FMO DATABASE

FMODB ID: 17JYZ

Calculation Name: 5WSX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WSX

Chain ID: A

ChEMBL ID:

UniProt ID: Q79ZR9

Base Structure: X-ray

Registration Date: 2023-06-21

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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1811304.818438
FMO2-HF: Nuclear repulsion	1742178.01676
FMO2-HF: Total energy	-69126.801678
FMO2-MP2: Total energy	-69325.370715

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:ARG)

Summations of interaction energy for fragment #1(A:-1: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.
-218.82	-206.943	25.166	-13.364	-23.676	-0.125

Interaction energy analysis for fragmet #1(A:-1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.941

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	1	MET	0	-0.028	-0.002	2.398	-1.096	3.029	0.969	-2.310	-2.783	0.014
4	A	2	THR	0	-0.020	-0.018	2.165	0.393	1.544	0.535	-0.633	-1.053	-0.001
5	A	3	THR	0	0.032	0.024	2.452	-8.952	-7.319	2.084	-1.868	-1.848	-0.018
6	A	4	ALA	0	0.021	0.024	4.242	4.826	4.943	-0.001	-0.017	-0.099	0.000
7	A	5	GLN	0	-0.017	-0.035	6.074	0.702	0.702	0.000	0.000	0.000	0.000
8	A	6	HIS	0	-0.011	0.001	9.496	2.946	2.946	0.000	0.000	0.000	0.000
9	A	7	PRO	0	0.022	0.007	12.584	0.127	0.127	0.000	0.000	0.000	0.000
10	A	8	THR	0	0.033	0.010	16.160	-0.689	-0.689	0.000	0.000	0.000	0.000
11	A	9	ASP	-1	-0.802	-0.866	17.239	-16.042	-16.042	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.831	-0.936	19.256	-12.685	-12.685	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.905	-0.941	22.998	-11.732	-11.732	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.061	-0.030	17.491	0.228	0.228	0.000	0.000	0.000	0.000
15	A	13	LEU	0	-0.013	-0.016	21.538	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.022	0.011	22.686	0.329	0.329	0.000	0.000	0.000	0.000
17	A	15	ARG	1	0.889	0.942	22.944	13.666	13.666	0.000	0.000	0.000	0.000
18	A	16	VAL	0	-0.019	-0.010	20.771	0.211	0.211	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.008	-0.013	24.159	0.367	0.367	0.000	0.000	0.000	0.000
20	A	18	VAL	0	-0.037	0.000	27.110	0.477	0.477	0.000	0.000	0.000	0.000
21	A	19	PRO	0	-0.033	-0.016	28.174	0.398	0.398	0.000	0.000	0.000	0.000
22	A	20	TYR	0	-0.020	0.011	25.535	0.290	0.290	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.992	0.977	31.557	8.801	8.801	0.000	0.000	0.000	0.000
24	A	22	ASP	-1	-0.823	-0.910	33.615	-9.020	-9.020	0.000	0.000	0.000	0.000
25	A	23	HIS	0	0.030	0.011	34.119	-0.193	-0.193	0.000	0.000	0.000	0.000
26	A	24	CYS	0	-0.172	-0.056	32.180	0.158	0.158	0.000	0.000	0.000	0.000
27	A	25	LYS	1	0.818	0.924	29.518	9.292	9.292	0.000	0.000	0.000	0.000
28	A	26	TYR	0	-0.004	-0.018	27.821	0.135	0.135	0.000	0.000	0.000	0.000
29	A	27	LEU	0	-0.012	0.002	20.759	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	28	ARG	1	0.821	0.900	24.602	10.769	10.769	0.000	0.000	0.000	0.000
31	A	29	SER	0	0.022	0.014	21.229	0.037	0.037	0.000	0.000	0.000	0.000
32	A	30	ALA	0	0.033	0.000	17.353	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	31	VAL	0	0.015	0.033	13.058	-0.182	-0.182	0.000	0.000	0.000	0.000
34	A	32	VAL	0	-0.019	-0.009	9.917	-0.271	-0.271	0.000	0.000	0.000	0.000
35	A	33	THR	0	-0.042	-0.029	7.277	0.447	0.447	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.814	-0.920	2.427	-90.582	-86.293	6.956	-4.822	-6.423	-0.067
37	A	35	SER	0	-0.019	-0.016	4.774	-1.298	-1.065	-0.001	-0.049	-0.182	0.000
38	A	36	ASP	-1	-0.809	-0.904	2.702	-58.529	-55.773	0.664	-1.275	-2.146	-0.012
39	A	37	THR	0	-0.071	-0.053	1.931	-23.927	-23.538	7.709	-3.762	-4.335	-0.041
40	A	38	GLY	0	-0.049	-0.020	2.094	-4.333	-3.226	5.828	-2.796	-4.139	0.000
41	A	39	ARG	1	0.790	0.907	2.800	47.847	43.924	0.423	4.168	-0.668	0.000
42	A	40	ALA	0	0.071	0.047	5.809	-1.494	-1.494	0.000	0.000	0.000	0.000
43	A	41	VAL	0	0.011	-0.007	7.978	2.520	2.520	0.000	0.000	0.000	0.000
44	A	42	ALA	0	0.017	0.020	10.578	-0.192	-0.192	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.817	0.884	13.908	17.925	17.925	0.000	0.000	0.000	0.000
46	A	44	CYS	0	-0.030	-0.019	16.295	0.008	0.008	0.000	0.000	0.000	0.000
47	A	45	GLU	-1	-0.828	-0.873	19.697	-13.036	-13.036	0.000	0.000	0.000	0.000
48	A	46	PHE	0	0.000	-0.008	21.174	-0.165	-0.165	0.000	0.000	0.000	0.000
49	A	47	ALA	0	0.016	0.004	26.219	0.229	0.229	0.000	0.000	0.000	0.000
50	A	48	ILE	0	-0.005	0.009	30.018	-0.094	-0.094	0.000	0.000	0.000	0.000
51	A	49	PRO	0	-0.050	-0.029	32.717	0.176	0.176	0.000	0.000	0.000	0.000
52	A	50	GLU	-1	-0.919	-0.958	35.922	-7.409	-7.409	0.000	0.000	0.000	0.000
53	A	51	SER	0	-0.016	-0.014	36.063	-0.220	-0.220	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.031	-0.051	35.251	0.153	0.153	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.018	-0.005	38.342	0.158	0.158	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.908	-0.963	40.403	-7.321	-7.321	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.773	-0.867	38.773	-8.146	-8.146	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.041	-0.003	35.527	0.161	0.161	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.008	0.012	38.903	0.099	0.099	0.000	0.000	0.000	0.000
60	A	59	HIS	0	-0.073	-0.056	34.497	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	60	LEU	0	0.019	0.046	28.042	0.041	0.041	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.013	0.004	32.782	-0.214	-0.214	0.000	0.000	0.000	0.000
63	A	62	SER	0	0.046	-0.006	30.618	-0.207	-0.207	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.009	0.017	30.238	-0.362	-0.362	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.727	-0.886	30.377	-9.571	-9.571	0.000	0.000	0.000	0.000
66	A	65	VAL	0	-0.011	0.011	25.929	-0.406	-0.406	0.000	0.000	0.000	0.000
67	A	66	ASN	0	-0.022	-0.014	25.761	-0.416	-0.416	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.015	-0.002	25.901	-0.378	-0.378	0.000	0.000	0.000	0.000
69	A	68	CYS	0	-0.022	-0.014	24.710	-0.204	-0.204	0.000	0.000	0.000	0.000
70	A	69	TYR	0	0.025	-0.005	18.177	-0.442	-0.442	0.000	0.000	0.000	0.000
71	A	70	ASN	0	0.000	-0.001	21.061	-1.097	-1.097	0.000	0.000	0.000	0.000
72	A	71	GLN	0	0.022	0.013	21.831	-0.598	-0.598	0.000	0.000	0.000	0.000
73	A	72	MET	0	-0.012	-0.001	17.745	-0.650	-0.650	0.000	0.000	0.000	0.000
74	A	73	MET	0	-0.007	0.000	17.294	-1.195	-1.195	0.000	0.000	0.000	0.000
75	A	74	TYR	0	-0.006	-0.024	17.242	-0.770	-0.770	0.000	0.000	0.000	0.000
76	A	75	TYR	0	0.000	0.006	16.065	-0.476	-0.476	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.025	-0.006	11.071	-0.594	-0.594	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.005	0.016	13.299	-1.744	-1.744	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.007	0.009	14.065	-0.828	-0.828	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.783	0.861	13.102	19.298	19.298	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.011	-0.020	9.665	-1.540	-1.540	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.038	-0.012	10.373	-1.830	-1.830	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.788	0.882	12.313	16.654	16.654	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.862	-0.916	10.251	-20.193	-20.193	0.000	0.000	0.000	0.000
85	A	84	GLY	0	-0.020	0.000	8.602	-2.204	-2.204	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.024	-0.016	5.190	-3.984	-3.984	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.020	-0.003	6.394	-1.789	-1.789	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.011	0.014	5.538	1.462	1.462	0.000	0.000	0.000	0.000
89	A	88	GLY	0	-0.063	-0.028	6.838	3.838	3.838	0.000	0.000	0.000	0.000
90	A	89	PHE	0	-0.035	-0.045	9.429	2.918	2.918	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.799	-0.898	5.850	-36.667	-36.667	0.000	0.000	0.000	0.000
92	A	91	SER	0	-0.037	-0.016	9.335	0.731	0.731	0.000	0.000	0.000	0.000
93	A	92	TRP	0	-0.098	-0.044	12.664	2.328	2.328	0.000	0.000	0.000	0.000
94	A	93	THR	0	0.036	0.015	13.802	-0.745	-0.745	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.058	0.006	16.386	0.333	0.333	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.883	-0.939	17.685	-13.277	-13.277	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.911	-0.953	18.867	-14.126	-14.126	0.000	0.000	0.000	0.000
98	A	97	PHE	0	0.049	0.021	15.108	0.378	0.378	0.000	0.000	0.000	0.000
99	A	98	TRP	0	0.001	0.007	18.668	0.320	0.320	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.854	0.919	21.232	13.496	13.496	0.000	0.000	0.000	0.000
101	A	100	HIS	0	-0.037	-0.025	21.818	0.485	0.485	0.000	0.000	0.000	0.000
102	A	101	GLN	0	0.012	0.005	17.582	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.040	-0.008	19.382	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	103	PRO	0	-0.015	-0.017	21.214	0.114	0.114	0.000	0.000	0.000	0.000
105	A	104	ASP	-1	-0.922	-0.938	22.958	-11.899	-11.899	0.000	0.000	0.000	0.000
106	A	105	ILE	0	-0.020	-0.008	18.179	-0.602	-0.602	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.023	-0.010	21.491	0.671	0.671	0.000	0.000	0.000	0.000
108	A	107	ILE	0	-0.011	-0.017	22.175	-0.632	-0.632	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.031	0.003	22.608	0.560	0.560	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.848	0.900	23.458	13.329	13.329	0.000	0.000	0.000	0.000
111	A	110	PHE	0	0.030	0.011	23.442	-0.523	-0.523	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.005	0.006	24.726	0.586	0.586	0.000	0.000	0.000	0.000
113	A	112	SER	0	0.007	0.034	25.020	-0.397	-0.397	0.000	0.000	0.000	0.000
114	A	113	ASN	0	-0.081	-0.053	25.906	0.740	0.740	0.000	0.000	0.000	0.000
115	A	114	PHE	0	0.049	0.030	28.158	-0.336	-0.336	0.000	0.000	0.000	0.000
116	A	115	ARG	1	0.767	0.848	25.746	11.819	11.819	0.000	0.000	0.000	0.000
117	A	116	ARG	1	0.879	0.932	29.059	10.721	10.721	0.000	0.000	0.000	0.000
118	A	117	PRO	0	0.013	0.021	31.386	-0.268	-0.268	0.000	0.000	0.000	0.000
119	A	118	VAL	0	0.010	0.018	28.272	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	119	ASN	0	0.038	-0.003	31.386	0.295	0.295	0.000	0.000	0.000	0.000
121	A	120	PRO	0	0.038	0.019	31.497	-0.269	-0.269	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.804	0.871	31.753	8.263	8.263	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.017	-0.014	29.823	-0.074	-0.074	0.000	0.000	0.000	0.000
124	A	123	PHE	0	-0.046	-0.020	25.907	0.118	0.118	0.000	0.000	0.000	0.000
125	A	124	SER	0	0.002	-0.021	22.079	-0.089	-0.089	0.000	0.000	0.000	0.000
126	A	125	GLY	0	-0.003	-0.026	21.091	0.396	0.396	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.841	-0.882	14.956	-19.157	-19.157	0.000	0.000	0.000	0.000
128	A	127	MET	0	-0.021	0.003	14.736	1.090	1.090	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.780	-0.847	11.099	-22.332	-22.332	0.000	0.000	0.000	0.000
130	A	129	PHE	0	0.021	-0.003	9.819	1.608	1.608	0.000	0.000	0.000	0.000
131	A	130	GLN	0	-0.017	-0.004	9.749	-2.438	-2.438	0.000	0.000	0.000	0.000
132	A	131	SER	0	-0.036	-0.050	9.942	-2.952	-2.952	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.069	0.029	9.491	1.506	1.506	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.035	-0.011	10.653	-0.857	-0.857	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.978	1.003	13.345	19.849	19.849	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.857	0.928	15.944	14.317	14.317	0.000	0.000	0.000	0.000
137	A	136	ALA	0	0.053	0.021	19.599	0.182	0.182	0.000	0.000	0.000	0.000
138	A	137	PRO	0	-0.011	-0.013	22.668	0.482	0.482	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.029	0.021	24.737	0.431	0.431	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.021	0.002	24.846	-0.355	-0.355	0.000	0.000	0.000	0.000
141	A	140	GLY	0	-0.022	0.023	25.903	0.204	0.204	0.000	0.000	0.000	0.000
142	A	141	ILE	0	0.035	0.009	23.288	0.011	0.011	0.000	0.000	0.000	0.000
143	A	142	PRO	0	-0.036	-0.015	21.443	-0.366	-0.366	0.000	0.000	0.000	0.000
144	A	143	PHE	0	0.007	-0.001	19.273	-0.378	-0.378	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.013	-0.007	12.560	-0.256	-0.256	0.000	0.000	0.000	0.000
146	A	145	HIS	0	0.002	-0.001	16.044	1.150	1.150	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.009	-0.006	13.700	-1.270	-1.270	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-0.889	-0.889	14.316	-17.973	-17.973	0.000	0.000	0.000	0.000
149	A	148	THR	0	-0.006	-0.005	14.137	-1.463	-1.463	0.000	0.000	0.000	0.000
150	A	149	ALA	0	0.032	0.017	15.444	1.219	1.219	0.000	0.000	0.000	0.000
151	A	150	TYR	0	-0.011	-0.041	16.353	-0.628	-0.628	0.000	0.000	0.000	0.000
152	A	151	ARG	1	0.703	0.793	15.330	19.172	19.172	0.000	0.000	0.000	0.000
153	A	152	TYR	0	0.059	0.020	20.981	-0.533	-0.533	0.000	0.000	0.000	0.000
154	A	153	TRP	0	-0.068	-0.041	19.024	0.075	0.075	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.675	-0.832	25.678	-10.302	-10.302	0.000	0.000	0.000	0.000
156	A	155	ALA	0	-0.065	-0.037	28.010	-0.271	-0.271	0.000	0.000	0.000	0.000
157	A	156	ASP	-1	-0.890	-0.934	29.597	-9.066	-9.066	0.000	0.000	0.000	0.000
158	A	157	SER	0	-0.079	-0.047	29.646	0.158	0.158	0.000	0.000	0.000	0.000
159	A	158	GLY	0	0.057	0.051	30.132	-0.068	-0.068	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.872	0.906	22.089	12.670	12.670	0.000	0.000	0.000	0.000
161	A	160	CYS	0	-0.014	0.013	26.015	0.500	0.500	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.804	-0.870	22.470	-13.232	-13.232	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.018	0.015	22.135	0.765	0.765	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.819	-0.883	20.190	-14.876	-14.876	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.002	-0.008	19.739	0.845	0.845	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.040	0.008	18.880	-0.878	-0.878	0.000	0.000	0.000	0.000
167	A	166	LEU	0	0.022	0.006	16.310	0.859	0.859	0.000	0.000	0.000	0.000
168	A	167	ALA	0	-0.014	-0.010	18.265	-0.636	-0.636	0.000	0.000	0.000	0.000
169	A	168	PHE	0	0.016	0.005	14.252	0.193	0.193	0.000	0.000	0.000	0.000
170	A	169	VAL	0	0.002	-0.002	18.730	-0.256	-0.256	0.000	0.000	0.000	0.000

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