FMO DATABASE

FMODB ID: R5698

Calculation Name: 2VSZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VSZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q92556

Base Structure: X-ray

Registration Date: 2023-06-19

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	147
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1319721.43693
FMO2-HF: Nuclear repulsion	1260341.724246
FMO2-HF: Total energy	-59379.712684
FMO2-MP2: Total energy	-59552.187947

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:527:GLY)

Summations of interaction energy for fragment #1(A:527:GLY)

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.
9.472	0.737	0.005	9.515	-0.785	-0.009

Interaction energy analysis for fragmet #1(A:527:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.040

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	A	529	LEU	0	0.007	-0.017	2.592	11.588	2.820	0.007	9.584	-0.823	-0.009
4	A	530	GLY	0	0.028	0.030	4.095	-1.713	-1.747	-0.001	-0.065	0.100	0.000
5	A	531	SER	0	0.015	-0.008	4.876	0.297	0.364	-0.001	-0.004	-0.062	0.000
6	A	532	PRO	0	0.094	0.039	5.361	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	533	ILE	0	-0.055	-0.022	8.441	0.004	0.004	0.000	0.000	0.000	0.000
8	A	534	LEU	0	-0.008	-0.004	9.606	0.020	0.020	0.000	0.000	0.000	0.000
9	A	535	GLU	-1	-0.860	-0.925	8.958	-0.499	-0.499	0.000	0.000	0.000	0.000
10	A	536	LEU	0	-0.004	0.010	12.743	0.021	0.021	0.000	0.000	0.000	0.000
11	A	537	LYS	1	0.886	0.931	15.913	0.219	0.219	0.000	0.000	0.000	0.000
12	A	538	GLU	-1	-0.922	-0.986	12.210	-0.648	-0.648	0.000	0.000	0.000	0.000
13	A	539	LYS	1	0.824	0.903	12.460	0.338	0.338	0.000	0.000	0.000	0.000
14	A	540	ILE	0	0.044	0.020	15.860	0.028	0.028	0.000	0.000	0.000	0.000
15	A	541	GLN	0	-0.016	-0.005	18.202	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	542	PRO	0	0.020	0.009	18.568	0.019	0.019	0.000	0.000	0.000	0.000
17	A	543	GLU	-1	-0.812	-0.891	17.675	-0.268	-0.268	0.000	0.000	0.000	0.000
18	A	544	ILE	0	0.012	0.015	21.545	0.019	0.019	0.000	0.000	0.000	0.000
19	A	545	LEU	0	-0.044	-0.021	24.083	0.011	0.011	0.000	0.000	0.000	0.000
20	A	546	GLU	-1	-0.751	-0.848	24.398	-0.154	-0.154	0.000	0.000	0.000	0.000
21	A	547	LEU	0	-0.010	-0.013	25.546	0.010	0.010	0.000	0.000	0.000	0.000
22	A	548	ILE	0	-0.004	0.000	27.418	0.012	0.012	0.000	0.000	0.000	0.000
23	A	549	LYS	1	0.835	0.898	28.415	0.162	0.162	0.000	0.000	0.000	0.000
24	A	550	GLN	0	-0.013	-0.025	28.942	0.016	0.016	0.000	0.000	0.000	0.000
25	A	551	GLN	0	0.018	0.030	31.474	0.002	0.002	0.000	0.000	0.000	0.000
26	A	552	ARG	1	0.815	0.882	33.584	0.085	0.085	0.000	0.000	0.000	0.000
27	A	553	LEU	0	-0.006	-0.003	33.170	0.003	0.003	0.000	0.000	0.000	0.000
28	A	554	ASN	0	0.011	-0.017	33.139	0.000	0.000	0.000	0.000	0.000	0.000
29	A	555	ARG	1	0.878	0.936	36.965	0.060	0.060	0.000	0.000	0.000	0.000
30	A	556	LEU	0	0.027	0.026	39.716	0.003	0.003	0.000	0.000	0.000	0.000
31	A	557	VAL	0	-0.081	-0.015	37.879	0.001	0.001	0.000	0.000	0.000	0.000
32	A	558	GLU	-1	-0.923	-0.933	40.962	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	559	GLY	0	-0.022	-0.004	42.816	0.002	0.002	0.000	0.000	0.000	0.000
34	A	560	THR	0	-0.008	-0.005	45.533	0.001	0.001	0.000	0.000	0.000	0.000
35	A	561	CYS	0	-0.035	-0.008	48.689	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	562	PHE	0	0.018	-0.002	49.507	0.002	0.002	0.000	0.000	0.000	0.000
37	A	563	ARG	1	0.894	0.935	54.720	0.024	0.024	0.000	0.000	0.000	0.000
38	A	564	LYS	1	0.803	0.877	58.481	0.033	0.033	0.000	0.000	0.000	0.000
39	A	565	LEU	0	-0.013	-0.013	59.533	0.002	0.002	0.000	0.000	0.000	0.000
40	A	566	ASN	0	0.014	0.012	62.747	0.002	0.002	0.000	0.000	0.000	0.000
41	A	567	ALA	0	0.012	0.015	64.305	0.000	0.000	0.000	0.000	0.000	0.000
42	A	568	ARG	1	0.895	0.936	66.125	0.025	0.025	0.000	0.000	0.000	0.000
43	A	569	ARG	1	0.895	0.961	65.723	0.026	0.026	0.000	0.000	0.000	0.000
44	A	570	ARG	1	0.973	0.976	69.575	0.019	0.019	0.000	0.000	0.000	0.000
45	A	571	GLN	0	-0.052	-0.020	65.125	0.000	0.000	0.000	0.000	0.000	0.000
46	A	572	ASP	-1	-0.808	-0.885	62.442	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	573	LYS	1	0.733	0.835	61.932	0.026	0.026	0.000	0.000	0.000	0.000
48	A	574	PHE	0	0.050	0.015	56.805	0.001	0.001	0.000	0.000	0.000	0.000
49	A	575	TRP	0	-0.004	0.004	52.356	0.000	0.000	0.000	0.000	0.000	0.000
50	A	576	TYR	0	0.020	-0.005	46.928	0.002	0.002	0.000	0.000	0.000	0.000
51	A	577	CYS	0	-0.052	-0.006	48.633	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	578	ARG	1	0.784	0.864	42.662	0.059	0.059	0.000	0.000	0.000	0.000
53	A	579	LEU	0	-0.049	-0.017	38.533	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	580	SER	0	0.045	0.012	40.753	0.001	0.001	0.000	0.000	0.000	0.000
55	A	581	PRO	0	0.077	0.021	38.450	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	582	ASN	0	-0.041	-0.014	35.983	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	583	HIS	1	0.850	0.907	33.408	0.096	0.096	0.000	0.000	0.000	0.000
58	A	584	LYS	1	1.001	1.010	35.237	0.127	0.127	0.000	0.000	0.000	0.000
59	A	585	VAL	0	-0.001	0.009	39.866	0.001	0.001	0.000	0.000	0.000	0.000
60	A	586	LEU	0	0.017	0.014	43.542	0.001	0.001	0.000	0.000	0.000	0.000
61	A	587	HIS	0	-0.033	-0.025	45.557	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	588	TYR	0	0.062	-0.005	48.285	0.000	0.000	0.000	0.000	0.000	0.000
63	A	589	GLY	0	0.035	0.002	51.480	0.000	0.000	0.000	0.000	0.000	0.000
64	A	590	ASP	-1	-0.790	-0.867	54.977	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	591	LEU	0	-0.022	-0.001	53.235	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	592	GLU	-1	-0.832	-0.917	57.794	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	593	GLU	-1	-0.858	-0.926	58.921	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	594	SER	0	0.010	0.006	55.408	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	595	PRO	0	-0.012	0.006	51.853	0.001	0.001	0.000	0.000	0.000	0.000
70	A	596	GLN	0	-0.017	-0.023	52.617	0.000	0.000	0.000	0.000	0.000	0.000
71	A	597	GLY	0	0.003	-0.007	48.968	0.001	0.001	0.000	0.000	0.000	0.000
72	A	598	GLU	-1	-0.828	-0.891	44.290	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	599	VAL	0	0.022	0.024	47.455	0.002	0.002	0.000	0.000	0.000	0.000
74	A	600	PRO	0	0.003	-0.001	47.139	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	601	HIS	0	0.023	-0.001	44.164	0.003	0.003	0.000	0.000	0.000	0.000
76	A	602	ASP	-1	-0.872	-0.955	46.506	-0.066	-0.066	0.000	0.000	0.000	0.000
77	A	603	SER	0	-0.054	-0.018	49.094	0.001	0.001	0.000	0.000	0.000	0.000
78	A	604	LEU	0	-0.079	-0.019	49.306	0.002	0.002	0.000	0.000	0.000	0.000
79	A	605	GLN	0	-0.061	-0.011	52.811	0.000	0.000	0.000	0.000	0.000	0.000
80	A	606	ASP	-1	-0.857	-0.922	53.380	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	607	LYS	1	0.901	0.932	48.024	0.063	0.063	0.000	0.000	0.000	0.000
82	A	608	LEU	0	-0.009	0.014	47.343	0.001	0.001	0.000	0.000	0.000	0.000
83	A	609	PRO	0	-0.002	0.012	44.699	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	610	VAL	0	0.031	0.005	39.804	0.002	0.002	0.000	0.000	0.000	0.000
85	A	611	ALA	0	-0.063	-0.030	41.634	0.000	0.000	0.000	0.000	0.000	0.000
86	A	612	ASP	-1	-0.846	-0.919	42.737	-0.078	-0.078	0.000	0.000	0.000	0.000
87	A	613	ILE	0	-0.084	-0.046	43.693	0.005	0.005	0.000	0.000	0.000	0.000
88	A	614	LYS	1	0.788	0.911	44.835	0.057	0.057	0.000	0.000	0.000	0.000
89	A	615	ALA	0	-0.002	-0.013	45.593	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	616	VAL	0	0.011	0.017	44.954	0.002	0.002	0.000	0.000	0.000	0.000
91	A	617	VAL	0	-0.022	-0.007	47.234	0.000	0.000	0.000	0.000	0.000	0.000
92	A	618	THR	0	0.071	0.016	48.882	0.000	0.000	0.000	0.000	0.000	0.000
93	A	619	GLY	0	0.040	0.023	51.002	0.001	0.001	0.000	0.000	0.000	0.000
94	A	620	LYS	1	0.867	0.902	53.871	0.037	0.037	0.000	0.000	0.000	0.000
95	A	621	ASP	-1	-0.855	-0.919	53.039	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	622	CYS	0	-0.025	0.024	53.461	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	623	PRO	0	0.018	0.002	55.580	0.002	0.002	0.000	0.000	0.000	0.000
98	A	624	HIS	0	-0.055	-0.028	55.088	0.001	0.001	0.000	0.000	0.000	0.000
99	A	625	MET	0	-0.042	-0.012	57.065	0.002	0.002	0.000	0.000	0.000	0.000
100	A	626	LYS	1	0.824	0.924	57.421	0.038	0.038	0.000	0.000	0.000	0.000
101	A	627	GLU	-1	-0.755	-0.890	62.546	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	628	LYS	1	0.762	0.875	61.347	0.024	0.024	0.000	0.000	0.000	0.000
103	A	629	GLY	0	0.089	0.063	64.911	0.001	0.001	0.000	0.000	0.000	0.000
104	A	630	ALA	0	0.023	0.012	66.029	0.001	0.001	0.000	0.000	0.000	0.000
105	A	631	LEU	0	-0.017	0.005	65.998	0.000	0.000	0.000	0.000	0.000	0.000
106	A	632	LYS	1	0.951	0.966	65.473	0.014	0.014	0.000	0.000	0.000	0.000
107	A	633	GLN	0	-0.019	-0.011	64.331	0.001	0.001	0.000	0.000	0.000	0.000
108	A	634	ASN	0	0.055	0.035	61.670	0.001	0.001	0.000	0.000	0.000	0.000
109	A	635	LYS	1	0.929	0.927	59.038	0.018	0.018	0.000	0.000	0.000	0.000
110	A	636	GLU	-1	-0.902	-0.936	57.667	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	637	VAL	0	0.017	0.005	56.900	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	638	LEU	0	-0.029	-0.020	56.530	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	639	GLU	-1	-0.984	-0.995	53.156	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	640	LEU	0	-0.007	0.011	52.037	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	641	ALA	0	-0.039	0.000	52.997	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	642	PHE	0	0.026	-0.012	48.468	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	643	SER	0	-0.014	-0.035	50.993	0.002	0.002	0.000	0.000	0.000	0.000
118	A	644	ILE	0	-0.002	0.009	46.852	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	645	LEU	0	-0.016	-0.015	49.547	0.002	0.002	0.000	0.000	0.000	0.000
120	A	646	TYR	0	0.050	0.016	49.184	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	647	ASP	-1	-0.815	-0.907	50.215	-0.060	-0.060	0.000	0.000	0.000	0.000
122	A	648	SER	0	0.026	0.003	52.133	0.000	0.000	0.000	0.000	0.000	0.000
123	A	649	ASN	0	-0.060	-0.043	54.860	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	650	CYS	0	0.004	0.038	54.409	0.003	0.003	0.000	0.000	0.000	0.000
125	A	651	GLN	0	-0.028	-0.032	53.760	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	652	LEU	0	-0.007	0.026	50.488	0.002	0.002	0.000	0.000	0.000	0.000
127	A	653	ASN	0	0.025	0.016	52.748	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	654	PHE	0	0.054	0.024	49.807	0.000	0.000	0.000	0.000	0.000	0.000
129	A	655	ILE	0	-0.022	-0.021	54.148	0.001	0.001	0.000	0.000	0.000	0.000
130	A	656	ALA	0	-0.016	-0.002	50.957	0.000	0.000	0.000	0.000	0.000	0.000
131	A	657	PRO	0	0.016	0.008	51.749	0.001	0.001	0.000	0.000	0.000	0.000
132	A	658	ASP	-1	-0.803	-0.898	50.149	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	659	LYS	1	1.022	0.990	49.204	0.019	0.019	0.000	0.000	0.000	0.000
134	A	660	HIS	0	-0.003	-0.001	46.246	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	661	GLU	-1	-0.796	-0.880	45.787	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	662	TYR	0	-0.020	-0.007	46.987	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	663	CYS	0	-0.073	-0.031	43.554	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	664	ILE	0	-0.003	0.004	42.282	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	665	TRP	0	0.037	-0.002	42.321	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	666	THR	0	-0.024	-0.017	43.522	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	667	ASP	-1	-0.795	-0.859	38.072	-0.069	-0.069	0.000	0.000	0.000	0.000
142	A	668	GLY	0	0.029	0.010	38.777	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	669	LEU	0	-0.012	-0.020	39.143	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	670	ASN	0	-0.009	-0.005	38.664	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	671	ALA	0	-0.096	-0.040	34.925	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	672	LEU	0	-0.043	-0.017	35.298	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	673	LEU	0	-0.070	-0.014	36.953	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:527:GLY)