.005	0.000	0.000	0.000	0.000
15	A	453	CYS	0	-0.030	-0.028	17.553	0.010	0.010	0.000	0.000	0.000	0.000
16	A	454	CYS	0	-0.010	0.013	14.046	-0.057	-0.057	0.000	0.000	0.000	0.000
17	A	455	ALA	0	-0.015	-0.007	13.538	0.023	0.023	0.000	0.000	0.000	0.000
18	A	456	ARG	1	0.865	0.914	8.198	-1.191	-1.191	0.000	0.000	0.000	0.000
19	A	457	CYS	0	-0.060	-0.032	9.434	-0.125	-0.125	0.000	0.000	0.000	0.000
20	A	458	VAL	0	0.020	0.033	9.257	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	459	PRO	0	0.028	-0.001	9.239	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	460	MET	0	0.023	0.015	12.257	0.158	0.158	0.000	0.000	0.000	0.000
23	A	461	GLY	0	0.002	0.018	15.423	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	462	LYS	1	0.594	0.915	13.802	0.678	0.678	0.000	0.000	0.000	0.000
25	A	463	GLY	0	-0.016	0.002	14.696	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	464	ILE	0	-0.103	-0.063	13.357	-0.094	-0.094	0.000	0.000	0.000	0.000
27	A	465	GLU	-1	-0.765	-0.864	11.225	-0.941	-0.941	0.000	0.000	0.000	0.000
28	A	466	THR	0	0.011	0.017	10.809	-0.309	-0.309	0.000	0.000	0.000	0.000
29	A	467	LYS	1	0.884	0.946	7.045	2.199	2.199	0.000	0.000	0.000	0.000
30	A	468	LEU	0	0.015	0.004	9.630	0.288	0.288	0.000	0.000	0.000	0.000
31	A	469	PRO	0	0.069	0.043	10.395	-0.091	-0.091	0.000	0.000	0.000	0.000
32	A	470	GLU	-1	-0.916	-0.966	11.389	-0.156	-0.156	0.000	0.000	0.000	0.000
33	A	471	VAL	0	-0.030	-0.026	12.364	0.114	0.114	0.000	0.000	0.000	0.000
34	A	472	VAL	0	0.035	0.038	14.323	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	473	ASN	0	0.029	-0.006	16.825	0.084	0.084	0.000	0.000	0.000	0.000
36	A	474	CYS	0	-0.059	-0.019	20.463	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	475	SER	0	-0.058	-0.017	23.117	0.026	0.026	0.000	0.000	0.000	0.000
38	A	476	ALA	0	0.029	0.004	25.687	0.012	0.012	0.000	0.000	0.000	0.000
39	A	477	ARG	1	0.916	0.943	26.882	0.058	0.058	0.000	0.000	0.000	0.000
40	A	478	THR	0	0.010	0.019	27.797	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	479	ASP	-1	-0.883	-0.933	30.594	-0.089	-0.089	0.000	0.000	0.000	0.000
42	A	480	LEU	0	0.046	0.015	29.057	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	481	ASN	0	0.043	0.017	32.011	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	482	MET	0	-0.051	-0.025	32.692	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	483	LEU	0	0.003	0.005	26.092	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	484	ALA	0	0.037	0.015	29.991	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	485	LYS	1	0.909	0.955	32.221	0.126	0.126	0.000	0.000	0.000	0.000
48	A	486	HIS	0	0.005	-0.001	28.674	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	487	TYR	0	0.033	0.001	26.089	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	488	ALA	0	-0.039	0.005	29.362	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	489	VAL	0	-0.020	-0.013	30.906	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	490	ALA	0	-0.041	-0.014	26.095	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	491	ILE	0	-0.020	-0.021	25.500	0.007	0.007	0.000	0.000	0.000	0.000
54	A	492	GLY	0	-0.019	-0.005	22.401	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	493	CYS	0	0.013	-0.011	22.044	0.034	0.034	0.000	0.000	0.000	0.000
56	A	494	GLU	-1	-0.790	-0.874	15.350	-0.943	-0.943	0.000	0.000	0.000	0.000
57	A	495	ILE	0	0.055	-0.112	17.648	0.023	0.023	0.000	0.000	0.000	0.000
58	A	496	VAL	0	-0.013	-0.003	12.580	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	497	PHE	0	0.019	0.006	14.536	0.053	0.053	0.000	0.000	0.000	0.000
60	A	498	PHE	0	0.034	0.023	13.303	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	499	VAL	0	-0.035	0.029	12.982	0.013	0.013	0.000	0.000	0.000	0.000
62	A	500	PRO	0	0.025	0.015	14.556	0.000	0.000	0.000	0.000	0.000	0.000
63	A	501	ASP	-1	-0.860	-0.930	11.209	1.151	1.151	0.000	0.000	0.000	0.000
64	A	502	ARG	1	0.941	0.970	13.523	-0.797	-0.797	0.000	0.000	0.000	0.000
65	A	503	GLU	-1	-0.917	-0.952	16.073	0.439	0.439	0.000	0.000	0.000	0.000
66	A	504	GLU	-1	-0.839	-0.928	18.034	0.566	0.566	0.000	0.000	0.000	0.000
67	A	505	ASP	-1	-0.849	-0.927	16.466	0.435	0.435	0.000	0.000	0.000	0.000
68	A	506	PHE	0	-0.020	-0.020	19.686	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	507	ALA	0	0.010	-0.007	21.530	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	508	SER	0	0.072	0.019	22.447	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	509	TYR	0	-0.063	-0.074	18.146	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	510	THR	0	0.004	-0.008	22.009	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	511	GLU	-1	-0.966	-0.969	25.024	0.053	0.053	0.000	0.000	0.000	0.000
74	A	512	PHE	0	-0.011	-0.016	21.883	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	513	LEU	0	0.042	0.011	22.691	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	514	ARG	1	0.969	1.012	26.057	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	515	TYR	0	-0.010	-0.001	27.640	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	516	LEU	0	-0.063	-0.021	24.496	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	517	SER	0	0.022	-0.023	29.036	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	518	SER	0	-0.050	-0.024	30.858	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	519	LYS	1	0.821	0.914	33.176	0.009	0.009	0.000	0.000	0.000	0.000
82	A	520	ASP	-1	-0.837	-0.902	32.907	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	521	ARG	1	0.863	0.927	30.468	0.058	0.058	0.000	0.000	0.000	0.000
84	A	522	ALA	0	0.014	0.015	25.880	0.005	0.005	0.000	0.000	0.000	0.000
85	A	523	GLY	0	-0.014	-0.033	24.506	0.005	0.005	0.000	0.000	0.000	0.000
86	A	524	VAL	0	-0.002	0.006	23.807	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	525	ALA	0	0.007	-0.004	19.308	0.029	0.029	0.000	0.000	0.000	0.000
88	A	526	LYS	1	0.929	0.964	19.339	0.347	0.347	0.000	0.000	0.000	0.000
89	A	527	LEU	0	0.015	0.013	14.156	0.014	0.014	0.000	0.000	0.000	0.000
90	A	528	ASP	-1	-0.871	-0.940	11.916	-0.975	-0.975	0.000	0.000	0.000	0.000
91	A	529	ASP	-1	-0.874	-0.902	15.350	-0.792	-0.792	0.000	0.000	0.000	0.000
92	A	530	GLY	0	-0.025	-0.017	17.170	0.052	0.052	0.000	0.000	0.000	0.000
93	A	531	THR	0	-0.059	-0.061	17.725	0.078	0.078	0.000	0.000	0.000	0.000
94	A	532	THR	0	-0.073	-0.029	19.588	0.022	0.022	0.000	0.000	0.000	0.000
95	A	533	LEU	0	0.022	0.008	16.205	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	534	PHE	0	-0.009	-0.007	20.120	0.051	0.051	0.000	0.000	0.000	0.000
97	A	535	LEU	0	-0.029	-0.014	18.882	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	536	VAL	0	0.031	0.008	22.076	0.027	0.027	0.000	0.000	0.000	0.000
99	A	537	PRO	0	0.017	0.016	23.479	0.011	0.011	0.000	0.000	0.000	0.000
100	A	538	PRO	0	-0.008	-0.016	24.473	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	539	SER	0	-0.037	-0.026	27.078	0.002	0.002	0.000	0.000	0.000	0.000
102	A	540	ASP	-1	-0.825	-0.916	29.874	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	541	PHE	0	0.019	0.014	27.593	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	542	LEU	0	-0.044	-0.022	24.750	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	543	THR	0	-0.013	-0.010	27.952	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	544	ASP	-1	-0.870	-0.941	30.181	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	545	VAL	0	-0.069	-0.031	30.287	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	546	LEU	0	-0.063	-0.038	24.462	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	547	GLN	0	-0.037	0.010	27.290	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	548	VAL	0	-0.021	-0.004	23.180	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	549	THR	0	0.010	-0.008	23.545	0.015	0.015	0.000	0.000	0.000	0.000
112	A	550	ARG	1	0.962	1.008	24.320	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	551	GLN	0	-0.003	-0.009	19.190	0.055	0.055	0.000	0.000	0.000	0.000
114	A	552	GLU	-1	-0.882	-0.937	23.981	0.051	0.051	0.000	0.000	0.000	0.000
115	A	553	ARG	1	0.882	0.927	18.504	-0.175	-0.175	0.000	0.000	0.000	0.000
116	A	554	LEU	0	0.031	0.014	19.206	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	555	TYR	0	-0.011	-0.018	18.858	0.009	0.009	0.000	0.000	0.000	0.000
118	A	556	GLY	0	0.032	0.013	17.283	0.009	0.009	0.000	0.000	0.000	0.000
119	A	557	VAL	0	-0.019	-0.017	18.323	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	558	VAL	0	0.084	0.045	17.008	0.026	0.026	0.000	0.000	0.000	0.000
121	A	559	LEU	0	-0.025	-0.007	20.074	0.004	0.004	0.000	0.000	0.000	0.000
122	A	560	LYS	1	0.955	0.980	20.966	0.513	0.513	0.000	0.000	0.000	0.000
123	A	561	LEU	0	0.032	0.019	23.577	0.026	0.026	0.000	0.000	0.000	0.000
124	A	562	PRO	0	0.012	-0.001	26.823	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	563	PRO	0	-0.034	-0.017	26.371	0.002	0.002	0.000	0.000	0.000	0.000
126	A	564	PRO	0	0.024	0.014	28.964	0.020	0.020	0.000	0.000	0.000	0.000
127	A	565	ALA	0	-0.001	0.011	31.767	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:439:HIS)