FMO DATABASE

FMODB ID: 434GN

Calculation Name: 4XHW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XHW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UNS1

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	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	92
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-655355.652277
FMO2-HF: Nuclear repulsion	618807.046945
FMO2-HF: Total energy	-36548.605332
FMO2-MP2: Total energy	-36654.945223

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:12:ASN)

Summations of interaction energy for fragment #1(A:12: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.
-32.731	-26.905	10.716	-7.026	-9.518	-0.049

Interaction energy analysis for fragmet #1(A:12:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / 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	14	SER	0	0.007	-0.001	3.205	-5.705	-2.936	0.072	-1.292	-1.549	0.007
4	A	15	LEU	0	0.027	0.015	2.721	-4.791	-3.230	0.373	-0.647	-1.287	0.001
5	A	16	HIS	0	0.022	0.024	4.375	-0.574	-0.258	-0.001	-0.066	-0.250	0.000
6	A	17	GLN	0	-0.076	-0.041	6.495	0.829	0.829	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.906	-0.943	8.018	2.484	2.484	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.016	0.019	9.102	-0.221	-0.221	0.000	0.000	0.000	0.000
9	A	20	PHE	0	0.012	0.012	6.896	-0.268	-0.268	0.000	0.000	0.000	0.000
10	A	21	SER	0	-0.004	-0.038	7.787	-0.324	-0.324	0.000	0.000	0.000	0.000
11	A	22	ILE	0	-0.006	0.011	8.776	-0.473	-0.473	0.000	0.000	0.000	0.000
12	A	23	PRO	0	0.048	0.029	8.747	-0.259	-0.259	0.000	0.000	0.000	0.000
13	A	24	LEU	0	-0.016	-0.005	3.475	-0.812	-0.446	0.018	-0.108	-0.277	-0.001
14	A	25	LEU	0	0.019	0.010	7.093	-0.528	-0.528	0.000	0.000	0.000	0.000
15	A	26	TRP	0	0.007	0.008	9.803	0.017	0.017	0.000	0.000	0.000	0.000
16	A	27	LEU	0	0.018	0.014	6.464	0.063	0.063	0.000	0.000	0.000	0.000
17	A	28	GLN	0	-0.052	-0.041	7.693	0.446	0.446	0.000	0.000	0.000	0.000
18	A	29	ASN	0	-0.038	-0.031	9.509	0.315	0.315	0.000	0.000	0.000	0.000
19	A	30	CYS	0	-0.034	-0.015	12.902	0.209	0.209	0.000	0.000	0.000	0.000
20	A	31	LEU	0	-0.054	-0.026	8.720	0.145	0.145	0.000	0.000	0.000	0.000
21	A	32	ILE	0	-0.011	-0.008	11.991	0.109	0.109	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.849	0.895	14.602	0.938	0.938	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.007	0.002	15.841	0.110	0.110	0.000	0.000	0.000	0.000
24	A	35	ALA	0	-0.057	-0.031	15.854	0.074	0.074	0.000	0.000	0.000	0.000
25	A	36	ASP	-1	-0.775	-0.880	17.890	-0.984	-0.984	0.000	0.000	0.000	0.000
26	A	37	ASP	-1	-0.812	-0.882	20.585	-0.659	-0.659	0.000	0.000	0.000	0.000
27	A	38	ARG	1	0.703	0.841	18.108	0.843	0.843	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.862	-0.924	20.130	-0.899	-0.899	0.000	0.000	0.000	0.000
29	A	40	GLU	-1	-0.886	-0.927	23.970	-0.459	-0.459	0.000	0.000	0.000	0.000
30	A	41	ASP	-1	-0.930	-0.970	26.838	-0.420	-0.420	0.000	0.000	0.000	0.000
31	A	42	GLY	0	0.011	0.017	26.126	0.019	0.019	0.000	0.000	0.000	0.000
32	A	43	CYS	0	-0.092	-0.059	25.168	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	44	SER	0	-0.033	-0.019	24.129	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	45	GLN	0	-0.004	0.012	24.371	0.029	0.029	0.000	0.000	0.000	0.000
35	A	46	ALA	0	-0.035	-0.014	20.695	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	47	VAL	0	0.028	0.013	18.003	0.049	0.049	0.000	0.000	0.000	0.000
37	A	48	PRO	0	-0.028	-0.017	18.389	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	49	LEU	0	0.015	0.002	12.132	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	50	VAL	0	-0.021	-0.012	16.237	0.085	0.085	0.000	0.000	0.000	0.000
40	A	51	PRO	0	0.002	0.016	15.532	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.023	-0.024	17.164	0.043	0.043	0.000	0.000	0.000	0.000
42	A	53	THR	0	0.007	0.001	16.590	0.014	0.014	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.857	-0.928	17.474	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	55	GLU	-1	-0.854	-0.935	12.811	-0.235	-0.235	0.000	0.000	0.000	0.000
45	A	56	ASN	0	-0.030	-0.025	12.834	0.027	0.027	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.970	-0.989	13.598	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	58	GLU	-1	-0.906	-0.957	14.177	0.460	0.460	0.000	0.000	0.000	0.000
48	A	59	ALA	0	-0.012	-0.016	9.529	0.126	0.126	0.000	0.000	0.000	0.000
49	A	60	MET	0	-0.088	-0.034	10.817	0.004	0.004	0.000	0.000	0.000	0.000
50	A	61	GLU	-1	-0.912	-0.944	12.859	0.117	0.117	0.000	0.000	0.000	0.000
51	A	62	ASN	0	0.012	0.029	9.829	0.397	0.397	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.751	-0.851	10.466	0.876	0.876	0.000	0.000	0.000	0.000
53	A	64	GLN	0	-0.028	-0.021	5.381	2.219	2.219	0.000	0.000	0.000	0.000
54	A	65	PHE	0	0.048	0.016	5.988	0.238	0.238	0.000	0.000	0.000	0.000
55	A	66	GLN	0	0.030	0.002	7.167	-0.550	-0.550	0.000	0.000	0.000	0.000
56	A	67	GLN	0	-0.010	-0.002	7.172	-0.502	-0.502	0.000	0.000	0.000	0.000
57	A	68	LEU	0	-0.034	-0.008	2.399	-2.107	-0.725	1.374	-0.871	-1.885	-0.003
58	A	69	LEU	0	0.003	-0.004	5.364	-0.715	-0.716	-0.001	-0.002	0.004	0.000
59	A	70	ARG	1	0.760	0.827	8.857	-0.695	-0.695	0.000	0.000	0.000	0.000
60	A	71	LYS	1	0.886	0.941	5.914	-0.670	-0.670	0.000	0.000	0.000	0.000
61	A	72	LEU	0	-0.042	-0.002	5.033	-0.105	-0.105	0.000	0.000	0.000	0.000
62	A	73	GLY	0	-0.040	-0.012	8.505	0.038	0.038	0.000	0.000	0.000	0.000
63	A	74	VAL	0	-0.031	-0.021	10.527	0.108	0.108	0.000	0.000	0.000	0.000
64	A	75	ARG	1	0.816	0.896	12.921	0.437	0.437	0.000	0.000	0.000	0.000
65	A	76	PRO	0	0.064	0.029	15.631	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	77	PRO	0	-0.004	0.004	17.205	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	78	ALA	0	0.000	-0.015	20.594	0.046	0.046	0.000	0.000	0.000	0.000
68	A	79	SER	0	0.005	-0.009	22.724	0.013	0.013	0.000	0.000	0.000	0.000
69	A	80	GLY	0	0.019	0.013	24.879	0.006	0.006	0.000	0.000	0.000	0.000
70	A	81	GLN	0	-0.068	-0.030	26.890	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	82	GLU	-1	-0.812	-0.879	22.808	-0.286	-0.286	0.000	0.000	0.000	0.000
72	A	83	THR	0	0.037	0.017	22.099	0.022	0.022	0.000	0.000	0.000	0.000
73	A	84	PHE	0	0.036	0.015	18.735	0.005	0.005	0.000	0.000	0.000	0.000
74	A	85	TRP	0	0.079	0.044	12.898	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.808	0.902	16.947	0.289	0.289	0.000	0.000	0.000	0.000
76	A	87	ILE	0	0.076	0.051	13.749	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	88	PRO	0	-0.016	-0.017	15.595	0.082	0.082	0.000	0.000	0.000	0.000
78	A	89	ALA	0	0.082	0.039	18.240	-0.080	-0.080	0.000	0.000	0.000	0.000
79	A	90	LYS	1	0.919	0.962	18.219	0.402	0.402	0.000	0.000	0.000	0.000
80	A	91	LEU	0	-0.056	-0.009	13.152	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	92	SER	0	0.061	-0.002	17.054	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	93	PRO	0	0.128	0.054	16.578	-0.154	-0.154	0.000	0.000	0.000	0.000
83	A	94	THR	0	0.008	0.007	15.713	-0.162	-0.162	0.000	0.000	0.000	0.000
84	A	95	GLN	0	-0.065	-0.002	13.453	-0.135	-0.135	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.001	0.019	11.793	-0.355	-0.355	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.808	0.859	11.329	0.754	0.754	0.000	0.000	0.000	0.000
87	A	98	ARG	1	0.927	0.965	9.531	1.335	1.335	0.000	0.000	0.000	0.000
88	A	99	ALA	0	-0.009	-0.003	7.605	-0.715	-0.715	0.000	0.000	0.000	0.000
89	A	100	ALA	0	0.063	0.041	6.432	-1.591	-1.591	0.000	0.000	0.000	0.000
90	A	101	ALA	0	-0.008	0.002	7.042	-0.723	-0.723	0.000	0.000	0.000	0.000
91	A	102	SER	0	-0.101	-0.045	3.196	-0.964	-0.155	0.019	-0.334	-0.494	-0.001
92	A	103	LEU	0	0.015	0.022	1.823	-18.875	-20.251	8.862	-3.706	-3.780	-0.052

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ASN)