FMO DATABASE

FMODB ID: LJ3R9

Calculation Name: 4HQB-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HQB

Chain ID: D

ChEMBL ID:

UniProt ID: Q9RY80

Base Structure: X-ray

Registration Date: 2023-06-19

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	109
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-863433.588688
FMO2-HF: Nuclear repulsion	820151.531674
FMO2-HF: Total energy	-43282.057014
FMO2-MP2: Total energy	-43411.236539

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(D:1:MET)

Summations of interaction energy for fragment #1(D:1:MET)

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.
-9.805	-0.598	3.374	-5.104	-7.475	-0.033

Interaction energy analysis for fragmet #1(D:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : 0.007

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	D	3	GLN	0	-0.041	-0.025	2.392	-5.595	-1.196	2.399	-2.710	-4.088	-0.012
4	D	4	ILE	0	0.015	0.012	4.454	0.276	0.361	0.000	-0.021	-0.063	0.000
5	D	5	GLU	-1	-0.942	-0.955	8.228	-0.773	-0.773	0.000	0.000	0.000	0.000
6	D	6	PHE	0	0.008	-0.014	11.046	0.073	0.073	0.000	0.000	0.000	0.000
7	D	7	ILE	0	-0.039	-0.003	14.213	0.026	0.026	0.000	0.000	0.000	0.000
8	D	8	THR	0	0.033	0.003	16.905	0.013	0.013	0.000	0.000	0.000	0.000
9	D	9	ASP	-1	-0.850	-0.933	19.098	-0.232	-0.232	0.000	0.000	0.000	0.000
10	D	10	LEU	0	-0.003	-0.012	21.943	0.021	0.021	0.000	0.000	0.000	0.000
11	D	11	GLY	0	-0.051	-0.016	21.981	0.013	0.013	0.000	0.000	0.000	0.000
12	D	12	ALA	0	-0.023	0.001	18.456	-0.014	-0.014	0.000	0.000	0.000	0.000
13	D	13	ARG	1	0.986	0.977	15.076	0.440	0.440	0.000	0.000	0.000	0.000
14	D	14	VAL	0	0.014	0.013	12.535	0.009	0.009	0.000	0.000	0.000	0.000
15	D	15	THR	0	0.012	0.007	6.901	-0.076	-0.076	0.000	0.000	0.000	0.000
16	D	16	VAL	0	-0.020	-0.002	8.350	0.105	0.105	0.000	0.000	0.000	0.000
17	D	17	ASN	0	-0.007	-0.012	3.231	-0.920	-0.232	0.056	-0.186	-0.558	0.000
18	D	18	VAL	0	-0.007	-0.003	3.752	0.454	0.763	0.000	-0.049	-0.260	0.000
19	D	19	GLU	-1	-0.819	-0.904	2.820	-3.750	-1.272	0.804	-1.539	-1.742	-0.015
20	D	20	HIS	0	-0.017	-0.033	3.186	0.204	1.428	0.116	-0.595	-0.745	-0.006
21	D	21	GLU	-1	-0.867	-0.927	4.736	-1.511	-1.487	-0.001	-0.004	-0.019	0.000
22	D	22	SER	0	-0.023	-0.004	6.663	0.190	0.190	0.000	0.000	0.000	0.000
23	D	23	ARG	1	0.887	0.937	8.353	0.033	0.033	0.000	0.000	0.000	0.000
24	D	24	LEU	0	0.032	0.023	8.479	0.015	0.015	0.000	0.000	0.000	0.000
25	D	25	LEU	0	0.006	-0.013	9.740	0.070	0.070	0.000	0.000	0.000	0.000
26	D	26	ASP	-1	-0.891	-0.934	12.393	-0.268	-0.268	0.000	0.000	0.000	0.000
27	D	27	VAL	0	0.014	0.003	8.849	0.066	0.066	0.000	0.000	0.000	0.000
28	D	28	GLN	0	-0.005	-0.015	12.205	-0.019	-0.019	0.000	0.000	0.000	0.000
29	D	29	ARG	1	0.856	0.940	14.595	0.368	0.368	0.000	0.000	0.000	0.000
30	D	30	HIS	0	-0.095	-0.038	14.655	0.084	0.084	0.000	0.000	0.000	0.000
31	D	31	TYR	0	0.014	-0.005	11.814	0.054	0.054	0.000	0.000	0.000	0.000
32	D	32	GLY	0	0.050	0.036	16.662	0.024	0.024	0.000	0.000	0.000	0.000
33	D	33	ARG	1	0.910	0.932	18.837	0.259	0.259	0.000	0.000	0.000	0.000
34	D	34	LEU	0	-0.058	-0.014	18.260	0.030	0.030	0.000	0.000	0.000	0.000
35	D	35	GLY	0	-0.017	0.006	21.672	0.014	0.014	0.000	0.000	0.000	0.000
36	D	36	TRP	0	-0.041	-0.014	14.225	-0.017	-0.017	0.000	0.000	0.000	0.000
37	D	37	THR	0	0.002	0.011	18.413	0.008	0.008	0.000	0.000	0.000	0.000
38	D	38	SER	0	-0.034	-0.023	13.107	-0.037	-0.037	0.000	0.000	0.000	0.000
39	D	39	GLY	0	0.014	0.018	15.680	0.004	0.004	0.000	0.000	0.000	0.000
40	D	40	GLU	-1	-0.943	-0.975	17.205	-0.322	-0.322	0.000	0.000	0.000	0.000
41	D	41	ILE	0	-0.068	-0.031	20.952	-0.010	-0.010	0.000	0.000	0.000	0.000
42	D	42	PRO	0	0.006	0.014	22.520	0.011	0.011	0.000	0.000	0.000	0.000
43	D	43	SER	0	0.063	0.015	24.749	0.013	0.013	0.000	0.000	0.000	0.000
44	D	44	GLY	0	-0.044	-0.013	28.232	0.001	0.001	0.000	0.000	0.000	0.000
45	D	45	GLY	0	-0.030	-0.005	28.086	0.013	0.013	0.000	0.000	0.000	0.000
46	D	46	TYR	0	0.035	-0.018	20.233	0.002	0.002	0.000	0.000	0.000	0.000
47	D	47	GLN	0	-0.026	-0.005	25.353	0.028	0.028	0.000	0.000	0.000	0.000
48	D	48	PHE	0	-0.006	-0.009	22.413	-0.018	-0.018	0.000	0.000	0.000	0.000
49	D	49	PRO	0	0.040	0.020	26.253	0.015	0.015	0.000	0.000	0.000	0.000
50	D	50	ILE	0	-0.017	-0.010	29.366	-0.001	-0.001	0.000	0.000	0.000	0.000
51	D	51	GLU	-1	-0.794	-0.885	30.742	-0.136	-0.136	0.000	0.000	0.000	0.000
52	D	52	ASN	0	0.007	-0.024	25.510	0.001	0.001	0.000	0.000	0.000	0.000
53	D	53	GLU	-1	-0.818	-0.881	28.549	-0.143	-0.143	0.000	0.000	0.000	0.000
54	D	54	ALA	0	-0.006	-0.002	30.669	-0.003	-0.003	0.000	0.000	0.000	0.000
55	D	55	ASP	-1	-0.844	-0.917	28.538	-0.150	-0.150	0.000	0.000	0.000	0.000
56	D	56	PHE	0	0.019	0.001	23.169	-0.012	-0.012	0.000	0.000	0.000	0.000
57	D	57	ASP	-1	-0.728	-0.812	21.404	-0.254	-0.254	0.000	0.000	0.000	0.000
58	D	58	TRP	0	0.009	-0.017	22.556	-0.031	-0.031	0.000	0.000	0.000	0.000
59	D	59	SER	0	-0.051	-0.066	20.965	-0.018	-0.018	0.000	0.000	0.000	0.000
60	D	60	LEU	0	-0.025	0.000	17.516	-0.040	-0.040	0.000	0.000	0.000	0.000
61	D	61	ILE	0	-0.063	-0.030	18.431	-0.046	-0.046	0.000	0.000	0.000	0.000
62	D	62	GLY	0	0.026	0.007	20.409	0.013	0.013	0.000	0.000	0.000	0.000
63	D	63	ALA	0	-0.080	-0.029	21.252	0.023	0.023	0.000	0.000	0.000	0.000
64	D	64	ARG	1	0.978	0.983	24.961	0.163	0.163	0.000	0.000	0.000	0.000
65	D	65	LYS	1	0.941	0.979	27.696	0.150	0.150	0.000	0.000	0.000	0.000
66	D	66	TRP	0	-0.035	-0.030	30.958	0.002	0.002	0.000	0.000	0.000	0.000
67	D	67	LYS	1	0.884	0.936	34.387	0.097	0.097	0.000	0.000	0.000	0.000
68	D	68	SER	0	-0.024	-0.008	37.382	0.004	0.004	0.000	0.000	0.000	0.000
69	D	69	PRO	0	0.017	-0.004	40.764	0.000	0.000	0.000	0.000	0.000	0.000
70	D	70	GLU	-1	-0.903	-0.946	43.030	-0.068	-0.068	0.000	0.000	0.000	0.000
71	D	71	GLY	0	-0.063	-0.030	42.812	0.002	0.002	0.000	0.000	0.000	0.000
72	D	72	GLU	-1	-0.955	-0.968	39.647	-0.107	-0.107	0.000	0.000	0.000	0.000
73	D	73	GLU	-1	-0.810	-0.891	35.626	-0.111	-0.111	0.000	0.000	0.000	0.000
74	D	74	LEU	0	-0.048	-0.035	34.945	-0.003	-0.003	0.000	0.000	0.000	0.000
75	D	75	VAL	0	0.013	0.013	28.694	-0.003	-0.003	0.000	0.000	0.000	0.000
76	D	76	ILE	0	-0.053	-0.016	28.916	0.002	0.002	0.000	0.000	0.000	0.000
77	D	77	HIS	0	0.067	0.022	22.556	0.010	0.010	0.000	0.000	0.000	0.000
78	D	78	ARG	1	0.885	0.926	20.210	0.337	0.337	0.000	0.000	0.000	0.000
79	D	79	GLY	0	0.019	0.013	26.264	0.009	0.009	0.000	0.000	0.000	0.000
80	D	80	HIS	0	-0.051	-0.009	28.822	0.022	0.022	0.000	0.000	0.000	0.000
81	D	81	ALA	0	0.023	0.001	30.931	-0.007	-0.007	0.000	0.000	0.000	0.000
82	D	82	TYR	0	-0.063	-0.035	28.819	0.006	0.006	0.000	0.000	0.000	0.000
83	D	83	ARG	1	1.033	1.017	33.605	0.115	0.115	0.000	0.000	0.000	0.000
84	D	84	ARG	1	0.888	0.928	35.744	0.120	0.120	0.000	0.000	0.000	0.000
85	D	101	ILE	0	-0.040	-0.008	33.654	0.003	0.003	0.000	0.000	0.000	0.000
86	D	102	LYS	1	0.951	0.974	33.781	0.126	0.126	0.000	0.000	0.000	0.000
87	D	103	TYR	0	0.039	0.026	31.249	0.009	0.009	0.000	0.000	0.000	0.000
88	D	104	SER	0	-0.036	-0.019	32.194	-0.009	-0.009	0.000	0.000	0.000	0.000
89	D	105	ARG	1	0.963	0.986	30.688	0.180	0.180	0.000	0.000	0.000	0.000
90	D	106	GLY	0	-0.013	-0.006	36.040	0.001	0.001	0.000	0.000	0.000	0.000
91	D	107	ALA	0	0.013	0.017	35.155	0.001	0.001	0.000	0.000	0.000	0.000
92	D	126	VAL	0	0.003	-0.002	31.129	0.002	0.002	0.000	0.000	0.000	0.000
93	D	127	SER	0	-0.009	-0.032	31.911	0.004	0.004	0.000	0.000	0.000	0.000
94	D	128	LEU	0	0.022	0.031	25.452	-0.007	-0.007	0.000	0.000	0.000	0.000
95	D	129	ALA	0	0.025	0.011	26.916	-0.020	-0.020	0.000	0.000	0.000	0.000
96	D	130	ILE	0	-0.047	-0.022	28.648	0.020	0.020	0.000	0.000	0.000	0.000
97	D	131	PHE	0	0.003	0.020	27.791	-0.009	-0.009	0.000	0.000	0.000	0.000
98	D	132	ARG	1	0.953	0.945	31.580	0.137	0.137	0.000	0.000	0.000	0.000
99	D	133	GLY	0	0.016	0.020	32.085	-0.007	-0.007	0.000	0.000	0.000	0.000
100	D	134	GLY	0	0.051	0.020	29.831	-0.006	-0.006	0.000	0.000	0.000	0.000
101	D	135	LYS	1	0.884	0.932	28.036	0.149	0.149	0.000	0.000	0.000	0.000
102	D	136	ARG	1	0.762	0.867	27.253	0.138	0.138	0.000	0.000	0.000	0.000
103	D	137	GLN	0	0.003	0.015	21.903	-0.021	-0.021	0.000	0.000	0.000	0.000
104	D	138	GLU	-1	-0.784	-0.894	22.362	-0.166	-0.166	0.000	0.000	0.000	0.000
105	D	139	ARG	1	0.907	0.948	16.775	0.383	0.383	0.000	0.000	0.000	0.000
106	D	140	TYR	0	-0.029	-0.031	19.225	-0.033	-0.033	0.000	0.000	0.000	0.000
107	D	141	ALA	0	0.031	0.023	21.732	-0.004	-0.004	0.000	0.000	0.000	0.000
108	D	142	VAL	0	-0.033	-0.009	22.552	-0.015	-0.015	0.000	0.000	0.000	0.000
109	D	143	PRO	0	-0.030	0.006	20.330	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:MET)