FMO DATABASE

FMODB ID: K9K73

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

Total energy (hartree)

FMO2-HF: Electronic energy	-827457.195244
FMO2-HF: Nuclear repulsion	782655.865566
FMO2-HF: Total energy	-44801.329678
FMO2-MP2: Total energy	-44932.303525

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.
-13.984	-4.496	9.76	-5.9	-13.346	-0.018

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 : 0.035 / q_NPA : 0.024

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	0.031	-0.003	2.706	-3.084	-0.437	0.539	-1.518	-1.668	-0.006
4	A	4	SER	0	-0.001	-0.015	5.281	0.350	0.498	-0.001	-0.005	-0.142	0.000
5	A	5	ASP	-1	-0.894	-0.933	2.484	-3.044	-1.550	1.641	-1.028	-2.106	-0.005
6	A	6	VAL	0	0.033	0.015	2.227	0.033	0.946	2.549	-0.775	-2.687	0.000
7	A	7	ALA	0	-0.034	-0.006	4.415	-0.768	-0.728	0.015	0.075	-0.130	0.000
8	A	8	LYS	1	0.899	0.948	7.013	-0.291	-0.291	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.006	0.005	2.697	-0.953	-1.370	3.033	-0.599	-2.017	-0.001
10	A	10	THR	0	-0.018	-0.011	6.638	-0.437	-0.437	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.015	0.030	8.919	-0.209	-0.209	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.010	0.014	10.610	-0.127	-0.127	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.045	0.015	11.231	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.051	-0.004	9.770	0.039	0.039	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.924	0.952	10.744	-0.126	-0.126	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.049	0.035	13.784	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.044	0.040	7.711	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.909	0.952	11.155	-0.103	-0.103	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.000	0.015	13.222	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.037	-0.011	13.505	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.818	-0.905	12.421	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.961	-0.977	14.870	0.053	0.053	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.871	0.935	18.080	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.000	0.013	18.091	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.043	-0.027	17.183	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.055	-0.018	12.355	0.019	0.019	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.008	-0.026	12.293	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.002	-0.006	11.602	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.070	-0.003	7.688	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.061	0.026	7.193	0.090	0.090	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.905	0.935	7.902	-0.145	-0.145	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.002	-0.012	7.662	0.063	0.063	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.865	-0.940	9.359	0.167	0.167	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.001	0.022	9.855	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.033	0.019	12.228	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.100	-0.053	7.736	-0.123	-0.123	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.844	0.928	7.950	0.088	0.088	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.034	-0.011	3.103	-0.585	-0.084	0.026	-0.178	-0.348	0.000
39	A	39	TYR	0	0.003	-0.016	2.688	-0.512	1.263	0.216	-0.505	-1.486	-0.001
40	A	40	THR	0	0.013	-0.002	3.265	-3.090	-1.444	0.101	-0.895	-0.852	-0.007
41	A	41	GLN	0	0.027	-0.005	5.500	0.510	0.510	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.048	0.025	7.305	0.187	0.187	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.025	0.020	6.290	-0.076	-0.076	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.021	-0.007	2.918	-1.059	-0.318	1.641	-0.472	-1.910	0.002
45	A	45	ASN	0	0.015	0.004	7.012	-0.153	-0.153	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.752	-0.853	10.590	0.099	0.099	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.008	-0.003	7.891	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.021	-0.009	9.013	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.013	0.011	11.410	-0.068	-0.068	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.011	0.001	14.170	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.825	0.895	12.410	-0.299	-0.299	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.041	-0.038	15.004	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.053	0.033	17.256	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.874	0.924	18.643	-0.121	-0.121	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.047	-0.012	17.768	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.040	-0.018	20.708	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.018	0.015	23.513	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.020	0.046	22.651	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.011	0.020	23.380	0.015	0.015	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.012	-0.046	19.268	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.960	-0.958	21.939	0.052	0.052	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.765	-0.891	23.967	0.053	0.053	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.039	-0.039	19.290	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.023	0.001	19.425	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.907	-0.951	20.495	0.040	0.040	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.020	-0.014	20.190	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.004	-0.002	15.789	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.003	-0.022	18.215	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.052	-0.007	20.738	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.083	-0.039	17.890	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.002	-0.019	15.602	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.872	-0.924	18.886	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.014	-0.012	22.419	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.026	-0.005	23.699	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.951	0.979	18.499	0.027	0.027	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.036	-0.034	25.646	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.011	0.019	28.824	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.061	0.005	30.821	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.827	-0.900	30.471	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.032	0.032	25.784	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.918	0.961	28.139	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.896	0.941	29.951	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.962	0.975	25.620	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.019	-0.015	25.638	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.027	-0.020	27.543	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.935	-0.953	30.434	0.021	0.021	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.908	0.962	25.274	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.049	-0.024	27.141	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.032	0.017	28.679	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.887	-0.955	29.148	0.035	0.035	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.022	-0.009	24.401	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.969	-0.995	28.543	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.798	0.866	31.411	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.037	0.016	27.640	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.045	-0.016	27.824	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.795	-0.853	31.083	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.889	-0.942	33.564	0.016	0.016	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.054	-0.033	28.324	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.064	-0.043	32.614	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.057	0.050	34.905	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	MET	0	0.002	-0.010	33.612	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.914	0.953	33.153	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.911	-0.953	35.777	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.027	-0.018	39.385	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.023	-0.004	35.020	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.014	-0.012	36.934	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.016	-0.007	40.000	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.050	-0.020	40.844	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.056	-0.038	40.181	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.053	-0.021	42.041	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.039	0.004	44.928	-0.001	-0.001	0.000	0.000	0.000	0.000

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