FMO DATABASE

FMODB ID: Z2MQN

Calculation Name: 2VSZ-A-Xray316

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	148
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1323113.163497
FMO2-HF: Nuclear repulsion	1263715.291666
FMO2-HF: Total energy	-59397.871831
FMO2-MP2: Total energy	-59570.472622

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.
9.522	0.716	0.047	9.531	-0.773	-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 : 0.028 / q_NPA : 0.037

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	0.015	-0.009	2.594	11.655	2.819	0.047	9.600	-0.812	-0.009
4	A	530	GLY	0	0.018	0.025	4.101	-1.697	-1.733	0.000	-0.064	0.100	0.000
5	A	531	SER	0	0.020	-0.006	4.861	0.269	0.335	0.000	-0.005	-0.061	0.000
6	A	532	PRO	0	0.096	0.042	5.299	-0.121	-0.121	0.000	0.000	0.000	0.000
7	A	533	ILE	0	-0.050	-0.016	8.431	0.022	0.022	0.000	0.000	0.000	0.000
8	A	534	LEU	0	-0.003	-0.008	9.755	0.021	0.021	0.000	0.000	0.000	0.000
9	A	535	GLU	-1	-0.890	-0.938	8.567	-0.549	-0.549	0.000	0.000	0.000	0.000
10	A	536	LEU	0	0.026	0.020	12.741	0.028	0.028	0.000	0.000	0.000	0.000
11	A	537	LYS	1	0.891	0.945	15.895	0.225	0.225	0.000	0.000	0.000	0.000
12	A	538	GLU	-1	-0.911	-0.981	12.242	-0.697	-0.697	0.000	0.000	0.000	0.000
13	A	539	LYS	1	0.901	0.965	12.945	0.384	0.384	0.000	0.000	0.000	0.000
14	A	540	ILE	0	0.034	0.019	15.867	0.032	0.032	0.000	0.000	0.000	0.000
15	A	541	GLN	0	-0.053	-0.033	18.205	0.003	0.003	0.000	0.000	0.000	0.000
16	A	542	PRO	0	0.032	0.009	18.486	0.019	0.019	0.000	0.000	0.000	0.000
17	A	543	GLU	-1	-0.866	-0.939	17.640	-0.267	-0.267	0.000	0.000	0.000	0.000
18	A	544	ILE	0	-0.003	0.010	21.554	0.021	0.021	0.000	0.000	0.000	0.000
19	A	545	LEU	0	-0.027	-0.017	23.990	0.012	0.012	0.000	0.000	0.000	0.000
20	A	546	GLU	-1	-0.843	-0.912	24.295	-0.160	-0.160	0.000	0.000	0.000	0.000
21	A	547	LEU	0	-0.022	-0.024	24.636	0.013	0.013	0.000	0.000	0.000	0.000
22	A	548	ILE	0	-0.008	0.002	27.428	0.013	0.013	0.000	0.000	0.000	0.000
23	A	549	LYS	1	0.937	0.966	29.430	0.156	0.156	0.000	0.000	0.000	0.000
24	A	550	GLN	0	-0.024	-0.026	28.935	0.016	0.016	0.000	0.000	0.000	0.000
25	A	551	GLN	0	0.003	0.022	31.486	0.004	0.004	0.000	0.000	0.000	0.000
26	A	552	ARG	1	0.819	0.899	33.457	0.088	0.088	0.000	0.000	0.000	0.000
27	A	553	LEU	0	-0.008	-0.006	33.147	0.003	0.003	0.000	0.000	0.000	0.000
28	A	554	ASN	0	0.030	-0.012	33.164	0.002	0.002	0.000	0.000	0.000	0.000
29	A	555	ARG	1	0.899	0.957	36.961	0.062	0.062	0.000	0.000	0.000	0.000
30	A	556	LEU	0	0.024	0.023	39.728	0.003	0.003	0.000	0.000	0.000	0.000
31	A	557	VAL	0	-0.113	-0.025	37.785	0.001	0.001	0.000	0.000	0.000	0.000
32	A	558	GLU	-1	-0.915	-0.946	40.978	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	559	GLY	0	-0.036	-0.010	42.830	0.002	0.002	0.000	0.000	0.000	0.000
34	A	560	THR	0	0.002	0.002	45.547	0.001	0.001	0.000	0.000	0.000	0.000
35	A	561	CYS	0	-0.023	0.003	48.701	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	562	PHE	0	0.018	-0.002	49.601	0.002	0.002	0.000	0.000	0.000	0.000
37	A	563	ARG	1	0.978	0.981	54.732	0.025	0.025	0.000	0.000	0.000	0.000
38	A	564	LYS	1	0.846	0.918	58.492	0.033	0.033	0.000	0.000	0.000	0.000
39	A	565	LEU	0	-0.027	-0.017	59.491	0.002	0.002	0.000	0.000	0.000	0.000
40	A	566	ASN	0	-0.023	-0.013	62.759	0.002	0.002	0.000	0.000	0.000	0.000
41	A	567	ALA	0	0.005	0.007	64.392	0.000	0.000	0.000	0.000	0.000	0.000
42	A	568	ARG	1	0.946	0.972	66.138	0.025	0.025	0.000	0.000	0.000	0.000
43	A	569	ARG	1	0.933	0.983	66.637	0.026	0.026	0.000	0.000	0.000	0.000
44	A	570	ARG	1	0.981	0.981	69.589	0.019	0.019	0.000	0.000	0.000	0.000
45	A	571	GLN	0	-0.008	-0.009	65.622	0.000	0.000	0.000	0.000	0.000	0.000
46	A	572	ASP	-1	-0.857	-0.913	62.592	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	573	LYS	1	0.883	0.937	61.982	0.026	0.026	0.000	0.000	0.000	0.000
48	A	574	PHE	0	0.037	0.006	56.805	0.001	0.001	0.000	0.000	0.000	0.000
49	A	575	TRP	0	0.003	0.009	52.087	0.000	0.000	0.000	0.000	0.000	0.000
50	A	576	TYR	0	0.027	-0.001	46.953	0.002	0.002	0.000	0.000	0.000	0.000
51	A	577	CYS	0	-0.052	-0.006	48.723	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	578	ARG	1	0.881	0.922	42.289	0.062	0.062	0.000	0.000	0.000	0.000
53	A	579	LEU	0	-0.058	-0.016	38.415	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	580	SER	0	0.053	0.013	40.855	0.001	0.001	0.000	0.000	0.000	0.000
55	A	581	PRO	0	0.059	0.019	38.595	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	582	ASN	0	-0.025	-0.008	36.009	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	583	HIS	1	0.839	0.907	33.593	0.097	0.097	0.000	0.000	0.000	0.000
58	A	584	LYS	1	0.989	1.002	35.420	0.127	0.127	0.000	0.000	0.000	0.000
59	A	585	VAL	0	-0.007	0.008	39.886	0.001	0.001	0.000	0.000	0.000	0.000
60	A	586	LEU	0	0.013	0.013	43.561	0.001	0.001	0.000	0.000	0.000	0.000
61	A	587	HIS	0	0.027	0.006	45.306	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	588	TYR	0	0.047	-0.009	48.303	0.000	0.000	0.000	0.000	0.000	0.000
63	A	589	GLY	0	0.002	0.003	51.497	0.000	0.000	0.000	0.000	0.000	0.000
64	A	590	ASP	-1	-0.831	-0.920	54.994	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	591	LEU	0	-0.038	-0.012	53.383	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	592	GLU	-1	-0.993	-1.009	57.810	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	593	GLU	-1	-0.939	-0.976	58.781	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	594	SER	0	-0.009	-0.010	55.445	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	595	PRO	0	-0.013	0.008	51.844	0.001	0.001	0.000	0.000	0.000	0.000
70	A	596	GLN	0	-0.016	-0.020	52.641	0.000	0.000	0.000	0.000	0.000	0.000
71	A	597	GLY	0	-0.001	-0.010	48.982	0.001	0.001	0.000	0.000	0.000	0.000
72	A	598	GLU	-1	-0.852	-0.902	44.635	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	599	VAL	0	0.010	0.011	47.470	0.002	0.002	0.000	0.000	0.000	0.000
74	A	600	PRO	0	0.006	0.008	47.155	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	601	HIS	0	0.024	-0.004	43.593	0.002	0.002	0.000	0.000	0.000	0.000
76	A	602	ASP	-1	-0.933	-0.972	46.737	-0.066	-0.066	0.000	0.000	0.000	0.000
77	A	603	SER	0	-0.076	-0.036	49.115	0.001	0.001	0.000	0.000	0.000	0.000
78	A	604	LEU	0	-0.068	-0.014	49.324	0.002	0.002	0.000	0.000	0.000	0.000
79	A	605	GLN	0	0.056	0.049	52.830	0.000	0.000	0.000	0.000	0.000	0.000
80	A	606	ASP	-1	-0.909	-0.947	53.399	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	607	LYS	1	0.912	0.933	48.283	0.065	0.065	0.000	0.000	0.000	0.000
82	A	608	LEU	0	0.003	0.011	47.539	0.001	0.001	0.000	0.000	0.000	0.000
83	A	609	PRO	0	-0.009	0.003	44.754	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	610	VAL	0	0.055	0.016	39.922	0.002	0.002	0.000	0.000	0.000	0.000
85	A	611	ALA	0	-0.065	-0.028	41.638	0.000	0.000	0.000	0.000	0.000	0.000
86	A	612	ASP	-1	-0.858	-0.925	42.756	-0.078	-0.078	0.000	0.000	0.000	0.000
87	A	613	ILE	0	-0.080	-0.046	43.691	0.005	0.005	0.000	0.000	0.000	0.000
88	A	614	LYS	1	0.858	0.952	44.851	0.057	0.057	0.000	0.000	0.000	0.000
89	A	615	ALA	0	0.003	-0.010	45.606	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	616	VAL	0	0.019	0.018	44.979	0.002	0.002	0.000	0.000	0.000	0.000
91	A	617	VAL	0	-0.017	0.001	47.245	0.000	0.000	0.000	0.000	0.000	0.000
92	A	618	THR	0	0.075	0.014	48.056	0.000	0.000	0.000	0.000	0.000	0.000
93	A	619	GLY	0	0.062	0.038	51.010	0.001	0.001	0.000	0.000	0.000	0.000
94	A	620	LYS	1	0.953	0.949	54.288	0.035	0.035	0.000	0.000	0.000	0.000
95	A	621	ASP	-1	-0.906	-0.957	52.738	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	622	CYS	0	-0.062	0.008	53.337	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	623	PRO	0	0.026	0.004	55.501	0.002	0.002	0.000	0.000	0.000	0.000
98	A	624	HIS	0	-0.051	-0.025	55.155	0.001	0.001	0.000	0.000	0.000	0.000
99	A	625	MET	0	0.010	0.021	57.207	0.002	0.002	0.000	0.000	0.000	0.000
100	A	626	LYS	1	0.868	0.941	58.055	0.038	0.038	0.000	0.000	0.000	0.000
101	A	627	GLU	-1	-0.815	-0.888	62.555	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	628	LYS	1	0.795	0.899	59.753	0.032	0.032	0.000	0.000	0.000	0.000
103	A	629	GLY	0	0.112	0.062	64.643	0.001	0.001	0.000	0.000	0.000	0.000
104	A	630	ALA	0	0.010	-0.006	67.368	0.000	0.000	0.000	0.000	0.000	0.000
105	A	631	LEU	0	-0.018	-0.012	62.552	0.000	0.000	0.000	0.000	0.000	0.000
106	A	632	LYS	1	0.776	0.881	62.108	0.018	0.018	0.000	0.000	0.000	0.000
107	A	633	GLN	0	-0.014	-0.001	64.118	0.002	0.002	0.000	0.000	0.000	0.000
108	A	634	ASN	0	-0.046	-0.042	62.141	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	635	LYS	1	0.863	0.909	56.129	0.021	0.021	0.000	0.000	0.000	0.000
110	A	636	GLU	-1	-0.785	-0.899	57.658	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	637	VAL	0	0.019	0.016	56.905	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	638	LEU	0	-0.006	-0.007	56.537	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	639	GLU	-1	-0.908	-0.938	53.064	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	640	LEU	0	-0.007	0.013	52.042	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	641	ALA	0	-0.037	0.002	53.005	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	642	PHE	0	0.019	-0.015	48.616	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	643	SER	0	-0.011	-0.040	50.998	0.002	0.002	0.000	0.000	0.000	0.000
118	A	644	ILE	0	0.010	0.015	46.994	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	645	LEU	0	-0.023	-0.021	49.552	0.002	0.002	0.000	0.000	0.000	0.000
120	A	646	TYR	0	0.057	0.018	49.199	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	647	ASP	-1	-0.843	-0.917	50.234	-0.060	-0.060	0.000	0.000	0.000	0.000
122	A	648	SER	0	-0.019	-0.020	52.150	0.000	0.000	0.000	0.000	0.000	0.000
123	A	649	ASN	0	-0.088	-0.070	54.876	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	650	CYS	0	0.010	0.045	54.441	0.003	0.003	0.000	0.000	0.000	0.000
125	A	651	GLN	0	-0.021	-0.024	53.773	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	652	LEU	0	0.001	0.030	50.443	0.002	0.002	0.000	0.000	0.000	0.000
127	A	653	ASN	0	0.030	0.020	52.762	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	654	PHE	0	0.057	0.029	49.823	0.001	0.001	0.000	0.000	0.000	0.000
129	A	655	ILE	0	-0.030	-0.028	54.159	0.001	0.001	0.000	0.000	0.000	0.000
130	A	656	ALA	0	-0.013	-0.005	50.966	0.000	0.000	0.000	0.000	0.000	0.000
131	A	657	PRO	0	0.014	0.009	51.755	0.002	0.002	0.000	0.000	0.000	0.000
132	A	658	ASP	-1	-0.823	-0.911	50.164	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	659	LYS	1	0.997	0.981	48.806	0.020	0.020	0.000	0.000	0.000	0.000
134	A	660	HIS	0	-0.004	-0.003	46.282	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	661	GLU	-1	-0.801	-0.884	45.794	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	662	TYR	0	-0.032	-0.025	46.996	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	663	CYS	0	-0.061	-0.026	43.527	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	664	ILE	0	-0.002	0.009	42.264	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	665	TRP	0	0.024	-0.005	42.331	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	666	THR	0	-0.043	-0.022	43.532	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	667	ASP	-1	-0.795	-0.882	38.069	-0.070	-0.070	0.000	0.000	0.000	0.000
142	A	668	GLY	0	0.020	0.004	38.788	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	669	LEU	0	-0.008	-0.018	39.155	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	670	ASN	0	0.007	0.001	38.652	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	671	ALA	0	-0.096	-0.042	34.918	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	672	LEU	0	-0.063	-0.034	35.311	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	673	LEU	0	-0.034	-0.020	37.550	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	1	NME	0	-0.032	0.017	35.465	-0.002	-0.002	0.000	0.000	0.000	0.000

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