FMO DATABASE

FMODB ID: QNNNY

Calculation Name: 3V30-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V30

Chain ID: A

ChEMBL ID:

UniProt ID: P48382

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptAll
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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1534443.633282
FMO2-HF: Nuclear repulsion	1472876.568437
FMO2-HF: Total energy	-61567.064845
FMO2-MP2: Total energy	-61750.226692

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:92:LEU)

Summations of interaction energy for fragment #1(A:92: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.
-10.675	-2.83	7.006	-4.777	-10.076	-0.015

Interaction energy analysis for fragmet #1(A:92:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.021

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	94	ILE	0	0.055	0.013	3.268	-2.460	0.368	0.064	-1.524	-1.368	0.005
4	A	95	HIS	0	-0.026	-0.022	5.926	0.073	0.073	0.000	0.000	0.000	0.000
5	A	96	GLN	0	0.022	0.019	2.338	-0.888	0.063	2.084	-0.777	-2.258	-0.001
6	A	97	LEU	0	-0.019	-0.006	2.371	-2.218	-0.620	3.007	-1.237	-3.368	-0.007
7	A	98	ALA	0	-0.010	-0.007	4.141	0.116	0.290	0.005	-0.028	-0.152	0.000
8	A	99	ALA	0	-0.026	-0.021	5.799	0.138	0.138	0.000	0.000	0.000	0.000
9	A	100	GLN	0	-0.049	-0.036	2.731	-2.773	-0.975	1.825	-1.123	-2.501	-0.012
10	A	101	GLY	0	0.067	0.048	5.562	0.052	0.052	0.000	0.000	0.000	0.000
11	A	102	GLU	-1	-0.891	-0.909	3.242	-1.204	-0.853	0.022	-0.075	-0.298	0.000
12	A	103	LEU	0	-0.022	-0.025	6.019	-0.263	-0.263	0.000	0.000	0.000	0.000
13	A	104	ASP	-1	-0.839	-0.925	9.296	-0.546	-0.546	0.000	0.000	0.000	0.000
14	A	105	GLN	0	-0.052	-0.040	4.095	-0.698	-0.553	-0.001	-0.013	-0.131	0.000
15	A	106	LEU	0	-0.020	-0.001	7.450	-0.161	-0.161	0.000	0.000	0.000	0.000
16	A	107	LYS	1	0.847	0.919	8.250	0.605	0.605	0.000	0.000	0.000	0.000
17	A	108	GLU	-1	-0.854	-0.879	9.718	-0.547	-0.547	0.000	0.000	0.000	0.000
18	A	109	HIS	0	-0.060	-0.050	5.223	-0.433	-0.433	0.000	0.000	0.000	0.000
19	A	110	LEU	0	-0.012	-0.003	9.661	0.112	0.112	0.000	0.000	0.000	0.000
20	A	111	ARG	1	0.819	0.888	12.774	0.713	0.713	0.000	0.000	0.000	0.000
21	A	112	LYS	1	0.788	0.872	14.568	0.652	0.652	0.000	0.000	0.000	0.000
22	A	113	GLY	0	0.004	0.021	16.907	0.051	0.051	0.000	0.000	0.000	0.000
23	A	114	ASP	-1	-0.802	-0.891	16.622	-0.481	-0.481	0.000	0.000	0.000	0.000
24	A	115	ASN	0	0.045	0.001	17.343	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	116	LEU	0	-0.022	0.005	11.269	0.019	0.019	0.000	0.000	0.000	0.000
26	A	117	VAL	0	0.015	0.008	13.081	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	118	ASN	0	0.016	0.004	13.871	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	119	LYS	1	0.791	0.893	10.375	0.447	0.447	0.000	0.000	0.000	0.000
29	A	120	PRO	0	0.036	0.041	12.705	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	121	ASP	-1	-0.687	-0.843	10.374	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	122	GLU	-1	-0.844	-0.932	10.496	-0.121	-0.121	0.000	0.000	0.000	0.000
32	A	123	ARG	1	0.853	0.929	11.495	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	124	GLY	0	0.008	0.002	14.884	0.003	0.003	0.000	0.000	0.000	0.000
34	A	125	PHE	0	0.006	0.009	12.196	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	126	THR	0	0.058	0.032	12.254	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	127	PRO	0	0.014	-0.013	9.268	0.039	0.039	0.000	0.000	0.000	0.000
37	A	128	LEU	0	0.030	0.037	10.505	0.011	0.011	0.000	0.000	0.000	0.000
38	A	129	ILE	0	-0.010	0.015	13.727	0.032	0.032	0.000	0.000	0.000	0.000
39	A	130	TRP	0	-0.064	-0.044	8.571	0.082	0.082	0.000	0.000	0.000	0.000
40	A	131	ALA	0	0.026	0.012	10.603	0.036	0.036	0.000	0.000	0.000	0.000
41	A	132	SER	0	-0.038	-0.037	11.410	0.043	0.043	0.000	0.000	0.000	0.000
42	A	133	ALA	0	-0.028	-0.017	13.021	0.028	0.028	0.000	0.000	0.000	0.000
43	A	134	PHE	0	-0.042	-0.026	9.076	0.060	0.060	0.000	0.000	0.000	0.000
44	A	135	GLY	0	0.003	0.012	12.265	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	136	GLU	-1	-0.837	-0.907	9.374	-0.393	-0.393	0.000	0.000	0.000	0.000
46	A	137	ILE	0	0.027	0.004	12.732	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	138	GLU	-1	-0.916	-0.962	14.184	-0.352	-0.352	0.000	0.000	0.000	0.000
48	A	139	THR	0	-0.028	-0.034	9.768	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	140	VAL	0	-0.007	-0.009	12.721	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	141	ARG	1	0.839	0.883	15.356	0.247	0.247	0.000	0.000	0.000	0.000
51	A	142	PHE	0	0.006	0.007	12.692	0.007	0.007	0.000	0.000	0.000	0.000
52	A	143	LEU	0	-0.003	-0.001	11.318	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	144	LEU	0	0.035	0.022	15.675	0.019	0.019	0.000	0.000	0.000	0.000
54	A	145	GLU	-1	-0.902	-0.907	19.266	-0.223	-0.223	0.000	0.000	0.000	0.000
55	A	146	TRP	0	-0.041	-0.012	16.819	0.001	0.001	0.000	0.000	0.000	0.000
56	A	147	GLY	0	-0.017	-0.008	19.139	0.008	0.008	0.000	0.000	0.000	0.000
57	A	148	ALA	0	-0.067	-0.034	15.965	0.004	0.004	0.000	0.000	0.000	0.000
58	A	149	ASP	-1	-0.844	-0.936	17.865	-0.165	-0.165	0.000	0.000	0.000	0.000
59	A	150	PRO	0	-0.054	-0.034	18.928	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	151	HIS	0	-0.018	-0.007	20.541	0.021	0.021	0.000	0.000	0.000	0.000
61	A	152	ILE	0	-0.073	-0.020	18.166	0.012	0.012	0.000	0.000	0.000	0.000
62	A	153	LEU	0	-0.033	-0.013	20.056	0.003	0.003	0.000	0.000	0.000	0.000
63	A	154	ALA	0	-0.046	-0.011	16.788	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	155	LYS	1	0.856	0.901	17.612	0.037	0.037	0.000	0.000	0.000	0.000
65	A	156	GLU	-1	-0.963	-0.971	20.762	0.054	0.054	0.000	0.000	0.000	0.000
66	A	157	ARG	1	0.811	0.899	22.025	0.053	0.053	0.000	0.000	0.000	0.000
67	A	158	GLU	-1	-0.820	-0.914	18.086	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	159	SER	0	0.066	0.024	19.410	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	160	ALA	0	0.041	0.005	17.796	0.007	0.007	0.000	0.000	0.000	0.000
70	A	161	LEU	0	0.047	0.038	18.754	0.004	0.004	0.000	0.000	0.000	0.000
71	A	162	SER	0	0.022	0.009	21.772	0.004	0.004	0.000	0.000	0.000	0.000
72	A	163	LEU	0	-0.002	0.013	16.103	0.013	0.013	0.000	0.000	0.000	0.000
73	A	164	ALA	0	0.017	0.015	18.420	0.008	0.008	0.000	0.000	0.000	0.000
74	A	165	SER	0	-0.027	-0.041	19.291	0.007	0.007	0.000	0.000	0.000	0.000
75	A	166	THR	0	-0.048	-0.040	19.997	0.012	0.012	0.000	0.000	0.000	0.000
76	A	167	GLY	0	-0.022	-0.003	18.538	0.015	0.015	0.000	0.000	0.000	0.000
77	A	168	GLY	0	0.006	0.009	19.557	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	169	TYR	0	0.001	0.023	15.445	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	170	THR	0	-0.022	-0.037	20.456	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	171	ASP	-1	-0.913	-0.952	21.348	-0.105	-0.105	0.000	0.000	0.000	0.000
81	A	172	ILE	0	0.001	0.015	16.124	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	173	VAL	0	0.007	-0.008	20.313	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	174	GLY	0	-0.003	0.000	23.064	0.002	0.002	0.000	0.000	0.000	0.000
84	A	175	LEU	0	-0.027	-0.028	20.054	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	176	LEU	0	-0.004	-0.007	19.076	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	177	LEU	0	0.014	0.007	22.912	0.003	0.003	0.000	0.000	0.000	0.000
87	A	178	GLU	-1	-0.888	-0.917	26.282	-0.100	-0.100	0.000	0.000	0.000	0.000
88	A	179	ARG	1	0.771	0.858	22.406	0.199	0.199	0.000	0.000	0.000	0.000
89	A	180	ASP	-1	-0.919	-0.954	26.345	-0.104	-0.104	0.000	0.000	0.000	0.000
90	A	181	VAL	0	-0.026	-0.002	23.360	0.004	0.004	0.000	0.000	0.000	0.000
91	A	182	ASP	-1	-0.816	-0.917	26.823	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	183	ILE	0	-0.007	-0.011	27.801	0.000	0.000	0.000	0.000	0.000	0.000
93	A	184	ASN	0	-0.049	-0.042	29.316	0.008	0.008	0.000	0.000	0.000	0.000
94	A	185	ILE	0	-0.036	-0.008	24.883	0.006	0.006	0.000	0.000	0.000	0.000
95	A	186	TYR	0	-0.017	-0.033	27.199	0.001	0.001	0.000	0.000	0.000	0.000
96	A	187	ASP	-1	-0.795	-0.865	24.221	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	188	TRP	0	0.037	0.004	25.661	0.002	0.002	0.000	0.000	0.000	0.000
98	A	189	ASN	0	-0.068	-0.023	24.190	0.016	0.016	0.000	0.000	0.000	0.000
99	A	190	GLY	0	0.000	0.015	26.285	0.004	0.004	0.000	0.000	0.000	0.000
100	A	191	GLY	0	-0.008	-0.010	28.233	0.001	0.001	0.000	0.000	0.000	0.000
101	A	192	THR	0	0.062	0.030	27.799	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	193	PRO	0	0.029	0.009	25.200	0.006	0.006	0.000	0.000	0.000	0.000
103	A	194	LEU	0	0.024	0.013	26.518	0.003	0.003	0.000	0.000	0.000	0.000
104	A	195	LEU	0	0.005	0.015	29.602	0.004	0.004	0.000	0.000	0.000	0.000
105	A	196	TYR	0	-0.058	-0.049	24.252	0.011	0.011	0.000	0.000	0.000	0.000
106	A	197	ALA	0	-0.003	-0.002	25.896	0.005	0.005	0.000	0.000	0.000	0.000
107	A	198	VAL	0	-0.038	-0.023	26.817	0.004	0.004	0.000	0.000	0.000	0.000
108	A	199	ARG	1	0.922	0.965	27.341	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	200	GLY	0	0.022	0.007	25.323	0.009	0.009	0.000	0.000	0.000	0.000
110	A	201	ASN	0	-0.050	-0.025	26.254	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	202	HIS	0	0.025	0.040	22.677	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	203	VAL	0	-0.034	-0.038	27.108	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	204	LYS	1	0.984	0.990	27.205	0.053	0.053	0.000	0.000	0.000	0.000
114	A	205	CYS	0	0.022	0.044	25.214	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	206	VAL	0	0.019	0.013	27.108	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	207	GLU	-1	-0.868	-0.946	30.414	-0.037	-0.037	0.000	0.000	0.000	0.000
117	A	208	ALA	0	-0.024	-0.016	28.146	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	209	LEU	0	0.019	0.008	26.762	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	210	LEU	0	0.015	0.002	30.334	0.000	0.000	0.000	0.000	0.000	0.000
120	A	211	ALA	0	-0.095	-0.048	32.894	0.001	0.001	0.000	0.000	0.000	0.000
121	A	212	ARG	1	0.797	0.891	28.925	0.090	0.090	0.000	0.000	0.000	0.000
122	A	213	GLY	0	-0.010	0.002	33.288	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	214	ALA	0	-0.027	-0.007	31.587	0.001	0.001	0.000	0.000	0.000	0.000
124	A	215	ASP	-1	-0.765	-0.840	33.520	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	216	LEU	0	-0.043	-0.034	35.118	0.001	0.001	0.000	0.000	0.000	0.000
126	A	217	THR	0	-0.115	-0.081	37.494	0.004	0.004	0.000	0.000	0.000	0.000
127	A	218	THR	0	-0.021	-0.033	33.883	0.002	0.002	0.000	0.000	0.000	0.000
128	A	219	GLU	-1	-0.944	-0.982	35.527	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	220	ALA	0	-0.009	-0.008	32.113	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	221	ASP	-1	-0.804	-0.890	32.128	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	222	SER	0	-0.107	-0.054	33.403	0.001	0.001	0.000	0.000	0.000	0.000
132	A	223	GLY	0	-0.006	0.009	35.162	0.002	0.002	0.000	0.000	0.000	0.000
133	A	224	TYR	0	-0.063	-0.032	35.405	0.001	0.001	0.000	0.000	0.000	0.000
134	A	225	THR	0	0.037	0.000	35.780	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	226	PRO	0	0.014	-0.008	33.678	0.003	0.003	0.000	0.000	0.000	0.000
136	A	227	MET	0	-0.008	-0.001	35.081	0.001	0.001	0.000	0.000	0.000	0.000
137	A	228	ASP	-1	-0.803	-0.862	38.291	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	229	LEU	0	-0.019	-0.005	31.655	0.004	0.004	0.000	0.000	0.000	0.000
139	A	230	ALA	0	-0.020	-0.016	34.958	0.003	0.003	0.000	0.000	0.000	0.000
140	A	231	VAL	0	-0.034	-0.020	35.858	0.002	0.002	0.000	0.000	0.000	0.000
141	A	232	ALA	0	-0.015	-0.004	37.370	0.002	0.002	0.000	0.000	0.000	0.000
142	A	233	LEU	0	-0.052	-0.020	31.638	0.004	0.004	0.000	0.000	0.000	0.000
143	A	234	GLY	0	0.005	0.012	35.330	0.001	0.001	0.000	0.000	0.000	0.000
144	A	235	TYR	0	-0.021	0.002	29.267	0.001	0.001	0.000	0.000	0.000	0.000
145	A	236	ARG	1	0.887	0.919	35.257	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	237	LYS	1	0.839	0.935	34.345	0.023	0.023	0.000	0.000	0.000	0.000
147	A	238	VAL	0	0.064	0.029	31.585	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	239	GLN	0	0.021	0.006	34.640	0.000	0.000	0.000	0.000	0.000	0.000
149	A	240	GLN	0	0.017	0.006	38.155	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	241	VAL	0	-0.054	-0.020	33.798	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	242	ILE	0	0.053	0.025	34.942	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	243	GLU	-1	-0.863	-0.929	38.172	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	244	ASN	0	-0.041	-0.042	40.020	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	245	HIS	0	0.021	0.002	38.047	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	246	ILE	0	0.036	0.012	40.325	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	247	LEU	0	-0.035	-0.010	43.079	0.000	0.000	0.000	0.000	0.000	0.000
157	A	248	LYS	1	0.875	0.944	38.314	0.038	0.038	0.000	0.000	0.000	0.000
158	A	249	LEU	0	-0.023	0.005	40.540	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	250	PHE	0	-0.046	-0.015	44.449	0.000	0.000	0.000	0.000	0.000	0.000
160	A	251	GLN	0	-0.046	-0.019	47.553	0.002	0.002	0.000	0.000	0.000	0.000
161	A	252	SER	0	-0.004	0.010	47.421	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:92:LEU)