FMO DATABASE

FMODB ID: 9G7G2

Calculation Name: 1WV9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WV9

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKN0

Base Structure: X-ray

Registration Date: 2023-03-13

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	89
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-617289.705321
FMO2-HF: Nuclear repulsion	583257.15156
FMO2-HF: Total energy	-34032.553761
FMO2-MP2: Total energy	-34133.220497

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:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
-203.372	-200.454	14.484	-7.997	-9.406	-0.08

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.937 / q_NPA : 0.945

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	4	VAL	0	0.045	0.027	2.315	-13.985	-10.625	2.525	-2.592	-3.293	-0.022
4	A	5	ARG	1	0.883	0.937	4.800	41.584	41.743	-0.001	-0.015	-0.144	0.000
5	A	6	PRO	0	0.045	0.001	7.835	-1.777	-1.777	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.853	-0.911	9.949	-25.628	-25.628	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.900	-0.972	4.693	-56.445	-56.223	-0.001	-0.012	-0.210	0.000
8	A	9	LEU	0	-0.025	-0.009	7.110	-2.363	-2.363	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.024	-0.018	8.782	-0.193	-0.193	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.067	0.044	7.263	1.405	1.405	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.043	0.021	2.696	-2.304	-1.514	0.153	-0.295	-0.647	-0.002
12	A	13	LEU	0	-0.052	-0.041	6.667	2.659	2.659	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.957	-0.962	10.169	-20.367	-20.367	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-1.003	-0.987	6.331	-40.242	-40.242	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.033	-0.015	9.953	0.744	0.744	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.077	-0.036	5.627	0.748	0.748	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.007	0.004	8.846	2.346	2.346	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.013	0.014	9.474	-2.194	-2.194	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.019	-0.004	11.146	2.014	2.014	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.840	-0.935	12.609	-18.064	-18.064	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.057	0.022	12.101	0.853	0.853	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.826	0.950	14.989	16.782	16.782	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.044	0.044	17.832	0.176	0.176	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.027	-0.006	21.112	-0.142	-0.142	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.768	-0.843	24.358	-11.515	-11.515	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.803	0.863	22.160	11.722	11.722	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.800	0.897	19.912	13.599	13.599	0.000	0.000	0.000	0.000
28	A	29	SER	0	0.003	0.003	22.344	0.247	0.247	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.028	-0.030	19.909	0.060	0.060	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.025	-0.005	21.052	-0.283	-0.283	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.026	0.004	15.562	-0.588	-0.588	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.051	0.003	15.138	0.533	0.533	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.047	0.009	12.205	-1.000	-1.000	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.002	0.018	15.380	0.909	0.909	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.045	-0.033	14.753	-0.513	-0.513	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.913	-0.943	15.336	-15.607	-15.607	0.000	0.000	0.000	0.000
37	A	38	TRP	0	-0.106	-0.077	16.360	-0.413	-0.413	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.020	0.005	15.762	0.823	0.823	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.021	0.008	16.224	-0.689	-0.689	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.097	0.032	13.799	0.084	0.084	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.980	-0.986	16.419	-12.674	-12.674	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.961	0.967	19.481	13.261	13.261	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.020	0.017	12.987	0.083	0.083	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.071	-0.040	16.385	-0.289	-0.289	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.852	0.939	17.686	11.801	11.801	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.032	0.028	18.118	0.391	0.391	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.932	-0.960	19.165	-11.616	-11.616	0.000	0.000	0.000	0.000
48	A	49	HIS	0	-0.056	-0.042	15.154	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.019	0.001	18.897	0.443	0.443	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.000	0.024	12.920	-0.155	-0.155	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.022	0.041	13.817	0.328	0.328	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.887	0.939	13.911	17.097	17.097	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.905	0.956	11.318	23.720	23.720	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.052	0.030	5.819	0.927	0.927	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.040	-0.014	7.174	2.727	2.727	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.018	0.014	5.347	-3.514	-3.514	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.013	0.003	7.229	4.461	4.461	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.011	-0.014	9.220	-1.509	-1.509	0.000	0.000	0.000	0.000
59	A	60	CYS	0	-0.099	0.010	11.945	1.627	1.627	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.768	-0.883	14.581	-15.664	-15.664	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.933	0.966	15.962	14.218	14.218	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.113	0.037	11.705	-0.409	-0.409	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.054	-0.035	11.350	-0.437	-0.437	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.024	-0.003	12.944	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.080	-0.021	9.516	0.431	0.431	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.050	0.032	7.045	-1.901	-1.901	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.026	0.024	8.209	-0.087	-0.087	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.016	-0.005	10.527	0.096	0.096	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.011	-0.008	5.230	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.004	0.012	6.715	-0.972	-0.972	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.026	-0.025	8.613	0.372	0.372	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.000	-0.006	8.939	0.511	0.511	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.910	-0.957	5.846	-28.848	-28.848	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.045	-0.005	8.748	0.535	0.535	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.939	-0.974	12.287	-16.015	-16.015	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.009	0.008	12.031	0.850	0.850	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.142	-0.096	9.737	-0.330	-0.330	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.892	-0.935	5.986	-41.241	-41.241	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.004	-0.007	5.743	-2.066	-2.066	0.000	0.000	0.000	0.000
80	A	81	MET	0	0.037	0.041	2.294	-21.785	-23.730	11.807	-5.025	-4.837	-0.056
81	A	82	SER	0	-0.032	-0.009	3.759	6.262	6.594	0.001	-0.058	-0.275	0.000
82	A	83	LEU	0	0.029	0.022	5.888	-4.646	-4.646	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.970	-0.989	6.978	-25.409	-25.409	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.026	0.004	8.596	0.993	0.993	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.043	-0.029	11.414	1.808	1.808	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.033	-0.033	13.215	-0.832	-0.832	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.006	-0.009	15.563	0.479	0.479	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.054	0.006	12.831	0.657	0.657	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.022	-0.002	12.651	0.134	0.134	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)