FMO DATABASE

FMODB ID: 72K1K

Calculation Name: 5WFB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WFB

Chain ID: A

ChEMBL ID:

UniProt ID: Q96N21

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1105551.855063
FMO2-HF: Nuclear repulsion	1055762.636922
FMO2-HF: Total energy	-49789.218141
FMO2-MP2: Total energy	-49936.316447

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:ALA)

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

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.
-1.491	1.357	-0.032	-1.442	-1.375	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.027

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	4	ALA	0	-0.038	-0.001	3.510	-2.030	0.805	-0.031	-1.425	-1.379	0.001
4	A	5	PRO	0	0.033	0.012	4.393	-0.702	-0.689	-0.001	-0.017	0.004	0.000
5	A	6	PRO	0	0.018	0.012	5.230	0.098	0.098	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.063	0.026	6.164	0.196	0.196	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.913	0.956	8.649	0.838	0.838	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.766	-0.863	9.665	-0.682	-0.682	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.815	0.870	9.264	0.432	0.432	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.015	-0.001	12.000	0.059	0.059	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.037	0.012	14.274	0.031	0.031	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.037	0.010	14.859	0.041	0.041	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.001	-0.005	16.107	0.035	0.035	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.020	-0.014	18.286	0.018	0.018	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.790	0.864	18.810	0.247	0.247	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.008	0.012	19.518	0.014	0.014	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.001	0.000	22.392	0.012	0.012	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.003	0.007	23.743	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.022	0.010	20.447	0.009	0.009	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.024	-0.003	24.787	0.011	0.011	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.912	0.959	26.915	0.076	0.076	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.012	-0.002	28.394	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.042	-0.047	25.851	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.040	-0.028	28.939	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.746	-0.844	31.330	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.798	-0.870	33.039	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.909	-0.963	36.265	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.005	0.012	37.580	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.053	-0.038	36.398	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	CYS	0	0.010	0.026	31.402	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.004	-0.011	33.221	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.064	0.024	33.180	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.047	0.018	31.134	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.007	-0.003	28.766	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.031	-0.006	27.855	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.787	-0.869	27.282	-0.107	-0.107	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.861	-0.912	26.291	-0.133	-0.133	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.010	-0.006	22.723	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.009	-0.003	22.337	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.848	0.914	22.284	0.116	0.116	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.019	0.019	18.027	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.094	-0.049	17.898	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	44	HIS	0	-0.009	-0.029	17.507	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.821	-0.843	16.581	-0.278	-0.278	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.023	-0.050	11.987	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.031	0.006	10.067	0.031	0.031	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.060	0.029	9.580	0.021	0.021	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.021	0.013	10.179	0.079	0.079	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.013	-0.008	13.701	0.071	0.071	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.017	-0.017	7.747	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.050	-0.017	11.531	0.052	0.052	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.019	0.002	13.833	0.048	0.048	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.009	-0.004	15.924	0.032	0.032	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.801	-0.857	12.013	-0.196	-0.196	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.024	-0.017	16.728	0.027	0.027	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.002	-0.011	19.450	0.018	0.018	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.029	0.012	18.602	0.013	0.013	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.003	0.018	20.335	0.013	0.013	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.940	0.993	22.171	0.072	0.072	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.014	0.017	24.745	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	HIS	0	-0.038	-0.028	24.707	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.059	-0.056	25.615	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.084	-0.040	27.929	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.005	-0.030	30.254	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.039	-0.005	33.004	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.005	0.004	34.583	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.051	0.022	31.011	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.784	0.886	29.599	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.002	0.000	30.612	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.774	0.901	30.761	0.041	0.041	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.010	0.004	25.273	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.002	0.001	27.511	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.945	0.975	29.606	0.033	0.033	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.007	0.001	25.175	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.009	-0.013	22.943	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.049	0.031	26.316	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.066	-0.061	27.707	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.006	-0.008	22.205	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	CYS	0	-0.053	-0.020	25.162	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.034	-0.008	26.888	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	HIS	1	0.874	0.948	27.128	0.077	0.077	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.032	0.024	23.079	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.014	0.004	17.751	0.013	0.013	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.078	0.008	19.497	0.007	0.007	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.034	-0.007	11.035	0.011	0.011	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.041	0.010	16.733	0.017	0.017	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.024	0.011	18.104	0.024	0.024	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.022	0.011	15.214	0.022	0.022	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.056	-0.034	13.351	0.028	0.028	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.030	0.026	16.656	0.022	0.022	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.938	0.972	20.051	0.029	0.029	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.928	0.982	11.971	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.068	-0.032	16.348	0.033	0.033	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.075	0.006	20.376	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.003	0.005	23.332	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.056	0.016	20.003	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.006	0.000	24.845	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.003	0.002	27.492	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.877	-0.924	27.386	0.018	0.018	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.005	-0.003	29.217	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.013	-0.018	30.943	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.038	-0.016	33.031	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.004	0.005	33.550	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.007	-0.011	35.155	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.024	0.011	37.763	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.011	0.015	40.281	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.013	0.005	43.166	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.801	-0.897	43.842	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.017	-0.022	45.642	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.000	0.013	47.795	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.059	-0.034	45.087	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.040	0.031	46.729	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	ASN	0	0.016	-0.009	44.037	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.007	-0.011	43.298	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.006	-0.003	37.657	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	TYR	0	0.006	-0.004	37.997	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.009	-0.003	38.651	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.943	0.977	38.800	0.018	0.018	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.011	0.003	33.417	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.918	0.959	34.752	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.004	0.000	35.980	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.000	-0.001	33.773	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.006	0.010	31.597	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.001	-0.004	32.097	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.911	-0.940	34.346	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.016	-0.014	26.782	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.011	-0.005	29.759	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.016	-0.010	30.817	0.003	0.003	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.012	0.011	29.749	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.048	-0.022	23.834	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.054	-0.046	26.212	0.003	0.003	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.047	-0.008	29.072	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:2:ALA)