FMO DATABASE

FMODB ID: ZNYJN

Calculation Name: 3V2O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V2O

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H9E1

Base Structure: X-ray

Registration Date: 2023-09-26

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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1448712.422835
FMO2-HF: Nuclear repulsion	1387352.993144
FMO2-HF: Total energy	-61359.42969
FMO2-MP2: Total energy	-61535.234493

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:151:LEU)

Summations of interaction energy for fragment #1(A:151: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.
-8.785	-2.453	4.603	-3.225	-7.712	-0.007

Interaction energy analysis for fragmet #1(A:151:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.004

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	153	VAL	0	0.094	0.034	3.288	-3.558	-1.358	0.040	-1.119	-1.121	0.002
4	A	154	HIS	0	0.009	0.008	5.911	-0.212	-0.212	0.000	0.000	0.000	0.000
5	A	155	GLN	0	0.004	0.011	2.413	-1.958	-0.665	1.305	-0.582	-2.016	-0.002
6	A	156	LEU	0	-0.030	-0.015	2.266	-1.540	-0.667	2.536	-0.775	-2.633	-0.004
7	A	157	ALA	0	0.018	0.013	4.437	0.220	0.345	0.000	-0.022	-0.104	0.000
8	A	158	ALA	0	-0.005	-0.005	6.505	0.146	0.146	0.000	0.000	0.000	0.000
9	A	159	GLN	0	-0.063	-0.047	2.594	-0.827	0.041	0.634	-0.401	-1.102	-0.003
10	A	160	GLY	0	0.009	0.016	6.527	0.126	0.126	0.000	0.000	0.000	0.000
11	A	161	GLU	-1	-0.946	-0.972	4.044	-1.676	-1.541	-0.001	-0.013	-0.122	0.000
12	A	162	MET	0	-0.016	-0.013	7.265	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	163	LEU	0	0.003	0.009	9.568	0.073	0.073	0.000	0.000	0.000	0.000
14	A	164	TYR	0	0.022	-0.006	5.040	0.095	0.095	0.000	0.000	0.000	0.000
15	A	165	LEU	0	-0.006	0.002	7.354	0.122	0.122	0.000	0.000	0.000	0.000
16	A	166	ALA	0	0.016	-0.004	8.273	0.191	0.191	0.000	0.000	0.000	0.000
17	A	167	THR	0	-0.052	-0.014	9.017	0.125	0.125	0.000	0.000	0.000	0.000
18	A	168	ARG	1	0.846	0.914	2.657	-0.903	-0.065	0.089	-0.313	-0.614	0.000
19	A	169	ILE	0	-0.035	-0.019	9.111	0.133	0.133	0.000	0.000	0.000	0.000
20	A	170	GLU	-1	-0.936	-0.945	12.473	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	171	GLN	0	-0.093	-0.054	8.922	0.100	0.100	0.000	0.000	0.000	0.000
22	A	172	GLU	-1	-0.938	-0.965	11.606	0.785	0.785	0.000	0.000	0.000	0.000
23	A	173	ASN	0	-0.005	0.003	13.264	-0.104	-0.104	0.000	0.000	0.000	0.000
24	A	174	VAL	0	0.008	-0.013	9.868	0.020	0.020	0.000	0.000	0.000	0.000
25	A	175	ILE	0	-0.008	0.004	12.275	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	176	ASN	0	0.003	-0.004	13.676	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	177	HIS	0	-0.004	0.012	12.170	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	178	THR	0	-0.008	0.005	12.663	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	179	ASP	-1	-0.806	-0.900	10.819	0.064	0.064	0.000	0.000	0.000	0.000
30	A	180	GLU	-1	-0.906	-0.966	12.184	0.415	0.415	0.000	0.000	0.000	0.000
31	A	181	GLU	-1	-0.998	-0.992	13.560	0.107	0.107	0.000	0.000	0.000	0.000
32	A	182	GLY	0	-0.036	-0.026	15.883	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	183	PHE	0	-0.023	-0.023	13.162	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	184	THR	0	0.082	0.030	13.159	0.000	0.000	0.000	0.000	0.000	0.000
35	A	185	PRO	0	0.006	-0.012	9.472	-0.069	-0.069	0.000	0.000	0.000	0.000
36	A	186	LEU	0	0.050	0.019	10.903	-0.086	-0.086	0.000	0.000	0.000	0.000
37	A	187	MET	0	-0.016	0.024	13.986	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	188	TRP	0	0.000	-0.006	8.013	-0.125	-0.125	0.000	0.000	0.000	0.000
39	A	189	ALA	0	-0.009	0.008	11.275	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	190	ALA	0	-0.008	-0.006	12.108	0.009	0.009	0.000	0.000	0.000	0.000
41	A	191	ALA	0	-0.020	-0.013	13.391	0.013	0.013	0.000	0.000	0.000	0.000
42	A	192	HIS	0	-0.105	-0.068	10.617	0.016	0.016	0.000	0.000	0.000	0.000
43	A	193	GLY	0	0.012	0.000	13.057	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	194	GLN	0	-0.028	-0.008	9.888	0.061	0.061	0.000	0.000	0.000	0.000
45	A	195	ILE	0	0.026	-0.001	13.576	0.006	0.006	0.000	0.000	0.000	0.000
46	A	196	ALA	0	0.024	0.017	14.455	0.013	0.013	0.000	0.000	0.000	0.000
47	A	197	VAL	0	0.031	0.019	9.983	0.017	0.017	0.000	0.000	0.000	0.000
48	A	198	VAL	0	-0.004	0.003	13.348	0.032	0.032	0.000	0.000	0.000	0.000
49	A	199	GLU	-1	-0.944	-0.972	15.926	-0.213	-0.213	0.000	0.000	0.000	0.000
50	A	200	PHE	0	0.010	-0.004	12.783	0.022	0.022	0.000	0.000	0.000	0.000
51	A	201	LEU	0	-0.004	-0.001	11.432	0.036	0.036	0.000	0.000	0.000	0.000
52	A	202	LEU	0	0.020	0.004	15.513	0.043	0.043	0.000	0.000	0.000	0.000
53	A	203	GLN	0	-0.046	-0.026	19.157	0.021	0.021	0.000	0.000	0.000	0.000
54	A	204	ASN	0	-0.096	-0.052	16.565	0.046	0.046	0.000	0.000	0.000	0.000
55	A	205	GLY	0	0.020	0.015	18.039	0.017	0.017	0.000	0.000	0.000	0.000
56	A	206	ALA	0	-0.052	-0.020	15.899	0.021	0.021	0.000	0.000	0.000	0.000
57	A	207	ASP	-1	-0.844	-0.944	17.771	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	208	PRO	0	-0.022	-0.027	19.472	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	209	GLN	0	-0.051	-0.035	21.044	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	210	LEU	0	-0.081	-0.007	18.680	0.014	0.014	0.000	0.000	0.000	0.000
61	A	211	LEU	0	-0.037	-0.020	20.375	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	212	GLY	0	0.011	0.010	18.938	0.013	0.013	0.000	0.000	0.000	0.000
63	A	213	LYS	1	0.955	0.974	19.413	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	214	GLY	0	-0.055	-0.020	21.226	0.007	0.007	0.000	0.000	0.000	0.000
65	A	215	ARG	1	0.790	0.869	23.078	0.018	0.018	0.000	0.000	0.000	0.000
66	A	216	GLU	-1	-0.802	-0.897	19.548	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	217	SER	0	0.138	0.111	21.091	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	218	ALA	0	0.042	0.012	18.283	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	219	LEU	0	0.035	0.018	19.378	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	220	SER	0	0.033	-0.031	22.685	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	221	LEU	0	0.008	0.013	16.335	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	222	ALA	0	0.012	0.016	19.295	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	223	CYS	0	-0.075	-0.036	20.143	0.004	0.004	0.000	0.000	0.000	0.000
74	A	224	SER	0	-0.053	-0.033	20.882	0.001	0.001	0.000	0.000	0.000	0.000
75	A	225	LYS	1	0.900	0.951	17.407	0.251	0.251	0.000	0.000	0.000	0.000
76	A	226	GLY	0	0.033	0.016	21.262	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	227	TYR	0	-0.025	0.004	15.952	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	228	THR	0	0.002	-0.042	21.295	0.008	0.008	0.000	0.000	0.000	0.000
79	A	229	ASP	-1	-0.914	-0.955	21.634	-0.207	-0.207	0.000	0.000	0.000	0.000
80	A	230	ILE	0	0.021	0.020	16.590	0.004	0.004	0.000	0.000	0.000	0.000
81	A	231	VAL	0	-0.014	-0.006	20.889	0.014	0.014	0.000	0.000	0.000	0.000
82	A	232	LYS	1	0.918	0.949	23.836	0.138	0.138	0.000	0.000	0.000	0.000
83	A	233	MET	0	0.010	0.030	19.497	0.005	0.005	0.000	0.000	0.000	0.000
84	A	234	LEU	0	0.020	0.003	19.723	0.010	0.010	0.000	0.000	0.000	0.000
85	A	235	LEU	0	-0.056	-0.034	23.773	0.013	0.013	0.000	0.000	0.000	0.000
86	A	236	ASP	-1	-0.912	-0.959	26.905	-0.113	-0.113	0.000	0.000	0.000	0.000
87	A	237	CYS	0	-0.117	-0.045	23.647	0.002	0.002	0.000	0.000	0.000	0.000
88	A	238	GLY	0	-0.022	0.002	26.387	0.010	0.010	0.000	0.000	0.000	0.000
89	A	239	VAL	0	-0.037	-0.015	24.022	0.007	0.007	0.000	0.000	0.000	0.000
90	A	240	ASP	-1	-0.844	-0.927	27.440	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	241	VAL	0	-0.034	-0.028	28.501	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	242	ASN	0	-0.055	-0.042	30.447	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	243	GLU	-1	-0.847	-0.886	27.966	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	244	TYR	0	-0.105	-0.121	29.016	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	245	ASP	-1	-0.754	-0.848	24.759	-0.059	-0.059	0.000	0.000	0.000	0.000
96	A	246	TRP	0	-0.047	-0.053	25.755	0.009	0.009	0.000	0.000	0.000	0.000
97	A	247	ASN	0	-0.112	-0.040	24.733	0.010	0.010	0.000	0.000	0.000	0.000
98	A	248	GLY	0	0.039	0.027	27.265	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	249	GLY	0	-0.031	-0.007	27.591	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	250	THR	0	0.090	0.031	28.242	0.000	0.000	0.000	0.000	0.000	0.000
101	A	251	PRO	0	0.024	-0.013	26.456	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	252	LEU	0	0.014	0.008	27.560	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	253	LEU	0	0.046	0.027	30.181	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	254	TYR	0	-0.068	-0.060	25.019	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	255	ALA	0	-0.010	0.000	26.880	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	256	VAL	0	-0.046	-0.032	28.002	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	257	HIS	0	-0.003	0.000	27.603	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	258	GLY	0	0.014	0.007	26.409	0.000	0.000	0.000	0.000	0.000	0.000
109	A	259	ASN	0	-0.062	-0.034	27.326	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	260	HIS	0	0.026	0.040	24.172	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	261	VAL	0	0.006	-0.013	28.603	0.004	0.004	0.000	0.000	0.000	0.000
112	A	262	LYS	1	0.888	0.954	28.700	0.126	0.126	0.000	0.000	0.000	0.000
113	A	263	CYS	0	0.052	0.037	25.806	0.000	0.000	0.000	0.000	0.000	0.000
114	A	264	VAL	0	0.039	0.029	28.560	0.005	0.005	0.000	0.000	0.000	0.000
115	A	265	LYS	1	0.900	0.939	31.687	0.099	0.099	0.000	0.000	0.000	0.000
116	A	266	MET	0	-0.050	0.001	28.234	0.002	0.002	0.000	0.000	0.000	0.000
117	A	267	LEU	0	0.039	0.015	27.959	0.003	0.003	0.000	0.000	0.000	0.000
118	A	268	LEU	0	-0.020	-0.004	31.564	0.005	0.005	0.000	0.000	0.000	0.000
119	A	269	GLU	-1	-1.007	-1.004	34.453	-0.088	-0.088	0.000	0.000	0.000	0.000
120	A	270	SER	0	-0.041	-0.020	31.916	0.001	0.001	0.000	0.000	0.000	0.000
121	A	271	GLY	0	0.002	0.016	33.925	0.002	0.002	0.000	0.000	0.000	0.000
122	A	272	ALA	0	-0.029	-0.014	32.574	0.004	0.004	0.000	0.000	0.000	0.000
123	A	273	ASP	-1	-0.818	-0.910	34.581	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	274	PRO	0	-0.054	-0.048	36.965	0.000	0.000	0.000	0.000	0.000	0.000
125	A	275	THR	0	-0.097	-0.072	38.008	0.001	0.001	0.000	0.000	0.000	0.000
126	A	276	ILE	0	0.017	0.033	35.612	0.004	0.004	0.000	0.000	0.000	0.000
127	A	277	GLU	-1	-0.907	-0.957	37.359	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	278	THR	0	0.016	0.062	33.501	0.002	0.002	0.000	0.000	0.000	0.000
129	A	279	ASP	-1	-0.931	-0.975	35.035	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	280	SER	0	-0.069	-0.034	36.593	0.002	0.002	0.000	0.000	0.000	0.000
131	A	281	GLY	0	-0.014	0.005	38.460	0.001	0.001	0.000	0.000	0.000	0.000
132	A	282	TYR	0	-0.052	-0.005	32.746	0.000	0.000	0.000	0.000	0.000	0.000
133	A	283	ASN	0	0.065	0.040	37.579	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	284	SER	0	0.007	-0.020	34.826	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	285	MET	0	-0.038	0.003	36.355	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	286	ASP	-1	-0.804	-0.898	39.329	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	287	LEU	0	-0.012	0.003	31.835	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	288	ALA	0	-0.004	-0.014	35.979	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	289	VAL	0	-0.052	-0.030	36.909	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	290	ALA	0	-0.050	-0.021	37.538	0.000	0.000	0.000	0.000	0.000	0.000
141	A	291	LEU	0	-0.044	-0.018	32.174	0.000	0.000	0.000	0.000	0.000	0.000
142	A	292	GLY	0	-0.004	0.018	36.352	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	293	TYR	0	-0.038	-0.007	30.702	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	294	ARG	1	0.983	0.973	36.525	0.058	0.058	0.000	0.000	0.000	0.000
145	A	295	SER	0	-0.011	-0.014	35.903	0.004	0.004	0.000	0.000	0.000	0.000
146	A	296	VAL	0	0.034	0.021	32.863	0.001	0.001	0.000	0.000	0.000	0.000
147	A	297	GLN	0	0.036	0.011	35.999	0.001	0.001	0.000	0.000	0.000	0.000
148	A	298	GLN	0	0.051	0.035	39.378	0.003	0.003	0.000	0.000	0.000	0.000
149	A	299	VAL	0	-0.068	-0.043	35.666	0.002	0.002	0.000	0.000	0.000	0.000
150	A	300	ILE	0	0.058	0.021	35.499	0.001	0.001	0.000	0.000	0.000	0.000
151	A	301	GLU	-1	-0.885	-0.957	39.321	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	302	SER	0	-0.100	-0.044	41.827	0.004	0.004	0.000	0.000	0.000	0.000
153	A	303	HIS	0	0.018	0.006	39.412	0.001	0.001	0.000	0.000	0.000	0.000
154	A	304	LEU	0	0.053	0.015	42.022	0.002	0.002	0.000	0.000	0.000	0.000
155	A	305	LEU	0	-0.035	-0.013	44.154	0.003	0.003	0.000	0.000	0.000	0.000
156	A	306	LYS	1	0.858	0.923	43.986	0.058	0.058	0.000	0.000	0.000	0.000
157	A	307	LEU	0	-0.018	0.011	42.336	0.001	0.001	0.000	0.000	0.000	0.000
158	A	308	LEU	0	-0.053	-0.003	46.723	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:151:LEU)