FMO DATABASE

FMODB ID: GY6R1

Calculation Name: 4WPX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WPX

Chain ID: A

ChEMBL ID:

UniProt ID: G0SAR7

Base Structure: X-ray

Registration Date: 2023-09-26

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1669110.512835
FMO2-HF: Nuclear repulsion	1598633.51794
FMO2-HF: Total energy	-70476.994895
FMO2-MP2: Total energy	-70680.814498

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-1.595	1.687	0.145	-1.074	-2.352	-0.003

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.018

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	8	GLN	0	0.023	0.009	3.023	-0.235	2.068	0.144	-0.992	-1.455	-0.003
4	A	9	TYR	0	0.019	0.014	5.384	-0.276	-0.175	-0.001	-0.003	-0.097	0.000
5	A	10	THR	0	-0.014	0.018	6.747	-0.166	-0.166	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.030	0.028	9.475	0.167	0.167	0.000	0.000	0.000	0.000
7	A	12	PRO	0	-0.028	-0.007	12.117	0.000	0.000	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.035	0.019	12.415	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	14	ARG	1	0.928	0.959	15.632	-0.241	-0.241	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.887	-0.939	17.359	0.176	0.176	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.889	-0.955	17.803	0.116	0.116	0.000	0.000	0.000	0.000
12	A	17	TYR	0	-0.039	-0.090	20.591	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	18	ASN	0	-0.030	-0.028	22.167	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.887	0.942	24.725	-0.078	-0.078	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.034	0.006	23.553	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	21	SER	0	0.005	0.003	27.321	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	22	ASP	-1	-0.849	-0.949	29.805	0.088	0.088	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.912	-0.921	31.475	0.070	0.070	0.000	0.000	0.000	0.000
19	A	24	GLN	0	0.054	0.026	27.138	0.008	0.008	0.000	0.000	0.000	0.000
20	A	25	LYS	1	0.890	0.953	26.324	-0.106	-0.106	0.000	0.000	0.000	0.000
21	A	26	THR	0	0.011	-0.007	27.749	0.010	0.010	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.948	0.995	27.777	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.073	-0.042	22.774	0.011	0.011	0.000	0.000	0.000	0.000
24	A	29	SER	0	0.005	-0.012	25.584	0.012	0.012	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.871	-0.924	27.200	0.099	0.099	0.000	0.000	0.000	0.000
26	A	31	ALA	0	-0.034	-0.018	25.404	0.000	0.000	0.000	0.000	0.000	0.000
27	A	32	PHE	0	-0.051	-0.040	23.280	0.010	0.010	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.899	-0.967	25.197	0.129	0.129	0.000	0.000	0.000	0.000
29	A	34	LEU	0	-0.084	-0.018	28.560	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	35	PHE	0	-0.061	-0.064	24.860	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.827	-0.909	25.775	0.197	0.197	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.034	-0.016	26.791	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	38	ASN	0	-0.093	-0.081	24.379	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.911	0.964	28.440	-0.117	-0.117	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.858	-0.900	25.130	0.199	0.199	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.002	0.009	25.278	0.005	0.005	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.133	-0.080	19.968	0.033	0.033	0.000	0.000	0.000	0.000
38	A	43	LEU	0	0.061	0.067	19.649	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.007	-0.016	19.064	0.046	0.046	0.000	0.000	0.000	0.000
40	A	45	TYR	0	0.015	-0.023	12.856	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	46	GLU	-1	-0.898	-0.962	16.881	0.251	0.251	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.813	-0.898	19.637	0.203	0.203	0.000	0.000	0.000	0.000
43	A	48	PHE	0	0.025	0.023	14.137	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.861	0.926	15.718	-0.288	-0.288	0.000	0.000	0.000	0.000
45	A	50	PHE	0	-0.023	-0.016	18.720	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	51	VAL	0	0.049	0.036	20.901	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	52	LEU	0	-0.031	-0.023	16.014	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.874	0.945	20.644	-0.148	-0.148	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.044	-0.009	23.040	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.066	-0.033	22.071	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	56	GLY	0	-0.025	-0.001	24.756	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	57	PHE	0	-0.041	-0.028	19.213	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	58	ASP	-1	-0.904	-0.963	20.612	0.105	0.105	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.012	0.020	14.931	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.074	0.031	13.418	0.022	0.022	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.969	0.958	13.737	-0.196	-0.196	0.000	0.000	0.000	0.000
57	A	62	GLN	0	0.045	0.029	7.798	0.284	0.284	0.000	0.000	0.000	0.000
58	A	63	GLN	0	0.085	0.046	8.827	0.187	0.187	0.000	0.000	0.000	0.000
59	A	64	THR	0	0.022	0.012	9.907	0.219	0.219	0.000	0.000	0.000	0.000
60	A	65	TYR	0	0.001	0.004	7.145	0.217	0.217	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.894	-0.948	4.416	2.995	3.167	-0.001	-0.012	-0.159	0.000
62	A	67	MET	0	0.010	-0.008	6.316	0.880	0.880	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.035	0.002	9.010	0.036	0.036	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.043	-0.024	3.938	-0.563	-0.294	0.003	-0.040	-0.232	0.000
65	A	70	ARG	1	0.910	0.948	4.330	-3.243	-2.806	0.000	-0.027	-0.409	0.000
66	A	71	HIS	0	-0.075	-0.067	6.308	-0.633	-0.633	0.000	0.000	0.000	0.000
67	A	72	GLY	0	0.032	0.043	9.634	-0.245	-0.245	0.000	0.000	0.000	0.000
68	A	73	GLN	0	-0.018	-0.016	11.213	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.926	0.973	13.820	-0.199	-0.199	0.000	0.000	0.000	0.000
70	A	75	PRO	0	0.037	0.026	15.656	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	76	ALA	0	0.028	-0.001	19.373	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	77	ASN	0	-0.023	-0.020	22.084	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	78	TRP	0	-0.021	-0.007	16.775	0.008	0.008	0.000	0.000	0.000	0.000
74	A	79	PRO	0	0.046	0.033	20.365	0.002	0.002	0.000	0.000	0.000	0.000
75	A	80	HIS	0	-0.031	-0.049	17.523	0.014	0.014	0.000	0.000	0.000	0.000
76	A	81	ASP	-1	-0.914	-0.947	16.880	0.088	0.088	0.000	0.000	0.000	0.000
77	A	82	GLN	0	0.007	0.023	16.880	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.960	-0.980	11.621	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	84	CYS	0	-0.051	-0.027	12.576	0.010	0.010	0.000	0.000	0.000	0.000
80	A	85	PRO	0	0.002	0.007	11.470	0.050	0.050	0.000	0.000	0.000	0.000
81	A	86	PRO	0	0.023	-0.021	8.446	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.010	-0.004	10.995	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	88	TYR	0	-0.006	0.003	14.201	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	89	ARG	1	0.782	0.905	7.580	-0.949	-0.949	0.000	0.000	0.000	0.000
85	A	90	GLN	0	0.009	0.001	14.951	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	91	PHE	0	-0.016	-0.009	12.495	0.089	0.089	0.000	0.000	0.000	0.000
87	A	92	ASN	0	0.087	0.085	17.094	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	93	LEU	0	0.093	0.035	19.162	0.023	0.023	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.047	-0.022	18.657	0.003	0.003	0.000	0.000	0.000	0.000
90	A	95	THR	0	0.030	-0.029	13.938	0.002	0.002	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.053	0.033	16.361	0.022	0.022	0.000	0.000	0.000	0.000
92	A	97	GLN	0	0.066	0.077	18.289	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	98	ALA	0	-0.022	-0.006	16.451	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	99	LEU	0	0.013	0.005	11.909	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.045	0.040	15.803	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	101	GLY	0	0.014	0.004	19.091	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.055	-0.046	15.278	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	103	LEU	0	-0.013	-0.010	15.133	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	104	ILE	0	-0.021	-0.014	17.979	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.867	0.932	20.735	-0.095	-0.095	0.000	0.000	0.000	0.000
101	A	106	GLN	0	-0.040	-0.022	14.130	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	107	ARG	1	0.914	0.984	19.478	-0.093	-0.093	0.000	0.000	0.000	0.000
103	A	108	ASP	-1	-0.838	-0.922	21.605	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	109	PRO	0	-0.034	-0.021	24.029	0.009	0.009	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.954	0.973	27.294	0.037	0.037	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.893	-0.943	23.369	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.968	-0.992	26.833	0.053	0.053	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.036	0.024	28.876	0.001	0.001	0.000	0.000	0.000	0.000
109	A	114	ARG	1	0.996	1.005	26.830	0.028	0.028	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.890	0.946	25.994	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	116	ALA	0	0.046	0.021	30.578	0.001	0.001	0.000	0.000	0.000	0.000
112	A	117	PHE	0	0.004	0.017	33.824	0.000	0.000	0.000	0.000	0.000	0.000
113	A	118	ARG	1	0.924	0.949	29.825	0.009	0.009	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.079	-0.026	33.078	0.002	0.002	0.000	0.000	0.000	0.000
115	A	120	PHE	0	-0.037	-0.021	36.013	0.001	0.001	0.000	0.000	0.000	0.000
116	A	121	ASP	-1	-0.827	-0.924	38.350	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.024	-0.008	38.030	0.000	0.000	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.983	-1.004	38.955	0.005	0.005	0.000	0.000	0.000	0.000
119	A	124	GLY	0	-0.023	0.002	38.221	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	125	LYS	1	0.806	0.897	39.017	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	126	GLY	0	-0.026	-0.005	38.804	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	127	MET	0	-0.063	-0.038	39.892	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	128	ILE	0	-0.005	0.015	39.113	0.002	0.002	0.000	0.000	0.000	0.000
124	A	129	THR	0	0.028	0.010	43.080	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.817	-0.934	46.607	0.004	0.004	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.927	-0.963	48.792	0.006	0.006	0.000	0.000	0.000	0.000
127	A	132	ASP	-1	-0.821	-0.911	43.484	0.006	0.006	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.038	0.017	43.950	0.003	0.003	0.000	0.000	0.000	0.000
129	A	134	ARG	1	0.952	0.988	45.992	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.914	0.973	44.320	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	136	VAL	0	0.007	0.005	41.602	0.003	0.003	0.000	0.000	0.000	0.000
132	A	137	CYS	0	-0.036	-0.017	44.129	0.002	0.002	0.000	0.000	0.000	0.000
133	A	138	GLN	0	-0.047	-0.029	47.043	0.002	0.002	0.000	0.000	0.000	0.000
134	A	139	GLN	0	-0.066	-0.028	41.489	0.001	0.001	0.000	0.000	0.000	0.000
135	A	140	VAL	0	-0.069	-0.028	42.580	0.003	0.003	0.000	0.000	0.000	0.000
136	A	141	GLY	0	0.001	0.008	44.609	0.002	0.002	0.000	0.000	0.000	0.000
137	A	142	ASN	0	-0.080	-0.045	47.782	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	143	ASN	0	-0.001	-0.001	49.689	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	144	ILE	0	-0.006	-0.004	48.578	0.000	0.000	0.000	0.000	0.000	0.000
140	A	145	PRO	0	-0.026	-0.003	52.422	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.848	-0.955	53.869	0.008	0.008	0.000	0.000	0.000	0.000
142	A	147	ALA	0	0.020	0.010	54.475	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	148	ASP	-1	-0.860	-0.925	51.288	0.009	0.009	0.000	0.000	0.000	0.000
144	A	149	ILE	0	-0.027	-0.020	49.108	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	150	GLN	0	-0.047	-0.012	49.982	0.000	0.000	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.013	0.006	52.017	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	MET	0	-0.101	-0.050	45.039	0.000	0.000	0.000	0.000	0.000	0.000
148	A	153	ILE	0	-0.041	-0.018	46.109	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.904	-0.970	48.300	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.981	-0.978	49.044	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	156	PHE	0	-0.110	-0.063	44.505	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.718	-0.837	45.633	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.077	-0.051	45.503	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.101	-0.068	45.874	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	160	GLY	0	-0.006	0.013	49.251	0.000	0.000	0.000	0.000	0.000	0.000
156	A	161	LYS	1	0.710	0.859	44.039	0.014	0.014	0.000	0.000	0.000	0.000
157	A	162	GLY	0	-0.017	-0.009	49.866	0.000	0.000	0.000	0.000	0.000	0.000
158	A	163	GLY	0	-0.006	-0.030	46.240	0.002	0.002	0.000	0.000	0.000	0.000
159	A	164	VAL	0	-0.024	0.009	41.405	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.792	-0.900	40.001	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.923	-0.982	32.545	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	167	ASP	-1	-0.923	-0.964	35.948	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.784	-0.887	37.323	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	169	PHE	0	0.039	0.021	35.345	0.003	0.003	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.006	-0.010	31.968	0.002	0.002	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.937	0.966	35.689	0.016	0.016	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.045	0.015	37.894	0.001	0.001	0.000	0.000	0.000	0.000
168	A	173	MET	0	-0.013	-0.004	36.223	0.002	0.002	0.000	0.000	0.000	0.000
169	A	174	MET	0	-0.099	-0.044	32.624	0.001	0.001	0.000	0.000	0.000	0.000
170	A	175	SER	0	-0.108	-0.063	35.988	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.955	0.983	39.358	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)