FMO DATABASE

FMODB ID: 52RZZ

Calculation Name: 4WLS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WLS

Chain ID: A

ChEMBL ID:

UniProt ID: P0A9G4

Base Structure: X-ray

Registration Date: 2023-06-22

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	111
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-829388.373352
FMO2-HF: Nuclear repulsion	784586.209623
FMO2-HF: Total energy	-44802.163729
FMO2-MP2: Total energy	-44933.167309

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-8.368	0.071999999999999	9.344	-5.502	-12.283	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.046

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	3	ILE	0	0.036	0.013	2.966	-2.159	1.334	0.186	-1.944	-1.736	0.001
4	A	4	SER	0	0.031	-0.007	5.493	0.692	0.692	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.865	-0.905	2.320	-1.412	-0.921	2.264	-0.890	-1.865	-0.002
6	A	6	VAL	0	0.078	0.032	2.388	-0.138	1.311	1.575	-0.658	-2.366	-0.001
7	A	7	ALA	0	-0.060	-0.002	4.397	-0.689	-0.630	0.011	0.037	-0.107	0.000
8	A	8	LYS	1	0.830	0.886	6.214	-0.494	-0.494	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.004	0.008	2.633	-0.658	-1.130	2.903	-0.511	-1.920	-0.002
10	A	10	THR	0	-0.024	-0.021	6.492	-0.507	-0.507	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.034	8.755	-0.281	-0.281	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.007	0.007	10.463	-0.170	-0.170	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.055	0.018	11.105	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.044	-0.004	9.334	0.070	0.070	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.923	0.971	10.652	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.055	0.035	13.591	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.046	0.032	7.368	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.883	0.933	11.395	0.304	0.304	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.013	0.008	13.252	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.049	0.006	13.282	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.764	-0.844	12.558	-0.463	-0.463	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.903	-0.945	14.632	-0.121	-0.121	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.791	0.889	17.864	0.060	0.060	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.014	0.021	18.090	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.031	-0.016	16.941	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.041	-0.022	12.017	0.054	0.054	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.023	-0.038	12.010	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.001	-0.008	11.594	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.056	-0.002	7.970	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.040	0.019	7.298	0.097	0.097	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.873	0.925	8.197	0.356	0.356	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.013	0.011	7.709	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.867	-0.941	9.630	-0.380	-0.380	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.005	0.013	8.895	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.025	0.011	12.448	0.023	0.023	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.084	-0.044	7.332	0.073	0.073	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.792	0.878	8.255	0.595	0.595	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.026	-0.026	3.865	-0.857	-0.626	0.000	-0.078	-0.153	0.000
39	A	39	TYR	0	0.005	-0.008	2.859	0.683	2.043	0.122	-0.310	-1.172	0.000
40	A	40	THR	0	0.020	-0.006	3.411	-1.614	-0.585	0.041	-0.542	-0.529	-0.004
41	A	41	GLN	0	0.039	-0.004	5.316	0.470	0.664	-0.001	-0.003	-0.190	0.000
42	A	42	GLN	0	0.021	0.010	6.652	0.100	0.100	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.013	0.011	6.345	0.043	0.043	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.007	-0.002	2.417	-0.980	-0.374	2.243	-0.603	-2.245	0.000
45	A	45	ASN	0	0.011	0.020	6.728	-0.225	-0.225	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.719	-0.802	10.341	0.162	0.162	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.003	-0.004	7.809	-0.090	-0.090	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.031	-0.036	8.986	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.012	0.031	11.267	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	0.001	14.013	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.796	0.888	12.093	-0.537	-0.537	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.015	-0.026	14.699	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.043	0.027	17.153	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.882	0.925	18.373	-0.162	-0.162	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.059	-0.020	17.748	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.040	-0.020	20.543	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.022	0.019	23.223	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.017	0.022	22.644	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.028	-0.017	23.298	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.039	-0.026	19.528	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.931	-0.953	21.738	0.051	0.051	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.716	-0.833	23.607	0.090	0.090	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.068	-0.058	19.013	0.018	0.018	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.022	0.009	19.364	0.023	0.023	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.857	-0.914	20.447	0.076	0.076	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.007	-0.004	19.985	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.005	-0.009	15.350	0.015	0.015	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.037	-0.037	17.791	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.018	-0.003	20.294	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.060	-0.021	16.955	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.039	-0.037	15.168	0.032	0.032	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.774	-0.873	18.567	0.041	0.041	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.013	-0.013	22.000	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.012	0.009	23.701	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.936	0.970	17.920	-0.139	-0.139	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.024	-0.018	25.272	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.000	0.002	28.589	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.048	0.003	30.436	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.781	-0.856	30.224	0.049	0.049	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.040	0.036	25.086	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.854	0.948	27.640	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.886	0.935	29.303	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.839	0.890	25.334	-0.062	-0.062	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.041	-0.029	24.589	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.022	-0.025	26.862	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.891	-0.923	29.860	0.064	0.064	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.851	0.909	25.179	-0.078	-0.078	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.043	-0.019	26.130	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.039	0.022	28.016	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.900	-0.960	28.671	0.079	0.079	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.035	-0.023	23.959	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.882	-0.935	28.034	0.073	0.073	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.739	0.834	31.039	-0.069	-0.069	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.024	0.014	27.148	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.039	-0.019	27.052	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.810	-0.873	30.610	0.060	0.060	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.863	-0.941	33.735	0.054	0.054	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.055	-0.025	27.899	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.056	-0.031	32.359	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.012	0.020	34.778	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.015	-0.018	33.614	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.846	0.911	33.560	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.803	-0.897	35.569	0.056	0.056	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.026	-0.004	39.126	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.016	-0.008	35.084	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.036	-0.014	36.858	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.006	0.008	39.942	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.028	-0.009	41.128	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.039	-0.024	39.948	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.069	-0.035	41.545	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.083	-0.026	44.831	-0.004	-0.004	0.000	0.000	0.000	0.000

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