FMO DATABASE

FMODB ID: R8238

Calculation Name: 4IPV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IPV

Chain ID: A

ChEMBL ID:

UniProt ID: G3XCZ0

Base Structure: X-ray

Registration Date: 2023-09-23

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	128
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1057171.451268
FMO2-HF: Nuclear repulsion	1008997.243345
FMO2-HF: Total energy	-48174.207923
FMO2-MP2: Total energy	-48315.266223

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:31:ASN)

Summations of interaction energy for fragment #1(A:31:ASN)

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.
1.047	5.219	0.427	-1.729	-2.867	0.003

Interaction energy analysis for fragmet #1(A:31:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.009

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

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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	33	LEU	0	-0.014	-0.013	3.380	-1.498	0.538	-0.005	-0.885	-1.145	0.002
4	A	34	GLN	0	-0.047	-0.026	2.699	-0.665	0.194	0.296	-0.315	-0.839	0.000
5	A	35	SER	0	0.054	0.021	2.998	-0.683	0.594	0.136	-0.529	-0.883	0.001
6	A	36	ALA	0	0.017	0.021	5.597	0.695	0.695	0.000	0.000	0.000	0.000
7	A	37	ALA	0	-0.020	-0.018	7.853	0.419	0.419	0.000	0.000	0.000	0.000
8	A	38	GLU	-1	-0.863	-0.925	7.466	0.799	0.799	0.000	0.000	0.000	0.000
9	A	39	GLU	-1	-0.762	-0.834	7.717	-2.083	-2.083	0.000	0.000	0.000	0.000
10	A	40	LEU	0	0.001	0.005	11.132	0.157	0.157	0.000	0.000	0.000	0.000
11	A	41	ASN	0	0.014	-0.002	12.980	0.126	0.126	0.000	0.000	0.000	0.000
12	A	42	ALA	0	-0.016	-0.009	13.479	0.074	0.074	0.000	0.000	0.000	0.000
13	A	43	MET	0	-0.031	-0.007	15.199	0.058	0.058	0.000	0.000	0.000	0.000
14	A	44	LEU	0	0.013	0.004	17.186	0.055	0.055	0.000	0.000	0.000	0.000
15	A	45	GLN	0	-0.033	-0.027	17.644	0.047	0.047	0.000	0.000	0.000	0.000
16	A	46	TYR	0	0.013	0.017	19.226	0.014	0.014	0.000	0.000	0.000	0.000
17	A	47	ALA	0	0.037	0.014	20.919	0.020	0.020	0.000	0.000	0.000	0.000
18	A	48	ARG	1	0.910	0.968	23.153	0.091	0.091	0.000	0.000	0.000	0.000
19	A	49	SER	0	0.002	-0.017	23.241	0.014	0.014	0.000	0.000	0.000	0.000
20	A	50	GLU	-1	-0.869	-0.927	24.391	-0.126	-0.126	0.000	0.000	0.000	0.000
21	A	51	ALA	0	-0.001	0.007	26.766	0.010	0.010	0.000	0.000	0.000	0.000
22	A	52	VAL	0	-0.054	-0.033	28.525	0.012	0.012	0.000	0.000	0.000	0.000
23	A	53	SER	0	-0.058	-0.034	27.865	0.013	0.013	0.000	0.000	0.000	0.000
24	A	54	GLN	0	-0.017	-0.014	28.624	0.010	0.010	0.000	0.000	0.000	0.000
25	A	55	ARG	1	0.885	0.959	32.384	0.051	0.051	0.000	0.000	0.000	0.000
26	A	56	ARG	1	0.914	0.948	32.200	0.115	0.115	0.000	0.000	0.000	0.000
27	A	57	ALA	0	-0.009	-0.002	31.963	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	58	ILE	0	-0.039	0.006	26.355	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	59	SER	0	-0.013	0.001	27.332	0.006	0.006	0.000	0.000	0.000	0.000
30	A	60	ILE	0	-0.012	-0.004	19.494	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	61	GLN	0	-0.045	-0.044	23.606	0.010	0.010	0.000	0.000	0.000	0.000
32	A	62	ALA	0	0.004	0.002	21.208	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	63	LEU	0	-0.027	-0.023	21.607	0.026	0.026	0.000	0.000	0.000	0.000
34	A	64	LYS	1	0.993	1.001	20.903	0.345	0.345	0.000	0.000	0.000	0.000
35	A	65	ASP	-1	-0.888	-0.949	21.742	-0.306	-0.306	0.000	0.000	0.000	0.000
36	A	66	LYS	1	0.872	0.937	22.748	0.225	0.225	0.000	0.000	0.000	0.000
37	A	67	ASP	-1	-0.790	-0.886	16.699	-0.504	-0.504	0.000	0.000	0.000	0.000
38	A	68	TRP	0	0.000	-0.032	17.358	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	69	GLY	0	0.019	0.003	14.312	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	70	LYS	1	0.775	0.901	14.447	0.492	0.492	0.000	0.000	0.000	0.000
41	A	71	GLY	0	0.066	0.048	16.935	0.034	0.034	0.000	0.000	0.000	0.000
42	A	72	LEU	0	-0.048	-0.020	16.433	0.054	0.054	0.000	0.000	0.000	0.000
43	A	73	SER	0	-0.008	-0.012	19.840	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	74	ILE	0	0.033	0.020	19.944	0.012	0.012	0.000	0.000	0.000	0.000
45	A	75	GLY	0	0.047	0.012	23.938	0.002	0.002	0.000	0.000	0.000	0.000
46	A	76	VAL	0	0.024	0.013	27.537	0.004	0.004	0.000	0.000	0.000	0.000
47	A	77	LEU	0	-0.023	0.002	29.450	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	78	ALA	0	-0.004	-0.016	31.676	0.013	0.013	0.000	0.000	0.000	0.000
49	A	79	SER	0	-0.011	-0.014	34.516	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	80	GLY	0	0.042	0.033	32.731	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	81	SER	0	0.006	0.012	29.984	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	82	ILE	0	-0.013	0.003	26.029	0.011	0.011	0.000	0.000	0.000	0.000
53	A	83	ALA	0	0.006	0.002	29.068	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	84	ALA	0	-0.011	-0.002	30.281	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	85	PRO	0	-0.072	-0.037	24.881	0.003	0.003	0.000	0.000	0.000	0.000
56	A	86	LEU	0	0.020	0.008	25.036	0.004	0.004	0.000	0.000	0.000	0.000
57	A	87	ARG	1	0.940	0.979	15.425	0.380	0.380	0.000	0.000	0.000	0.000
58	A	88	LYS	1	0.916	0.961	20.033	0.398	0.398	0.000	0.000	0.000	0.000
59	A	89	HIS	0	-0.032	-0.028	11.465	0.115	0.115	0.000	0.000	0.000	0.000
60	A	90	ASP	-1	-0.867	-0.935	14.933	-0.600	-0.600	0.000	0.000	0.000	0.000
61	A	91	GLY	0	-0.007	0.005	14.326	0.050	0.050	0.000	0.000	0.000	0.000
62	A	92	PHE	0	-0.069	-0.048	9.590	-0.154	-0.154	0.000	0.000	0.000	0.000
63	A	93	ARG	1	0.827	0.881	7.652	2.499	2.499	0.000	0.000	0.000	0.000
64	A	94	ALA	0	0.018	0.022	8.780	0.283	0.283	0.000	0.000	0.000	0.000
65	A	95	ALA	0	0.028	0.002	10.465	0.069	0.069	0.000	0.000	0.000	0.000
66	A	96	THR	0	-0.046	-0.051	10.974	0.024	0.024	0.000	0.000	0.000	0.000
67	A	97	LEU	0	-0.017	0.008	7.266	0.115	0.115	0.000	0.000	0.000	0.000
68	A	98	THR	0	-0.097	-0.045	11.425	0.035	0.035	0.000	0.000	0.000	0.000
69	A	99	ALA	0	0.044	0.006	13.071	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	100	LYS	1	0.955	1.003	14.997	0.285	0.285	0.000	0.000	0.000	0.000
71	A	101	GLU	-1	-0.728	-0.878	18.217	-0.148	-0.148	0.000	0.000	0.000	0.000
72	A	102	LYS	1	0.945	0.980	20.746	0.096	0.096	0.000	0.000	0.000	0.000
73	A	103	SER	0	-0.091	-0.050	22.848	0.015	0.015	0.000	0.000	0.000	0.000
74	A	104	ALA	0	-0.045	-0.019	23.846	0.003	0.003	0.000	0.000	0.000	0.000
75	A	105	VAL	0	0.000	0.005	23.778	0.000	0.000	0.000	0.000	0.000	0.000
76	A	106	GLU	-1	-0.864	-0.926	23.892	-0.230	-0.230	0.000	0.000	0.000	0.000
77	A	107	HIS	0	0.007	-0.004	25.045	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	108	LEU	0	-0.037	-0.008	22.658	0.016	0.016	0.000	0.000	0.000	0.000
79	A	109	THR	0	0.011	-0.012	26.477	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	110	PHE	0	0.023	0.012	23.085	0.014	0.014	0.000	0.000	0.000	0.000
81	A	111	THR	0	0.022	-0.001	28.766	0.002	0.002	0.000	0.000	0.000	0.000
82	A	112	ALA	0	0.055	0.033	31.145	0.000	0.000	0.000	0.000	0.000	0.000
83	A	113	ASN	0	0.012	0.015	32.959	0.000	0.000	0.000	0.000	0.000	0.000
84	A	114	GLY	0	-0.008	-0.008	28.871	0.008	0.008	0.000	0.000	0.000	0.000
85	A	115	THR	0	-0.031	-0.023	27.995	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	116	LEU	0	0.020	0.007	25.100	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	117	VAL	0	-0.018	0.020	29.369	0.011	0.011	0.000	0.000	0.000	0.000
88	A	118	PRO	0	0.022	-0.013	31.105	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	119	PRO	0	0.031	0.021	30.684	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	120	THR	0	-0.060	-0.041	28.411	0.007	0.007	0.000	0.000	0.000	0.000
91	A	121	GLU	-1	-0.886	-0.951	23.541	-0.074	-0.074	0.000	0.000	0.000	0.000
92	A	122	ARG	1	0.896	0.957	22.815	0.121	0.121	0.000	0.000	0.000	0.000
93	A	123	THR	0	-0.037	-0.030	18.934	0.015	0.015	0.000	0.000	0.000	0.000
94	A	124	PHE	0	0.011	0.005	16.175	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	125	ALA	0	-0.003	0.008	14.725	0.015	0.015	0.000	0.000	0.000	0.000
96	A	126	ILE	0	-0.010	-0.006	9.427	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	127	CYS	0	0.022	0.004	10.650	0.042	0.042	0.000	0.000	0.000	0.000
98	A	128	GLN	0	0.103	0.069	7.090	-0.269	-0.269	0.000	0.000	0.000	0.000
99	A	129	ASN	0	-0.029	-0.024	10.281	0.018	0.018	0.000	0.000	0.000	0.000
100	A	130	GLY	0	-0.001	0.009	13.539	0.027	0.027	0.000	0.000	0.000	0.000
101	A	131	LYS	1	0.948	0.987	10.363	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	132	THR	0	0.030	-0.020	12.982	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	133	ASP	-1	-0.921	-0.939	12.210	0.098	0.098	0.000	0.000	0.000	0.000
104	A	134	GLY	0	0.000	-0.006	8.129	0.013	0.013	0.000	0.000	0.000	0.000
105	A	135	GLY	0	-0.020	0.004	7.537	-0.131	-0.131	0.000	0.000	0.000	0.000
106	A	136	ARG	1	0.816	0.878	7.267	0.137	0.137	0.000	0.000	0.000	0.000
107	A	137	VAL	0	0.014	0.017	10.849	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	138	LEU	0	-0.001	0.000	13.624	0.021	0.021	0.000	0.000	0.000	0.000
109	A	139	SER	0	-0.035	-0.011	15.870	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	140	ILE	0	0.008	-0.006	19.570	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	141	SER	0	0.082	0.055	22.560	0.001	0.001	0.000	0.000	0.000	0.000
112	A	142	GLN	0	0.051	0.011	25.665	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	143	ALA	0	-0.025	-0.006	28.377	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	144	GLY	0	-0.007	-0.004	26.301	0.001	0.001	0.000	0.000	0.000	0.000
115	A	145	ARG	1	0.823	0.904	23.728	0.018	0.018	0.000	0.000	0.000	0.000
116	A	146	ILE	0	0.032	0.034	17.869	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	147	GLN	0	-0.019	-0.027	17.613	0.036	0.036	0.000	0.000	0.000	0.000
118	A	148	LEU	0	0.001	0.007	9.638	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	149	GLU	-1	-0.843	-0.909	14.326	0.069	0.069	0.000	0.000	0.000	0.000
120	A	150	PRO	0	0.049	0.035	12.684	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	151	SER	0	0.026	-0.006	8.933	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	152	SER	0	-0.005	0.006	10.894	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	153	LYS	1	0.900	0.967	13.890	0.008	0.008	0.000	0.000	0.000	0.000
124	A	154	ALA	0	0.033	0.023	13.119	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	155	PRO	0	-0.030	-0.022	12.874	0.010	0.010	0.000	0.000	0.000	0.000
126	A	156	GLN	0	-0.004	-0.008	15.845	0.006	0.006	0.000	0.000	0.000	0.000
127	A	157	SER	0	0.005	0.005	18.320	0.002	0.002	0.000	0.000	0.000	0.000
128	A	159	TYR	0	0.012	0.006	17.206	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:ASN)