FMO DATABASE

FMODB ID: 22M5R

Calculation Name: 3HQX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HQX

Chain ID: A

ChEMBL ID:

UniProt ID: Q6FF51

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptHSide
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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-792720.349302
FMO2-HF: Nuclear repulsion	751087.426371
FMO2-HF: Total energy	-41632.922931
FMO2-MP2: Total energy	-41753.520804

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-17.225	-10.345	3.454	-4.942	-5.391	0.02

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.000

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	5	GLN	0	-0.078	-0.042	2.198	-9.305	-3.859	2.601	-3.880	-4.166	0.032
4	A	6	PHE	0	-0.015	-0.015	2.486	-6.791	-5.439	0.854	-1.060	-1.147	-0.012
5	A	7	ASP	-1	-0.834	-0.904	4.991	1.640	1.722	-0.001	-0.002	-0.078	0.000
6	A	8	HIS	0	-0.028	-0.020	6.953	-0.215	-0.215	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.007	0.019	8.868	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.041	-0.013	11.464	0.162	0.162	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.022	0.002	12.569	-0.093	-0.093	0.000	0.000	0.000	0.000
10	A	12	ILE	0	-0.043	-0.013	15.243	0.084	0.084	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.985	0.972	18.495	0.154	0.154	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.873	0.935	20.316	0.251	0.251	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.045	0.036	20.541	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.061	-0.022	20.303	0.069	0.069	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.012	0.001	21.847	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	18	TYR	0	0.018	0.008	22.566	0.032	0.032	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.041	0.001	23.633	0.003	0.003	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.005	0.005	27.856	0.005	0.005	0.000	0.000	0.000	0.000
19	A	21	GLY	0	-0.019	-0.014	26.066	0.012	0.012	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.035	0.028	24.295	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	23	CYS	0	-0.001	0.024	20.293	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	24	ILE	0	-0.048	-0.013	19.884	0.035	0.035	0.000	0.000	0.000	0.000
23	A	25	SER	0	0.024	0.019	16.667	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	26	HIS	0	-0.021	-0.018	15.421	0.102	0.102	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.004	0.010	15.392	-0.076	-0.076	0.000	0.000	0.000	0.000
26	A	28	VAL	0	0.008	0.002	9.952	0.086	0.086	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.007	-0.007	13.391	0.001	0.001	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.051	0.014	7.518	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.906	-0.955	12.542	-0.210	-0.210	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.859	-0.900	14.198	-0.567	-0.567	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.042	-0.019	16.183	0.044	0.044	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.081	-0.055	13.777	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.888	0.919	14.696	0.412	0.412	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.870	0.948	8.640	1.388	1.388	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.020	-0.004	13.037	0.113	0.113	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.004	0.008	9.424	-0.155	-0.155	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.020	-0.021	12.539	0.173	0.173	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.002	0.021	14.051	-0.079	-0.079	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.018	-0.020	16.706	0.046	0.046	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.032	-0.017	19.071	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.017	0.014	21.725	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.016	0.006	23.339	0.004	0.004	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.933	-0.965	25.963	-0.134	-0.134	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.064	-0.044	29.022	0.014	0.014	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.012	0.001	26.156	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.032	0.000	22.960	0.013	0.013	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.023	-0.020	24.543	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.016	-0.010	21.106	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.920	-0.968	24.226	-0.211	-0.211	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.017	-0.016	21.396	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	53	HIS	0	-0.047	-0.013	23.895	0.033	0.033	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.012	-0.004	20.362	0.020	0.020	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.005	-0.006	19.878	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.886	-0.935	16.981	-0.530	-0.530	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.814	0.902	8.577	1.218	1.218	0.000	0.000	0.000	0.000
56	A	58	MET	0	0.006	0.020	13.165	-0.156	-0.156	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.860	-0.914	5.431	-2.932	-2.932	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.007	-0.001	10.144	-0.101	-0.101	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.003	-0.008	5.751	-0.143	-0.143	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.024	-0.017	8.415	0.123	0.123	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.085	0.050	11.517	0.029	0.029	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.792	-0.885	14.398	-0.253	-0.253	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.055	-0.006	16.359	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.880	0.928	18.867	0.228	0.228	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.041	0.004	18.629	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.909	0.964	21.948	0.207	0.207	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.024	-0.003	19.760	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.007	-0.001	23.926	0.022	0.022	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.956	-0.980	26.573	-0.166	-0.166	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.052	-0.013	26.314	0.022	0.022	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.010	-0.014	28.579	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-1.012	-0.997	28.494	-0.116	-0.116	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.053	-0.027	24.429	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.921	-0.949	21.021	-0.236	-0.236	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.066	-0.033	19.123	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.008	0.007	14.720	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.852	0.885	14.218	0.233	0.233	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.005	0.006	9.662	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.016	-0.003	7.325	0.171	0.171	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.024	0.006	8.400	0.110	0.110	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.016	-0.008	9.762	-0.199	-0.199	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.010	0.010	12.193	0.106	0.106	0.000	0.000	0.000	0.000
83	A	85	TYR	0	0.003	-0.004	15.425	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.013	0.011	17.619	0.041	0.041	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.022	0.014	20.478	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.051	0.021	23.168	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	89	ASN	0	-0.101	-0.062	24.518	0.014	0.014	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.037	0.027	25.069	0.017	0.017	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.035	0.021	24.927	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.032	0.011	18.905	0.003	0.003	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.898	0.964	23.731	0.211	0.211	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.002	0.006	17.854	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.852	-0.925	22.328	-0.202	-0.202	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.002	-0.035	19.679	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.887	-0.939	21.720	-0.193	-0.193	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.959	-0.982	19.469	-0.186	-0.186	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.044	-0.021	16.491	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.031	0.006	14.873	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.887	-0.941	11.445	-0.702	-0.702	0.000	0.000	0.000	0.000
100	A	102	TYR	0	-0.012	-0.029	10.920	-0.091	-0.091	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.023	0.008	7.263	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.053	-0.024	10.432	0.083	0.083	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.021	-0.014	7.244	0.178	0.178	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.043	0.017	12.665	0.115	0.115	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.945	-0.977	13.394	-0.650	-0.650	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)