FMO DATABASE

FMODB ID: 943V2

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:

Apendix: None

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	115
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-918196.633906
FMO2-HF: Nuclear repulsion	868970.016533
FMO2-HF: Total energy	-49226.617373
FMO2-MP2: Total energy	-49371.389913

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.
-5.136	-1.059	2.22	-1.659	-4.639	-0.004

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 : -0.019 / 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

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	B	527	ASP	-1	-0.760	-0.869	3.043	-4.412	-2.012	0.131	-1.135	-1.396	-0.003
4	B	528	TYR	0	-0.016	-0.008	5.274	-0.039	0.129	-0.001	-0.007	-0.160	0.000
5	B	529	LEU	0	-0.010	-0.012	2.302	-0.350	0.131	1.307	-0.281	-1.508	0.000
6	B	530	ILE	0	-0.025	-0.002	2.469	-1.022	-0.048	0.784	-0.235	-1.523	-0.001
7	B	531	LYS	1	0.831	0.930	5.201	0.794	0.848	-0.001	-0.001	-0.052	0.000
8	B	532	TYR	0	-0.108	-0.084	8.565	0.147	0.147	0.000	0.000	0.000	0.000
9	B	533	ILE	0	0.054	0.041	8.139	0.015	0.015	0.000	0.000	0.000	0.000
10	B	534	ALA	0	0.064	0.032	10.528	0.072	0.072	0.000	0.000	0.000	0.000
11	B	535	ILE	0	-0.038	-0.007	13.353	-0.018	-0.018	0.000	0.000	0.000	0.000
12	B	536	VAL	0	0.024	0.005	16.648	0.021	0.021	0.000	0.000	0.000	0.000
13	B	537	SER	0	0.006	0.002	19.385	0.016	0.016	0.000	0.000	0.000	0.000
14	B	538	TYR	0	0.100	0.034	21.379	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	539	GLU	-1	-0.908	-0.942	22.819	-0.164	-0.164	0.000	0.000	0.000	0.000
16	B	540	GLN	0	0.029	0.028	14.896	0.023	0.023	0.000	0.000	0.000	0.000
17	B	541	ARG	1	0.800	0.865	19.009	0.066	0.066	0.000	0.000	0.000	0.000
18	B	542	GLN	0	-0.073	-0.036	20.307	0.009	0.009	0.000	0.000	0.000	0.000
19	B	543	ASN	0	0.008	-0.009	18.843	0.000	0.000	0.000	0.000	0.000	0.000
20	B	544	TYR	0	-0.038	-0.039	13.115	-0.020	-0.020	0.000	0.000	0.000	0.000
21	B	545	LYS	1	0.866	0.932	17.508	0.087	0.087	0.000	0.000	0.000	0.000
22	B	546	ASP	-1	-0.828	-0.917	20.327	-0.082	-0.082	0.000	0.000	0.000	0.000
23	B	547	ASP	-1	-0.766	-0.851	15.637	-0.280	-0.280	0.000	0.000	0.000	0.000
24	B	548	PHE	0	-0.062	-0.034	16.795	0.027	0.027	0.000	0.000	0.000	0.000
25	B	549	ASN	0	-0.061	-0.052	18.111	0.027	0.027	0.000	0.000	0.000	0.000
26	B	550	ALA	0	0.001	0.017	19.536	0.017	0.017	0.000	0.000	0.000	0.000
27	B	551	GLU	-1	-0.735	-0.850	15.189	-0.086	-0.086	0.000	0.000	0.000	0.000
28	B	552	TYR	0	-0.025	-0.004	19.545	0.040	0.040	0.000	0.000	0.000	0.000
29	B	553	ASP	-1	-0.871	-0.937	21.320	0.028	0.028	0.000	0.000	0.000	0.000
30	B	554	GLU	-1	-0.808	-0.877	19.381	0.078	0.078	0.000	0.000	0.000	0.000
31	B	555	TYR	0	-0.005	-0.016	17.982	0.009	0.009	0.000	0.000	0.000	0.000
32	B	556	ARG	1	0.921	0.956	20.198	-0.059	-0.059	0.000	0.000	0.000	0.000
33	B	557	ALA	0	-0.003	0.010	23.406	0.011	0.011	0.000	0.000	0.000	0.000
34	B	558	LEU	0	0.010	0.001	19.022	0.012	0.012	0.000	0.000	0.000	0.000
35	B	559	HIS	0	-0.001	-0.016	20.724	0.030	0.030	0.000	0.000	0.000	0.000
36	B	560	ALA	0	-0.004	0.001	22.082	0.007	0.007	0.000	0.000	0.000	0.000
37	B	561	ARG	1	0.825	0.893	24.739	-0.152	-0.152	0.000	0.000	0.000	0.000
38	B	562	MET	0	-0.005	0.007	20.238	0.013	0.013	0.000	0.000	0.000	0.000
39	B	563	GLU	-1	-0.794	-0.884	23.582	0.155	0.155	0.000	0.000	0.000	0.000
40	B	564	THR	0	-0.093	-0.054	25.747	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	565	VAL	0	-0.034	-0.022	25.967	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	566	ALA	0	0.020	0.011	24.790	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	567	ARG	1	0.849	0.915	26.893	-0.141	-0.141	0.000	0.000	0.000	0.000
44	B	568	ARG	1	0.893	0.933	30.121	-0.117	-0.117	0.000	0.000	0.000	0.000
45	B	569	PHE	0	0.020	0.012	28.353	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	570	ILE	0	0.014	0.014	26.594	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	571	LYS	1	0.863	0.946	30.736	-0.111	-0.111	0.000	0.000	0.000	0.000
48	B	572	LEU	0	-0.052	-0.025	33.941	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	573	ASP	-1	-0.804	-0.879	31.573	0.161	0.161	0.000	0.000	0.000	0.000
50	B	574	ALA	0	0.012	0.004	33.749	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	575	GLN	0	-0.022	-0.029	35.666	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	576	ARG	1	0.903	0.942	33.389	-0.147	-0.147	0.000	0.000	0.000	0.000
53	B	577	LYS	1	0.830	0.909	31.248	-0.167	-0.167	0.000	0.000	0.000	0.000
54	B	578	ARG	1	0.936	0.978	38.114	-0.090	-0.090	0.000	0.000	0.000	0.000
55	B	579	LEU	0	-0.038	-0.003	41.241	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	580	SER	0	0.053	0.033	43.235	0.003	0.003	0.000	0.000	0.000	0.000
57	B	581	PRO	0	0.042	0.011	43.025	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	582	GLY	0	-0.016	0.002	44.705	0.000	0.000	0.000	0.000	0.000	0.000
59	B	583	SER	0	-0.051	-0.023	46.134	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	584	LYS	1	0.941	0.959	46.973	-0.068	-0.068	0.000	0.000	0.000	0.000
61	B	585	GLU	-1	-0.852	-0.942	45.246	0.072	0.072	0.000	0.000	0.000	0.000
62	B	586	TYR	0	0.013	0.013	39.482	0.007	0.007	0.000	0.000	0.000	0.000
63	B	587	GLN	0	0.029	0.008	41.949	0.003	0.003	0.000	0.000	0.000	0.000
64	B	588	ASN	0	0.027	0.012	42.555	0.002	0.002	0.000	0.000	0.000	0.000
65	B	589	VAL	0	0.006	0.007	37.878	0.003	0.003	0.000	0.000	0.000	0.000
66	B	590	HIS	0	-0.011	-0.006	37.272	0.007	0.007	0.000	0.000	0.000	0.000
67	B	591	GLU	-1	-0.892	-0.950	37.779	0.087	0.087	0.000	0.000	0.000	0.000
68	B	592	GLU	-1	-0.835	-0.924	37.509	0.104	0.104	0.000	0.000	0.000	0.000
69	B	593	VAL	0	-0.007	-0.011	32.648	0.006	0.006	0.000	0.000	0.000	0.000
70	B	594	LEU	0	-0.020	-0.005	33.741	0.008	0.008	0.000	0.000	0.000	0.000
71	B	595	GLN	0	-0.052	-0.026	34.629	0.003	0.003	0.000	0.000	0.000	0.000
72	B	596	GLU	-1	-0.796	-0.875	32.764	0.113	0.113	0.000	0.000	0.000	0.000
73	B	597	TYR	0	0.012	-0.001	26.046	0.001	0.001	0.000	0.000	0.000	0.000
74	B	598	GLN	0	0.004	0.007	30.327	0.014	0.014	0.000	0.000	0.000	0.000
75	B	599	LYS	1	0.890	0.925	32.005	-0.099	-0.099	0.000	0.000	0.000	0.000
76	B	600	ILE	0	-0.028	-0.009	26.162	0.001	0.001	0.000	0.000	0.000	0.000
77	B	601	LYS	1	0.865	0.943	27.355	-0.134	-0.134	0.000	0.000	0.000	0.000
78	B	602	GLN	0	-0.016	-0.014	28.194	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	603	SER	0	-0.083	-0.024	27.303	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	604	SER	0	0.005	0.011	26.805	0.004	0.004	0.000	0.000	0.000	0.000
81	B	605	PRO	0	0.027	-0.005	22.821	-0.011	-0.011	0.000	0.000	0.000	0.000
82	B	606	ASN	0	-0.013	-0.010	21.651	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	607	TYR	0	0.063	0.022	21.966	0.025	0.025	0.000	0.000	0.000	0.000
84	B	608	HIS	0	-0.012	-0.025	17.845	0.023	0.023	0.000	0.000	0.000	0.000
85	B	609	GLU	-1	-0.828	-0.898	17.180	0.269	0.269	0.000	0.000	0.000	0.000
86	B	610	GLU	-1	-0.798	-0.865	17.359	0.184	0.184	0.000	0.000	0.000	0.000
87	B	611	LYS	1	0.823	0.880	15.936	-0.576	-0.576	0.000	0.000	0.000	0.000
88	B	612	TYR	0	-0.006	0.005	9.182	0.133	0.133	0.000	0.000	0.000	0.000
89	B	613	ARG	1	0.761	0.846	13.608	-0.009	-0.009	0.000	0.000	0.000	0.000
90	B	614	CYS	0	0.003	0.004	15.062	-0.035	-0.035	0.000	0.000	0.000	0.000
91	B	615	GLU	-1	-0.809	-0.891	12.586	0.662	0.662	0.000	0.000	0.000	0.000
92	B	616	TYR	0	-0.055	-0.043	8.257	0.107	0.107	0.000	0.000	0.000	0.000
93	B	617	LEU	0	-0.005	-0.001	11.409	-0.078	-0.078	0.000	0.000	0.000	0.000
94	B	618	HIS	0	0.023	0.031	14.118	-0.080	-0.080	0.000	0.000	0.000	0.000
95	B	619	ASN	0	-0.049	-0.046	9.414	-0.055	-0.055	0.000	0.000	0.000	0.000
96	B	620	LYS	1	0.859	0.931	10.020	0.164	0.164	0.000	0.000	0.000	0.000
97	B	621	LEU	0	0.012	-0.004	10.980	-0.083	-0.083	0.000	0.000	0.000	0.000
98	B	622	ALA	0	-0.017	-0.008	12.659	-0.032	-0.032	0.000	0.000	0.000	0.000
99	B	623	HIS	0	0.000	-0.010	8.085	0.134	0.134	0.000	0.000	0.000	0.000
100	B	624	ILE	0	0.000	0.005	11.141	-0.040	-0.040	0.000	0.000	0.000	0.000
101	B	625	LYS	1	0.953	0.969	13.332	-0.041	-0.041	0.000	0.000	0.000	0.000
102	B	626	ARG	1	0.884	0.960	9.026	-0.105	-0.105	0.000	0.000	0.000	0.000
103	B	627	MET	0	-0.022	0.004	10.622	-0.034	-0.034	0.000	0.000	0.000	0.000
104	B	628	ILE	0	-0.026	-0.019	14.028	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	629	GLY	0	-0.020	-0.005	17.421	0.006	0.006	0.000	0.000	0.000	0.000
106	B	630	GLU	-1	-0.890	-0.962	13.666	-0.048	-0.048	0.000	0.000	0.000	0.000
107	B	631	PHE	0	-0.003	0.001	17.710	0.000	0.000	0.000	0.000	0.000	0.000
108	B	632	ASP	-1	-0.774	-0.859	19.281	-0.058	-0.058	0.000	0.000	0.000	0.000
109	B	633	GLN	0	-0.078	-0.043	20.793	0.010	0.010	0.000	0.000	0.000	0.000
110	B	634	GLN	0	0.010	-0.002	18.009	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	635	GLN	0	-0.058	-0.037	22.523	-0.005	-0.005	0.000	0.000	0.000	0.000
112	B	636	ALA	0	-0.020	-0.006	25.127	0.004	0.004	0.000	0.000	0.000	0.000
113	B	637	GLU	-1	-0.929	-0.944	23.915	-0.029	-0.029	0.000	0.000	0.000	0.000
114	B	638	SER	0	-0.102	-0.045	26.657	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	639	TRP	0	-0.024	-0.003	27.966	-0.004	-0.004	0.000	0.000	0.000	0.000

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