FMO DATABASE

FMODB ID: M383Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-616582.878929
FMO2-HF: Nuclear repulsion	582549.507083
FMO2-HF: Total energy	-34033.371847
FMO2-MP2: Total energy	-34133.968734

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.
-201.941	-198.581	14.589	-8.102	-9.847	-0.081

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 : 0.921 / q_NPA : 0.946

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	0.020	0.010	2.467	-13.757	-9.612	1.528	-2.436	-3.237	-0.018
4	A	5	ARG	1	0.792	0.890	4.955	42.171	42.330	-0.001	-0.012	-0.146	0.000
5	A	6	PRO	0	0.050	0.005	7.958	-1.896	-1.896	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.819	-0.910	10.209	-26.904	-26.904	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.851	-0.930	5.207	-51.857	-51.857	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.027	-0.010	6.497	-2.762	-2.762	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.020	-0.015	8.112	-0.182	-0.182	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.042	0.030	6.853	1.413	1.413	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.036	0.018	2.343	-4.135	-2.988	0.762	-0.581	-1.328	-0.006
12	A	13	LEU	0	-0.040	-0.036	6.235	2.888	2.888	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.948	-0.957	9.708	-20.047	-20.047	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.989	-0.982	5.938	-41.280	-41.280	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.034	-0.016	9.812	0.828	0.828	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.059	-0.028	5.198	0.882	0.882	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.001	0.004	8.652	2.326	2.326	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.007	0.006	9.379	-2.196	-2.196	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.019	-0.002	10.918	2.100	2.100	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.767	-0.874	12.528	-17.997	-17.997	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.057	0.019	12.154	0.838	0.838	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.764	0.889	15.017	16.761	16.761	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.026	0.029	17.864	0.176	0.176	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.017	-0.009	21.143	-0.144	-0.144	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.777	-0.852	24.387	-11.580	-11.580	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.817	0.859	22.183	11.865	11.865	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.814	0.917	19.473	13.726	13.726	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.015	-0.010	22.378	0.290	0.290	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.005	-0.016	19.667	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.035	0.009	20.567	-0.331	-0.331	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.023	0.005	15.381	-0.570	-0.570	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.060	0.000	14.685	0.535	0.535	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.058	0.009	11.752	-1.032	-1.032	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.005	0.018	14.980	0.926	0.926	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.042	-0.033	14.304	-0.517	-0.517	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.906	-0.940	15.148	-16.019	-16.019	0.000	0.000	0.000	0.000
37	A	38	TRP	0	-0.103	-0.072	16.179	-0.450	-0.450	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.031	0.012	15.862	0.803	0.803	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.015	0.007	16.245	-0.681	-0.681	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.076	0.032	13.907	0.037	0.037	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.906	-0.965	16.442	-13.145	-13.145	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.903	0.957	19.505	13.028	13.028	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.023	0.011	13.074	0.108	0.108	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.065	-0.019	16.384	-0.294	-0.294	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.787	0.895	17.700	11.761	11.761	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.021	0.023	18.122	0.397	0.397	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.878	-0.923	19.169	-11.510	-11.510	0.000	0.000	0.000	0.000
48	A	49	HIS	0	-0.076	-0.072	15.138	0.083	0.083	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.025	0.004	18.909	0.450	0.450	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.001	0.025	13.037	-0.124	-0.124	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.033	0.020	14.285	0.279	0.279	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.850	0.920	14.169	17.024	17.024	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.876	0.939	11.348	23.743	23.743	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.053	0.032	6.129	0.989	0.989	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.045	-0.010	7.377	2.704	2.704	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.007	0.004	5.165	-3.303	-3.303	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.031	0.017	7.207	4.488	4.488	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.016	-0.024	9.252	-1.526	-1.526	0.000	0.000	0.000	0.000
59	A	60	CYS	0	-0.109	-0.011	12.001	1.899	1.899	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.740	-0.859	14.617	-15.274	-15.274	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.863	0.923	15.962	14.359	14.359	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.086	0.029	11.768	-0.404	-0.404	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.048	-0.030	11.390	-0.448	-0.448	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.036	0.000	12.979	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.092	0.004	9.387	0.685	0.685	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.036	0.024	7.425	-2.106	-2.106	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.038	0.025	8.236	-0.076	-0.076	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.005	0.001	10.546	0.091	0.091	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.004	-0.011	5.190	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.011	0.017	6.722	-0.871	-0.871	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.048	-0.047	8.621	0.439	0.439	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.011	-0.013	9.065	0.501	0.501	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.888	-0.947	5.171	-29.158	-29.045	-0.001	-0.001	-0.111	0.000
74	A	75	ALA	0	-0.049	-0.009	8.735	0.572	0.572	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.890	-0.937	12.274	-16.293	-16.293	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.012	0.017	12.004	0.899	0.899	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.129	-0.070	9.875	-0.310	-0.310	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.894	-0.940	6.265	-42.350	-42.350	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.013	-0.007	5.738	-1.975	-1.975	0.000	0.000	0.000	0.000
80	A	81	MET	0	0.051	0.047	2.318	-22.065	-24.595	12.300	-5.016	-4.754	-0.057
81	A	82	SER	0	-0.041	-0.017	3.772	6.426	6.752	0.001	-0.056	-0.271	0.000
82	A	83	LEU	0	0.040	0.026	6.086	-4.715	-4.715	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.846	-0.916	7.063	-24.751	-24.751	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.013	0.001	8.786	1.068	1.068	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.034	-0.025	11.613	1.846	1.846	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.019	-0.021	13.408	-0.839	-0.839	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.010	-0.016	15.465	0.788	0.788	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.054	0.004	12.991	0.695	0.695	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.017	0.001	12.349	0.110	0.110	0.000	0.000	0.000	0.000

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