FMO DATABASE

FMODB ID: R5Z88

Calculation Name: 4HPQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HPQ

Chain ID: B

ChEMBL ID:

UniProt ID: C5DF24

Base Structure: X-ray

Registration Date: 2023-06-20

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	121
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-931738.749839
FMO2-HF: Nuclear repulsion	882449.209689
FMO2-HF: Total energy	-49289.54015
FMO2-MP2: Total energy	-49432.765112

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(B:11:GLU)

Summations of interaction energy for fragment #1(B:11:GLU)

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.
173.595	177.814	1.411	-1.96	-3.668	0.006

Interaction energy analysis for fragmet #1(B:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.934 / q_NPA : -0.975

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	B	13	PHE	0	0.042	0.004	3.657	-2.648	-0.694	0.001	-0.852	-1.103	0.002
4	B	14	THR	0	-0.069	-0.009	5.800	-3.176	-3.176	0.000	0.000	0.000	0.000
5	B	15	VAL	0	0.094	0.044	9.020	-0.183	-0.183	0.000	0.000	0.000	0.000
6	B	16	THR	0	-0.077	-0.052	12.133	-1.200	-1.200	0.000	0.000	0.000	0.000
7	B	17	VAL	0	0.030	0.039	15.446	-0.017	-0.017	0.000	0.000	0.000	0.000
8	B	18	VAL	0	0.007	-0.007	18.657	-0.524	-0.524	0.000	0.000	0.000	0.000
9	B	19	ASP	-1	-0.790	-0.871	21.535	10.256	10.256	0.000	0.000	0.000	0.000
10	B	20	ARG	1	0.912	0.943	22.014	-12.089	-12.089	0.000	0.000	0.000	0.000
11	B	21	ASN	0	-0.012	0.001	27.211	-0.568	-0.568	0.000	0.000	0.000	0.000
12	B	22	VAL	0	-0.050	-0.001	30.332	0.046	0.046	0.000	0.000	0.000	0.000
13	B	23	LYS	1	0.891	0.942	31.855	-9.272	-9.272	0.000	0.000	0.000	0.000
14	B	24	HIS	0	0.037	0.008	31.387	-0.144	-0.144	0.000	0.000	0.000	0.000
15	B	25	GLN	0	-0.046	-0.015	32.719	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	40	VAL	0	-0.030	-0.030	27.656	-0.112	-0.112	0.000	0.000	0.000	0.000
17	B	41	GLN	0	-0.024	-0.014	26.961	0.357	0.357	0.000	0.000	0.000	0.000
18	B	42	GLY	0	0.043	0.024	25.684	-0.226	-0.226	0.000	0.000	0.000	0.000
19	B	43	VAL	0	-0.010	0.003	20.358	0.111	0.111	0.000	0.000	0.000	0.000
20	B	44	MET	0	-0.056	-0.020	20.348	-0.362	-0.362	0.000	0.000	0.000	0.000
21	B	45	PHE	0	0.014	-0.019	15.765	0.317	0.317	0.000	0.000	0.000	0.000
22	B	46	ALA	0	0.030	0.035	13.585	-0.593	-0.593	0.000	0.000	0.000	0.000
23	B	47	THR	0	-0.021	-0.014	13.894	0.608	0.608	0.000	0.000	0.000	0.000
24	B	48	ASN	0	-0.031	-0.018	13.316	1.377	1.377	0.000	0.000	0.000	0.000
25	B	49	VAL	0	0.039	0.037	9.244	-0.608	-0.608	0.000	0.000	0.000	0.000
26	B	50	LYS	1	0.944	0.966	10.735	-18.050	-18.050	0.000	0.000	0.000	0.000
27	B	51	TYR	0	-0.009	-0.002	4.479	0.920	0.994	-0.001	-0.013	-0.059	0.000
28	B	52	ILE	0	0.003	-0.010	9.296	-0.373	-0.373	0.000	0.000	0.000	0.000
29	B	53	PHE	0	-0.034	-0.013	6.375	1.860	1.860	0.000	0.000	0.000	0.000
30	B	54	GLU	-1	-0.905	-0.958	11.212	18.145	18.145	0.000	0.000	0.000	0.000
31	B	55	ASP	-1	-0.948	-0.976	14.202	18.647	18.647	0.000	0.000	0.000	0.000
32	B	56	ASP	-1	-1.035	-0.997	14.216	17.100	17.100	0.000	0.000	0.000	0.000
33	B	57	GLN	0	-0.244	-0.242	16.287	-0.281	-0.281	0.000	0.000	0.000	0.000
34	B	58	GLU	-1	-0.842	-1.036	18.036	13.514	13.514	0.000	0.000	0.000	0.000
35	B	59	LEU	0	0.213	0.372	17.684	0.493	0.493	0.000	0.000	0.000	0.000
36	B	60	LEU	0	-0.094	-0.083	20.041	-0.278	-0.278	0.000	0.000	0.000	0.000
37	B	61	PRO	0	-0.060	-0.032	23.719	-0.062	-0.062	0.000	0.000	0.000	0.000
38	B	62	GLU	-1	-0.949	-0.985	27.005	9.759	9.759	0.000	0.000	0.000	0.000
39	B	63	GLN	0	-0.118	-0.064	24.075	-0.391	-0.391	0.000	0.000	0.000	0.000
40	B	64	GLU	-1	-0.925	-0.950	26.485	9.654	9.654	0.000	0.000	0.000	0.000
41	B	65	ASP	-1	-0.903	-0.958	21.527	13.032	13.032	0.000	0.000	0.000	0.000
42	B	66	PRO	0	-0.044	-0.010	24.230	-0.348	-0.348	0.000	0.000	0.000	0.000
43	B	67	ALA	0	-0.050	-0.040	26.549	0.092	0.092	0.000	0.000	0.000	0.000
44	B	68	ILE	0	0.072	0.042	21.064	0.060	0.060	0.000	0.000	0.000	0.000
45	B	69	GLU	-1	-1.012	-1.000	24.079	10.376	10.376	0.000	0.000	0.000	0.000
46	B	70	ASN	0	-0.045	0.001	21.869	-0.334	-0.334	0.000	0.000	0.000	0.000
47	B	71	VAL	0	0.062	0.047	18.282	0.334	0.334	0.000	0.000	0.000	0.000
48	B	72	VAL	0	-0.050	-0.035	14.985	-0.371	-0.371	0.000	0.000	0.000	0.000
49	B	73	ILE	0	0.025	0.017	14.659	0.592	0.592	0.000	0.000	0.000	0.000
50	B	74	ILE	0	-0.011	-0.013	10.234	-0.209	-0.209	0.000	0.000	0.000	0.000
51	B	75	GLU	-1	-0.875	-0.926	11.668	17.530	17.530	0.000	0.000	0.000	0.000
52	B	76	ALA	0	-0.036	-0.033	7.628	0.734	0.734	0.000	0.000	0.000	0.000
53	B	77	ASP	-1	-0.909	-0.946	9.354	24.094	24.094	0.000	0.000	0.000	0.000
54	B	78	GLU	-1	-0.843	-0.921	8.617	25.833	25.833	0.000	0.000	0.000	0.000
55	B	79	SER	0	-0.111	-0.069	7.447	3.373	3.373	0.000	0.000	0.000	0.000
56	B	80	LEU	0	-0.016	-0.014	2.453	0.127	1.597	1.217	-0.845	-1.842	0.003
57	B	81	ARG	1	0.900	0.959	6.329	-27.207	-27.207	0.000	0.000	0.000	0.000
58	B	82	VAL	0	-0.039	-0.023	7.563	-1.574	-1.574	0.000	0.000	0.000	0.000
59	B	83	THR	0	0.007	-0.001	10.082	-1.062	-1.062	0.000	0.000	0.000	0.000
60	B	84	GLN	0	-0.031	-0.012	13.490	-1.981	-1.981	0.000	0.000	0.000	0.000
61	B	85	VAL	0	-0.024	-0.004	13.641	1.242	1.242	0.000	0.000	0.000	0.000
62	B	86	GLU	-1	-0.881	-0.940	15.943	12.579	12.579	0.000	0.000	0.000	0.000
63	B	87	MET	0	-0.067	-0.017	18.340	0.164	0.164	0.000	0.000	0.000	0.000
64	B	88	ILE	0	0.005	0.009	20.640	-0.632	-0.632	0.000	0.000	0.000	0.000
65	B	89	SER	0	-0.010	-0.069	23.259	-0.146	-0.146	0.000	0.000	0.000	0.000
66	B	90	ASP	-1	-0.923	-0.949	25.893	9.742	9.742	0.000	0.000	0.000	0.000
67	B	91	GLN	0	-0.160	-0.088	28.090	-0.537	-0.537	0.000	0.000	0.000	0.000
68	B	92	PHE	0	0.004	-0.006	24.288	-0.105	-0.105	0.000	0.000	0.000	0.000
69	B	93	LYS	1	0.987	1.010	25.239	-9.915	-9.915	0.000	0.000	0.000	0.000
70	B	94	GLN	0	0.061	0.015	19.526	0.312	0.312	0.000	0.000	0.000	0.000
71	B	95	VAL	0	-0.039	-0.022	23.509	-0.295	-0.295	0.000	0.000	0.000	0.000
72	B	96	GLY	0	-0.006	0.004	21.164	-0.023	-0.023	0.000	0.000	0.000	0.000
73	B	97	TYR	0	-0.037	-0.027	13.612	-0.126	-0.126	0.000	0.000	0.000	0.000
74	B	98	GLU	-1	-0.945	-0.957	15.913	13.994	13.994	0.000	0.000	0.000	0.000
75	B	99	VAL	0	0.032	0.025	9.733	0.322	0.322	0.000	0.000	0.000	0.000
76	B	100	ARG	1	0.895	0.938	10.770	-17.747	-17.747	0.000	0.000	0.000	0.000
77	B	101	ASP	-1	-0.925	-0.975	8.946	28.829	28.829	0.000	0.000	0.000	0.000
78	B	102	GLY	0	0.001	0.004	5.815	-0.670	-0.670	0.000	0.000	0.000	0.000
79	B	103	ASN	0	-0.020	-0.005	2.601	-4.353	-3.632	0.194	-0.250	-0.664	0.001
80	B	104	GLU	-1	-0.924	-0.951	5.912	22.134	22.134	0.000	0.000	0.000	0.000
81	B	105	VAL	0	-0.020	-0.021	8.948	-1.166	-1.166	0.000	0.000	0.000	0.000
82	B	106	CYS	0	-0.040	-0.038	11.605	-0.641	-0.641	0.000	0.000	0.000	0.000
83	B	107	ILE	0	0.000	0.020	15.284	-0.363	-0.363	0.000	0.000	0.000	0.000
84	B	108	ASP	-1	-0.867	-0.947	17.999	12.769	12.769	0.000	0.000	0.000	0.000
85	B	109	ALA	0	-0.005	-0.003	21.642	-0.289	-0.289	0.000	0.000	0.000	0.000
86	B	110	MET	0	-0.050	0.004	23.679	-0.343	-0.343	0.000	0.000	0.000	0.000
87	B	111	SER	0	0.056	-0.035	27.268	-0.032	-0.032	0.000	0.000	0.000	0.000
88	B	112	ARG	1	0.959	0.963	29.478	-8.984	-8.984	0.000	0.000	0.000	0.000
89	B	113	PHE	0	-0.068	0.001	33.023	-0.295	-0.295	0.000	0.000	0.000	0.000
90	B	114	GLU	-1	-0.889	-0.942	35.027	8.030	8.030	0.000	0.000	0.000	0.000
91	B	115	THR	0	-0.039	-0.031	37.480	-0.133	-0.133	0.000	0.000	0.000	0.000
92	B	116	PRO	0	-0.004	0.018	38.996	-0.158	-0.158	0.000	0.000	0.000	0.000
93	B	117	ARG	1	0.994	0.966	41.668	-6.340	-6.340	0.000	0.000	0.000	0.000
94	B	118	GLN	0	-0.014	-0.013	39.953	-0.136	-0.136	0.000	0.000	0.000	0.000
95	B	119	LEU	0	0.015	0.024	40.098	-0.025	-0.025	0.000	0.000	0.000	0.000
96	B	120	GLY	0	0.026	0.011	43.824	-0.097	-0.097	0.000	0.000	0.000	0.000
97	B	121	ASN	0	-0.019	-0.014	45.763	-0.204	-0.204	0.000	0.000	0.000	0.000
98	B	122	LEU	0	-0.039	-0.009	41.403	-0.018	-0.018	0.000	0.000	0.000	0.000
99	B	123	PRO	0	0.057	0.036	44.414	-0.091	-0.091	0.000	0.000	0.000	0.000
100	B	124	LEU	0	0.105	0.038	45.613	0.134	0.134	0.000	0.000	0.000	0.000
101	B	125	GLU	-1	-0.943	-0.959	44.327	6.755	6.755	0.000	0.000	0.000	0.000
102	B	126	LYS	1	0.969	0.977	36.938	-7.683	-7.683	0.000	0.000	0.000	0.000
103	B	127	LEU	0	-0.013	-0.008	41.453	0.173	0.173	0.000	0.000	0.000	0.000
104	B	128	VAL	0	-0.011	-0.018	42.424	0.101	0.101	0.000	0.000	0.000	0.000
105	B	129	GLN	0	-0.013	-0.005	38.459	-0.099	-0.099	0.000	0.000	0.000	0.000
106	B	130	LEU	0	-0.003	-0.009	36.753	0.165	0.165	0.000	0.000	0.000	0.000
107	B	131	TYR	0	0.001	0.017	38.145	0.107	0.107	0.000	0.000	0.000	0.000
108	B	132	LYS	1	0.928	0.959	39.131	-6.957	-6.957	0.000	0.000	0.000	0.000
109	B	133	LEU	0	0.051	0.036	32.035	0.075	0.075	0.000	0.000	0.000	0.000
110	B	134	GLN	0	0.011	-0.002	34.726	0.419	0.419	0.000	0.000	0.000	0.000
111	B	135	ASN	0	-0.004	-0.008	35.766	0.108	0.108	0.000	0.000	0.000	0.000
112	B	136	ASP	-1	-0.891	-0.932	33.607	8.376	8.376	0.000	0.000	0.000	0.000
113	B	137	GLN	0	-0.014	-0.034	30.802	0.147	0.147	0.000	0.000	0.000	0.000
114	B	138	LEU	0	0.018	0.010	31.883	0.172	0.172	0.000	0.000	0.000	0.000
115	B	139	HIS	0	-0.068	-0.031	33.821	-0.015	-0.015	0.000	0.000	0.000	0.000
116	B	140	SER	0	-0.041	-0.023	29.011	0.123	0.123	0.000	0.000	0.000	0.000
117	B	141	LEU	0	0.038	0.008	28.724	0.170	0.170	0.000	0.000	0.000	0.000
118	B	142	PHE	0	-0.068	-0.025	30.985	0.039	0.039	0.000	0.000	0.000	0.000
119	B	143	ASN	0	0.008	-0.014	30.654	-0.237	-0.237	0.000	0.000	0.000	0.000
120	B	144	THR	0	-0.085	-0.020	27.260	0.121	0.121	0.000	0.000	0.000	0.000
121	B	145	LEU	0	-0.037	-0.004	29.166	0.053	0.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:GLU)