FMO DATABASE

FMODB ID: LZ139

Calculation Name: 5JW9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JW9

Chain ID: B

ChEMBL ID:

UniProt ID: Q9UHB7

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	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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-916562.350847
FMO2-HF: Nuclear repulsion	867336.490515
FMO2-HF: Total energy	-49225.860332
FMO2-MP2: Total energy	-49370.536506

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(B:525:LEU)

Summations of interaction energy for fragment #1(B:525:LEU)

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.
-4.725	-1.589	4.363	-1.959	-5.541	-0.006

Interaction energy analysis for fragmet #1(B:525:LEU)

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 : -0.020

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	B	527	ASP	-1	-0.745	-0.858	2.961	-4.793	-2.320	0.197	-1.175	-1.495	-0.004
4	B	528	TYR	0	-0.035	-0.021	5.116	0.026	0.203	-0.001	-0.007	-0.169	0.000
5	B	529	LEU	0	-0.008	-0.012	2.141	0.100	-0.166	2.612	-0.441	-1.905	-0.001
6	B	530	ILE	0	-0.023	0.000	2.269	-0.939	-0.245	1.556	-0.333	-1.917	-0.001
7	B	531	LYS	1	0.899	0.966	5.035	0.961	1.019	-0.001	-0.003	-0.055	0.000
8	B	532	TYR	0	-0.122	-0.105	8.527	0.154	0.154	0.000	0.000	0.000	0.000
9	B	533	ILE	0	0.052	0.045	8.138	0.016	0.016	0.000	0.000	0.000	0.000
10	B	534	ALA	0	0.066	0.021	10.325	0.071	0.071	0.000	0.000	0.000	0.000
11	B	535	ILE	0	-0.045	-0.007	13.200	-0.018	-0.018	0.000	0.000	0.000	0.000
12	B	536	VAL	0	0.016	0.001	16.443	0.024	0.024	0.000	0.000	0.000	0.000
13	B	537	SER	0	-0.005	-0.008	19.316	0.016	0.016	0.000	0.000	0.000	0.000
14	B	538	TYR	0	0.083	0.033	21.129	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	539	GLU	-1	-0.909	-0.942	23.046	-0.181	-0.181	0.000	0.000	0.000	0.000
16	B	540	GLN	0	0.063	0.032	15.284	0.019	0.019	0.000	0.000	0.000	0.000
17	B	541	ARG	1	0.776	0.872	18.687	0.075	0.075	0.000	0.000	0.000	0.000
18	B	542	GLN	0	-0.045	-0.022	20.007	0.005	0.005	0.000	0.000	0.000	0.000
19	B	543	ASN	0	0.072	0.029	18.873	0.016	0.016	0.000	0.000	0.000	0.000
20	B	544	TYR	0	-0.046	-0.032	12.724	-0.026	-0.026	0.000	0.000	0.000	0.000
21	B	545	LYS	1	0.931	0.962	17.291	0.082	0.082	0.000	0.000	0.000	0.000
22	B	546	ASP	-1	-0.898	-0.949	20.035	-0.110	-0.110	0.000	0.000	0.000	0.000
23	B	547	ASP	-1	-0.837	-0.880	15.962	-0.304	-0.304	0.000	0.000	0.000	0.000
24	B	548	PHE	0	-0.091	-0.047	16.507	0.027	0.027	0.000	0.000	0.000	0.000
25	B	549	ASN	0	-0.039	-0.039	18.084	0.038	0.038	0.000	0.000	0.000	0.000
26	B	550	ALA	0	-0.011	0.012	19.439	0.017	0.017	0.000	0.000	0.000	0.000
27	B	551	GLU	-1	-0.831	-0.917	15.244	-0.165	-0.165	0.000	0.000	0.000	0.000
28	B	552	TYR	0	-0.014	0.001	19.484	0.041	0.041	0.000	0.000	0.000	0.000
29	B	553	ASP	-1	-0.866	-0.933	21.148	0.013	0.013	0.000	0.000	0.000	0.000
30	B	554	GLU	-1	-0.850	-0.925	19.742	0.034	0.034	0.000	0.000	0.000	0.000
31	B	555	TYR	0	-0.018	-0.016	17.561	0.011	0.011	0.000	0.000	0.000	0.000
32	B	556	ARG	1	0.906	0.945	20.141	-0.043	-0.043	0.000	0.000	0.000	0.000
33	B	557	ALA	0	-0.004	0.011	23.265	0.013	0.013	0.000	0.000	0.000	0.000
34	B	558	LEU	0	0.018	-0.002	18.932	0.014	0.014	0.000	0.000	0.000	0.000
35	B	559	HIS	0	0.005	-0.002	20.706	0.030	0.030	0.000	0.000	0.000	0.000
36	B	560	ALA	0	0.005	0.009	22.081	0.009	0.009	0.000	0.000	0.000	0.000
37	B	561	ARG	1	0.878	0.950	24.692	-0.133	-0.133	0.000	0.000	0.000	0.000
38	B	562	MET	0	-0.009	-0.001	20.291	0.013	0.013	0.000	0.000	0.000	0.000
39	B	563	GLU	-1	-0.886	-0.948	23.589	0.164	0.164	0.000	0.000	0.000	0.000
40	B	564	THR	0	-0.109	-0.068	25.747	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	565	VAL	0	-0.039	-0.023	25.963	-0.006	-0.006	0.000	0.000	0.000	0.000
42	B	566	ALA	0	0.030	0.017	24.800	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	567	ARG	1	0.961	0.984	26.894	-0.127	-0.127	0.000	0.000	0.000	0.000
44	B	568	ARG	1	0.883	0.930	30.122	-0.111	-0.111	0.000	0.000	0.000	0.000
45	B	569	PHE	0	0.035	0.017	28.694	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	570	ILE	0	0.027	0.022	26.623	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	571	LYS	1	0.922	0.971	30.738	-0.108	-0.108	0.000	0.000	0.000	0.000
48	B	572	LEU	0	-0.047	-0.026	33.897	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	573	ASP	-1	-0.845	-0.933	31.199	0.166	0.166	0.000	0.000	0.000	0.000
50	B	574	ALA	0	-0.005	-0.006	33.752	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	575	GLN	0	-0.032	-0.027	35.669	-0.009	-0.009	0.000	0.000	0.000	0.000
52	B	576	ARG	1	0.967	0.986	33.610	-0.148	-0.148	0.000	0.000	0.000	0.000
53	B	577	LYS	1	0.863	0.942	31.182	-0.170	-0.170	0.000	0.000	0.000	0.000
54	B	578	ARG	1	0.939	0.981	38.118	-0.091	-0.091	0.000	0.000	0.000	0.000
55	B	579	LEU	0	-0.044	-0.006	41.244	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	580	SER	0	0.045	0.028	43.239	0.003	0.003	0.000	0.000	0.000	0.000
57	B	581	PRO	0	0.048	0.007	43.103	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	582	GLY	0	-0.014	0.001	44.709	0.000	0.000	0.000	0.000	0.000	0.000
59	B	583	SER	0	-0.048	-0.012	46.140	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	584	LYS	1	0.986	0.984	46.977	-0.065	-0.065	0.000	0.000	0.000	0.000
61	B	585	GLU	-1	-0.849	-0.940	45.121	0.072	0.072	0.000	0.000	0.000	0.000
62	B	586	TYR	0	-0.003	0.008	39.858	0.007	0.007	0.000	0.000	0.000	0.000
63	B	587	GLN	0	-0.004	-0.013	41.953	0.003	0.003	0.000	0.000	0.000	0.000
64	B	588	ASN	0	0.045	0.021	42.555	0.002	0.002	0.000	0.000	0.000	0.000
65	B	589	VAL	0	-0.007	0.003	37.958	0.003	0.003	0.000	0.000	0.000	0.000
66	B	590	HIS	0	-0.027	-0.011	37.688	0.007	0.007	0.000	0.000	0.000	0.000
67	B	591	GLU	-1	-0.930	-0.970	37.779	0.085	0.085	0.000	0.000	0.000	0.000
68	B	592	GLU	-1	-0.908	-0.957	37.408	0.099	0.099	0.000	0.000	0.000	0.000
69	B	593	VAL	0	-0.029	-0.023	32.706	0.006	0.006	0.000	0.000	0.000	0.000
70	B	594	LEU	0	-0.024	-0.008	33.741	0.008	0.008	0.000	0.000	0.000	0.000
71	B	595	GLN	0	-0.002	-0.002	34.629	0.003	0.003	0.000	0.000	0.000	0.000
72	B	596	GLU	-1	-0.799	-0.894	32.814	0.108	0.108	0.000	0.000	0.000	0.000
73	B	597	TYR	0	0.000	-0.005	25.745	0.003	0.003	0.000	0.000	0.000	0.000
74	B	598	GLN	0	-0.013	-0.004	30.327	0.013	0.013	0.000	0.000	0.000	0.000
75	B	599	LYS	1	0.872	0.929	31.995	-0.096	-0.096	0.000	0.000	0.000	0.000
76	B	600	ILE	0	-0.036	-0.013	26.179	0.000	0.000	0.000	0.000	0.000	0.000
77	B	601	LYS	1	0.893	0.956	27.325	-0.129	-0.129	0.000	0.000	0.000	0.000
78	B	602	GLN	0	-0.010	-0.014	28.111	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	603	SER	0	-0.089	-0.019	27.006	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	604	SER	0	0.004	0.006	26.708	0.004	0.004	0.000	0.000	0.000	0.000
81	B	605	PRO	0	0.039	0.001	22.752	-0.010	-0.010	0.000	0.000	0.000	0.000
82	B	606	ASN	0	-0.015	0.003	21.614	0.001	0.001	0.000	0.000	0.000	0.000
83	B	607	TYR	0	0.067	0.024	21.875	0.025	0.025	0.000	0.000	0.000	0.000
84	B	608	HIS	0	-0.001	-0.014	17.430	0.016	0.016	0.000	0.000	0.000	0.000
85	B	609	GLU	-1	-0.871	-0.929	17.092	0.223	0.223	0.000	0.000	0.000	0.000
86	B	610	GLU	-1	-0.825	-0.909	17.265	0.159	0.159	0.000	0.000	0.000	0.000
87	B	611	LYS	1	0.956	0.966	16.693	-0.483	-0.483	0.000	0.000	0.000	0.000
88	B	612	TYR	0	-0.005	0.003	8.965	0.145	0.145	0.000	0.000	0.000	0.000
89	B	613	ARG	1	0.841	0.928	13.608	0.029	0.029	0.000	0.000	0.000	0.000
90	B	614	CYS	0	0.005	0.002	15.060	-0.037	-0.037	0.000	0.000	0.000	0.000
91	B	615	GLU	-1	-0.943	-0.970	12.639	0.710	0.710	0.000	0.000	0.000	0.000
92	B	616	TYR	0	-0.072	-0.054	8.050	0.118	0.118	0.000	0.000	0.000	0.000
93	B	617	LEU	0	0.011	0.002	11.407	-0.081	-0.081	0.000	0.000	0.000	0.000
94	B	618	HIS	0	0.031	0.029	13.860	-0.081	-0.081	0.000	0.000	0.000	0.000
95	B	619	ASN	0	0.002	-0.018	9.111	-0.140	-0.140	0.000	0.000	0.000	0.000
96	B	620	LYS	1	0.867	0.948	9.700	0.264	0.264	0.000	0.000	0.000	0.000
97	B	621	LEU	0	0.009	-0.005	10.659	-0.080	-0.080	0.000	0.000	0.000	0.000
98	B	622	ALA	0	-0.020	-0.007	12.425	-0.027	-0.027	0.000	0.000	0.000	0.000
99	B	623	HIS	0	-0.056	-0.049	7.707	0.131	0.131	0.000	0.000	0.000	0.000
100	B	624	ILE	0	0.011	0.009	10.853	-0.038	-0.038	0.000	0.000	0.000	0.000
101	B	625	LYS	1	0.947	0.968	12.995	-0.026	-0.026	0.000	0.000	0.000	0.000
102	B	626	ARG	1	0.923	0.976	8.936	-0.140	-0.140	0.000	0.000	0.000	0.000
103	B	627	MET	0	0.003	0.014	10.843	-0.031	-0.031	0.000	0.000	0.000	0.000
104	B	628	ILE	0	-0.034	-0.022	13.813	0.002	0.002	0.000	0.000	0.000	0.000
105	B	629	GLY	0	-0.020	-0.005	17.199	0.007	0.007	0.000	0.000	0.000	0.000
106	B	630	GLU	-1	-0.908	-0.964	13.885	-0.044	-0.044	0.000	0.000	0.000	0.000
107	B	631	PHE	0	0.006	0.007	17.537	0.001	0.001	0.000	0.000	0.000	0.000
108	B	632	ASP	-1	-0.767	-0.867	19.118	-0.063	-0.063	0.000	0.000	0.000	0.000
109	B	633	GLN	0	-0.017	-0.006	20.771	0.006	0.006	0.000	0.000	0.000	0.000
110	B	634	GLN	0	0.001	-0.002	17.803	0.000	0.000	0.000	0.000	0.000	0.000
111	B	635	GLN	0	-0.053	-0.037	22.439	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	636	ALA	0	-0.019	-0.016	24.997	0.004	0.004	0.000	0.000	0.000	0.000
113	B	637	GLU	-1	-0.978	-0.983	24.090	-0.028	-0.028	0.000	0.000	0.000	0.000
114	B	638	SER	0	-0.114	-0.045	26.619	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	639	TRP	0	-0.034	-0.004	27.776	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:525:LEU)