FMO DATABASE

FMODB ID: 49QRN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-827462.987954
FMO2-HF: Nuclear repulsion	782661.066911
FMO2-HF: Total energy	-44801.921042
FMO2-MP2: Total energy	-44932.886836

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.
-10.442	-0.688	8.933	-5.874	-12.815	-0.012

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 : 0.074 / q_NPA : 0.055

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	0.044	0.006	2.710	-3.216	0.597	0.522	-2.218	-2.118	-0.002
4	A	4	SER	0	0.022	-0.001	5.285	0.527	0.672	-0.001	-0.005	-0.139	0.000
5	A	5	ASP	-1	-0.857	-0.910	2.413	-0.557	0.182	1.323	-0.537	-1.526	-0.001
6	A	6	VAL	0	0.064	0.036	2.296	-0.050	1.031	2.335	-0.761	-2.656	0.000
7	A	7	ALA	0	-0.050	-0.002	4.385	-0.775	-0.763	0.017	0.092	-0.121	0.000
8	A	8	LYS	1	0.808	0.886	6.631	-0.870	-0.870	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.006	0.006	2.599	-0.938	-1.244	2.742	-0.524	-1.912	-0.002
10	A	10	THR	0	-0.013	-0.018	6.604	-0.523	-0.523	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.011	0.027	8.877	-0.255	-0.255	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.014	0.012	10.567	-0.174	-0.174	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.051	0.015	11.246	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.065	0.003	9.666	0.060	0.060	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.922	0.958	10.754	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.047	0.035	13.793	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.047	0.038	7.692	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.912	0.954	11.652	0.239	0.239	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.015	0.017	13.226	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.036	-0.010	13.684	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.757	-0.844	12.743	-0.474	-0.474	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.956	-0.974	14.873	-0.154	-0.154	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.845	0.922	18.083	0.042	0.042	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.013	0.019	18.121	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.042	-0.022	17.217	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.048	-0.019	12.181	0.041	0.041	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.010	-0.025	12.216	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.002	-0.009	11.627	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.064	-0.003	7.834	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.053	0.022	7.310	0.111	0.111	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.865	0.911	8.247	0.400	0.400	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.003	-0.007	7.094	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.859	-0.936	8.985	-0.332	-0.332	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.012	0.008	8.820	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.033	0.020	11.674	0.050	0.050	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.106	-0.054	7.194	0.084	0.084	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.810	0.890	8.103	0.512	0.512	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.027	-0.014	3.504	-0.931	-0.482	0.009	-0.166	-0.291	0.000
39	A	39	TYR	0	-0.010	-0.020	2.851	0.460	2.032	0.134	-0.409	-1.297	0.000
40	A	40	THR	0	0.022	-0.005	3.264	-2.437	-0.892	0.081	-0.850	-0.776	-0.007
41	A	41	GLN	0	0.034	-0.006	5.507	0.538	0.538	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.026	0.005	6.986	0.171	0.171	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.029	0.027	6.338	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.007	0.002	2.617	-0.895	-0.191	1.771	-0.496	-1.979	0.000
45	A	45	ASN	0	0.007	0.015	6.945	-0.158	-0.158	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.731	-0.829	10.340	0.069	0.069	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.003	-0.002	7.798	-0.067	-0.067	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.031	-0.028	9.048	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.001	0.019	11.353	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.004	0.004	14.082	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.828	0.894	12.155	-0.501	-0.501	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.034	-0.034	14.918	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.050	0.032	17.205	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.866	0.927	18.516	-0.149	-0.149	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.049	-0.017	17.774	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.044	-0.023	20.659	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.020	0.017	23.463	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.025	0.041	22.639	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.019	-0.020	23.313	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.015	-0.021	19.545	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.944	-0.963	21.860	0.036	0.036	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.732	-0.854	23.887	0.072	0.072	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.050	-0.050	19.211	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.016	-0.001	19.346	0.017	0.017	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.893	-0.933	20.415	0.050	0.050	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.015	-0.012	20.123	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.008	-0.007	15.434	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.002	-0.018	18.139	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.036	0.000	20.675	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.065	-0.029	17.562	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.018	-0.020	15.281	0.024	0.024	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.832	-0.903	18.917	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.018	-0.016	22.238	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.016	0.009	23.719	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.949	0.968	18.014	-0.082	-0.082	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.025	-0.028	25.374	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.003	0.005	28.544	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.055	0.005	30.544	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.779	-0.856	30.322	0.028	0.028	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.050	0.042	25.484	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.905	0.961	27.964	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.865	0.921	29.689	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.882	0.916	25.499	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.024	-0.023	25.110	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.021	-0.016	27.316	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.881	-0.923	30.246	0.046	0.046	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.845	0.919	25.223	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.051	-0.026	26.742	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.036	0.020	28.477	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.886	-0.957	29.124	0.065	0.065	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.023	-0.013	24.320	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.900	-0.955	28.378	0.060	0.060	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.731	0.837	31.252	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.031	0.016	27.611	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.043	-0.018	27.549	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.807	-0.865	30.967	0.050	0.050	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.881	-0.942	33.586	0.048	0.048	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.063	-0.033	28.222	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.056	-0.039	32.680	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.047	0.042	34.829	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.008	-0.013	33.853	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.864	0.931	33.343	-0.060	-0.060	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.862	-0.938	35.738	0.049	0.049	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.008	-0.003	39.342	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.020	-0.001	35.079	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.008	-0.005	36.819	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.001	0.004	39.994	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.040	-0.017	41.008	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.049	-0.030	40.191	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.065	-0.038	41.857	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.073	-0.014	44.946	-0.003	-0.003	0.000	0.000	0.000	0.000

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