FMO DATABASE

FMODB ID: 94L72

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1079951.526285
FMO2-HF: Nuclear repulsion	1029798.376385
FMO2-HF: Total energy	-50153.1499
FMO2-MP2: Total energy	-50295.81535

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.
-1.987	-0.517	-0.015	-0.675	-0.78	0.004

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 : 0.003 / q_NPA : -0.010

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	-0.022	-0.014	3.838	-1.483	-0.013	-0.015	-0.675	-0.780	0.004
4	A	442	ARG	1	0.858	0.892	6.399	-0.093	-0.093	0.000	0.000	0.000	0.000
5	A	443	GLY	0	0.023	0.023	8.502	0.006	0.006	0.000	0.000	0.000	0.000
6	A	444	MET	0	-0.026	0.007	11.862	0.071	0.071	0.000	0.000	0.000	0.000
7	A	445	ILE	0	0.008	0.011	15.613	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	446	ALA	0	0.023	0.011	18.122	0.048	0.048	0.000	0.000	0.000	0.000
9	A	447	LYS	1	0.961	1.000	21.410	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	448	GLY	0	-0.006	-0.002	24.808	0.018	0.018	0.000	0.000	0.000	0.000
11	A	449	GLY	0	-0.014	-0.020	23.670	0.008	0.008	0.000	0.000	0.000	0.000
12	A	450	THR	0	-0.023	-0.003	24.246	0.021	0.021	0.000	0.000	0.000	0.000
13	A	451	PRO	0	0.002	-0.015	21.033	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	452	VAL	0	-0.060	-0.021	21.226	0.005	0.005	0.000	0.000	0.000	0.000
15	A	453	CYS	0	-0.043	-0.031	17.641	0.008	0.008	0.000	0.000	0.000	0.000
16	A	454	CYS	0	-0.022	0.003	14.125	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	455	ALA	0	-0.022	-0.022	13.554	0.019	0.019	0.000	0.000	0.000	0.000
18	A	456	ARG	1	0.848	0.905	8.678	-0.980	-0.980	0.000	0.000	0.000	0.000
19	A	457	CYS	0	-0.046	-0.026	9.468	-0.111	-0.111	0.000	0.000	0.000	0.000
20	A	458	VAL	0	0.012	0.031	9.257	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	459	PRO	0	0.040	0.005	9.357	0.009	0.009	0.000	0.000	0.000	0.000
22	A	460	MET	0	0.021	0.006	12.263	0.182	0.182	0.000	0.000	0.000	0.000
23	A	461	GLY	0	0.004	0.025	15.554	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	462	LYS	1	0.716	0.847	12.781	0.975	0.975	0.000	0.000	0.000	0.000
25	A	463	GLY	0	-0.045	-0.019	13.834	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	464	ILE	0	-0.114	-0.058	12.715	-0.156	-0.156	0.000	0.000	0.000	0.000
27	A	465	GLU	-1	-0.753	-0.850	10.155	-1.032	-1.032	0.000	0.000	0.000	0.000
28	A	466	THR	0	-0.022	-0.012	10.590	-0.335	-0.335	0.000	0.000	0.000	0.000
29	A	467	LYS	1	0.803	0.898	7.592	1.343	1.343	0.000	0.000	0.000	0.000
30	A	468	LEU	0	0.022	0.006	9.534	0.304	0.304	0.000	0.000	0.000	0.000
31	A	469	PRO	0	0.056	0.034	10.383	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	470	GLU	-1	-0.920	-0.954	11.278	-0.068	-0.068	0.000	0.000	0.000	0.000
33	A	471	VAL	0	-0.029	-0.031	12.370	0.091	0.091	0.000	0.000	0.000	0.000
34	A	472	VAL	0	0.037	0.037	14.179	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	473	ASN	0	0.029	0.002	16.807	0.080	0.080	0.000	0.000	0.000	0.000
36	A	474	CYS	0	-0.048	-0.021	20.448	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	475	SER	0	-0.051	-0.015	23.093	0.027	0.027	0.000	0.000	0.000	0.000
38	A	476	ALA	0	0.024	0.005	25.668	0.014	0.014	0.000	0.000	0.000	0.000
39	A	477	ARG	1	0.908	0.944	26.851	0.074	0.074	0.000	0.000	0.000	0.000
40	A	478	THR	0	0.034	0.026	27.745	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	479	ASP	-1	-0.834	-0.887	30.537	-0.113	-0.113	0.000	0.000	0.000	0.000
42	A	480	LEU	0	0.049	0.019	28.903	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	481	ASN	0	0.040	0.014	31.672	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	482	MET	0	-0.039	-0.016	32.313	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	483	LEU	0	0.001	0.002	25.569	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	484	ALA	0	0.040	0.018	29.464	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	485	LYS	1	0.913	0.958	31.652	0.148	0.148	0.000	0.000	0.000	0.000
48	A	486	HIS	0	-0.004	-0.007	28.213	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	487	TYR	0	-0.001	-0.017	25.455	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	488	ALA	0	-0.045	0.004	28.823	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	489	VAL	0	-0.002	-0.012	30.478	0.000	0.000	0.000	0.000	0.000	0.000
52	A	490	ALA	0	-0.053	-0.015	25.652	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	491	ILE	0	-0.012	-0.020	25.040	0.008	0.008	0.000	0.000	0.000	0.000
54	A	492	GLY	0	-0.015	-0.001	21.937	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	493	CYS	0	0.001	-0.014	21.486	0.042	0.042	0.000	0.000	0.000	0.000
56	A	494	GLU	-1	-0.746	-0.850	15.303	-1.087	-1.087	0.000	0.000	0.000	0.000
57	A	495	ILE	0	-0.004	-0.032	16.913	0.035	0.035	0.000	0.000	0.000	0.000
58	A	496	VAL	0	-0.019	-0.001	11.802	-0.086	-0.086	0.000	0.000	0.000	0.000
59	A	497	PHE	0	0.011	0.004	14.695	0.086	0.086	0.000	0.000	0.000	0.000
60	A	498	PHE	0	0.027	0.016	12.994	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	499	VAL	0	-0.024	-0.001	13.040	0.031	0.031	0.000	0.000	0.000	0.000
62	A	500	PRO	0	0.030	0.017	14.582	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	501	ASP	-1	-0.844	-0.906	11.361	0.980	0.980	0.000	0.000	0.000	0.000
64	A	502	ARG	1	0.835	0.889	13.544	-0.545	-0.545	0.000	0.000	0.000	0.000
65	A	503	GLU	-1	-0.863	-0.918	16.094	0.458	0.458	0.000	0.000	0.000	0.000
66	A	504	GLU	-1	-0.775	-0.867	18.296	0.503	0.503	0.000	0.000	0.000	0.000
67	A	505	ASP	-1	-0.813	-0.899	16.610	0.349	0.349	0.000	0.000	0.000	0.000
68	A	506	PHE	0	-0.017	-0.020	19.709	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	507	ALA	0	0.009	-0.002	21.554	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	508	SER	0	0.068	0.018	22.343	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	509	TYR	0	-0.018	-0.021	18.543	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	510	THR	0	-0.011	-0.021	22.035	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	511	GLU	-1	-0.934	-0.952	25.050	0.019	0.019	0.000	0.000	0.000	0.000
74	A	512	PHE	0	-0.031	-0.023	21.616	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	513	LEU	0	0.037	0.013	22.710	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	514	ARG	1	0.902	0.972	26.084	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	515	TYR	0	-0.009	0.008	27.545	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	516	LEU	0	-0.053	-0.016	24.421	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	517	SER	0	0.021	-0.021	28.994	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	518	SER	0	-0.010	-0.013	30.858	0.000	0.000	0.000	0.000	0.000	0.000
81	A	519	LYS	1	0.786	0.885	33.138	0.042	0.042	0.000	0.000	0.000	0.000
82	A	520	ASP	-1	-0.853	-0.905	32.818	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	521	ARG	1	0.787	0.863	30.496	0.089	0.089	0.000	0.000	0.000	0.000
84	A	522	ALA	0	0.017	0.014	25.811	0.002	0.002	0.000	0.000	0.000	0.000
85	A	523	GLY	0	-0.007	-0.027	24.467	0.010	0.010	0.000	0.000	0.000	0.000
86	A	524	VAL	0	-0.005	0.002	23.764	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	525	ALA	0	0.012	0.004	19.299	0.033	0.033	0.000	0.000	0.000	0.000
88	A	526	LYS	1	0.904	0.951	19.323	0.360	0.360	0.000	0.000	0.000	0.000
89	A	527	LEU	0	0.026	0.023	13.612	0.017	0.017	0.000	0.000	0.000	0.000
90	A	528	ASP	-1	-0.809	-0.907	12.320	-0.917	-0.917	0.000	0.000	0.000	0.000
91	A	529	ASP	-1	-0.848	-0.899	15.338	-0.849	-0.849	0.000	0.000	0.000	0.000
92	A	530	GLY	0	-0.003	-0.002	17.314	0.047	0.047	0.000	0.000	0.000	0.000
93	A	531	THR	0	-0.038	-0.040	17.702	0.081	0.081	0.000	0.000	0.000	0.000
94	A	532	THR	0	-0.076	-0.035	19.430	0.022	0.022	0.000	0.000	0.000	0.000
95	A	533	LEU	0	0.018	0.009	15.944	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	534	PHE	0	-0.006	-0.008	19.766	0.058	0.058	0.000	0.000	0.000	0.000
97	A	535	LEU	0	-0.021	-0.009	18.559	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	536	VAL	0	0.026	0.002	22.030	0.036	0.036	0.000	0.000	0.000	0.000
99	A	537	PRO	0	0.011	0.022	23.467	0.004	0.004	0.000	0.000	0.000	0.000
100	A	538	PRO	0	0.011	-0.007	24.719	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	539	SER	0	-0.036	-0.025	27.078	0.007	0.007	0.000	0.000	0.000	0.000
102	A	540	ASP	-1	-0.769	-0.896	29.997	-0.076	-0.076	0.000	0.000	0.000	0.000
103	A	541	PHE	0	0.024	0.023	26.721	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	542	LEU	0	-0.030	-0.013	24.616	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	543	THR	0	-0.024	-0.020	27.733	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	544	ASP	-1	-0.886	-0.947	30.162	-0.120	-0.120	0.000	0.000	0.000	0.000
107	A	545	VAL	0	-0.050	-0.016	29.757	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	546	LEU	0	-0.046	-0.029	23.924	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	547	GLN	0	-0.047	0.004	26.642	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	548	VAL	0	-0.019	-0.005	22.914	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	549	THR	0	0.016	-0.002	23.668	0.018	0.018	0.000	0.000	0.000	0.000
112	A	550	ARG	1	0.909	0.979	24.509	0.043	0.043	0.000	0.000	0.000	0.000
113	A	551	GLN	0	0.017	-0.002	19.173	0.060	0.060	0.000	0.000	0.000	0.000
114	A	552	GLU	-1	-0.848	-0.915	24.197	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	553	ARG	1	0.881	0.926	18.660	-0.073	-0.073	0.000	0.000	0.000	0.000
116	A	554	LEU	0	0.021	0.016	19.016	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	555	TYR	0	-0.026	-0.030	18.858	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	556	GLY	0	0.020	0.010	17.035	0.024	0.024	0.000	0.000	0.000	0.000
119	A	557	VAL	0	-0.030	-0.021	17.723	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	558	VAL	0	0.044	0.023	16.586	0.028	0.028	0.000	0.000	0.000	0.000
121	A	559	LEU	0	-0.011	-0.001	19.610	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	560	LYS	1	0.911	0.962	21.300	0.518	0.518	0.000	0.000	0.000	0.000
123	A	561	LEU	0	0.049	0.022	23.219	0.026	0.026	0.000	0.000	0.000	0.000
124	A	562	PRO	0	0.033	0.016	26.549	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	563	PRO	0	-0.035	-0.011	26.981	0.002	0.002	0.000	0.000	0.000	0.000
126	A	564	PRO	0	0.028	0.002	28.803	0.018	0.018	0.000	0.000	0.000	0.000
127	A	565	ALA	0	0.002	0.017	31.672	-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)