FMO DATABASE

FMODB ID: K3553

Calculation Name: 2WVR-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WVR

Chain ID: C

ChEMBL ID:

UniProt ID: Q9H211

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptAll
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	172
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1767573.319718
FMO2-HF: Nuclear repulsion	1698386.723294
FMO2-HF: Total energy	-69186.596424
FMO2-MP2: Total energy	-69388.763709

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(C:167:ALA)

Summations of interaction energy for fragment #1(C:167: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.
2.475	4.23	0.926	-1.08	-1.602	0.002

Interaction energy analysis for fragmet #1(C:167:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.082 / q_NPA : 0.043

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	C	169	ALA	0	0.069	0.033	3.947	-0.667	0.565	-0.008	-0.601	-0.624	0.003
4	C	170	TYR	0	-0.029	-0.032	6.152	0.317	0.317	0.000	0.000	0.000	0.000
5	C	171	GLN	0	-0.013	0.014	5.177	0.546	0.546	0.000	0.000	0.000	0.000
6	C	172	ARG	1	0.839	0.895	2.405	1.297	1.820	0.934	-0.479	-0.978	-0.001
7	C	173	PHE	0	0.017	0.009	5.911	0.297	0.297	0.000	0.000	0.000	0.000
8	C	174	HIS	0	-0.012	-0.002	9.341	0.096	0.096	0.000	0.000	0.000	0.000
9	C	175	ALA	0	-0.008	-0.015	11.302	0.110	0.110	0.000	0.000	0.000	0.000
10	C	176	LEU	0	-0.023	-0.016	12.324	0.059	0.059	0.000	0.000	0.000	0.000
11	C	177	ALA	0	-0.008	0.011	14.059	0.035	0.035	0.000	0.000	0.000	0.000
12	C	178	GLN	0	-0.067	-0.039	14.720	0.070	0.070	0.000	0.000	0.000	0.000
13	C	179	PRO	0	0.021	0.002	18.032	0.025	0.025	0.000	0.000	0.000	0.000
14	C	180	GLY	0	-0.031	0.008	21.241	0.023	0.023	0.000	0.000	0.000	0.000
15	C	181	LEU	0	-0.022	-0.038	22.734	0.007	0.007	0.000	0.000	0.000	0.000
16	C	182	PRO	0	-0.023	0.005	22.889	-0.001	-0.001	0.000	0.000	0.000	0.000
17	C	183	GLY	0	0.057	0.020	20.593	-0.004	-0.004	0.000	0.000	0.000	0.000
18	C	184	LEU	0	-0.013	-0.013	20.353	0.014	0.014	0.000	0.000	0.000	0.000
19	C	185	VAL	0	-0.020	0.005	15.107	0.009	0.009	0.000	0.000	0.000	0.000
20	C	186	LEU	0	0.054	0.038	15.586	0.007	0.007	0.000	0.000	0.000	0.000
21	C	187	PRO	0	0.060	0.047	10.322	-0.061	-0.061	0.000	0.000	0.000	0.000
22	C	188	TYR	0	0.045	0.013	8.455	0.001	0.001	0.000	0.000	0.000	0.000
23	C	189	LYS	1	0.769	0.864	6.218	-0.293	-0.293	0.000	0.000	0.000	0.000
24	C	190	TYR	0	-0.014	-0.032	9.688	0.069	0.069	0.000	0.000	0.000	0.000
25	C	191	GLN	0	-0.011	-0.006	13.179	0.019	0.019	0.000	0.000	0.000	0.000
26	C	192	VAL	0	0.012	-0.001	10.996	0.030	0.030	0.000	0.000	0.000	0.000
27	C	193	LEU	0	0.031	0.019	13.899	0.035	0.035	0.000	0.000	0.000	0.000
28	C	194	ALA	0	0.017	0.009	15.706	0.026	0.026	0.000	0.000	0.000	0.000
29	C	195	GLU	-1	-0.841	-0.908	17.237	-0.151	-0.151	0.000	0.000	0.000	0.000
30	C	196	MET	0	-0.024	-0.013	14.145	0.022	0.022	0.000	0.000	0.000	0.000
31	C	197	PHE	0	0.012	0.019	18.772	0.015	0.015	0.000	0.000	0.000	0.000
32	C	198	ARG	1	0.846	0.906	21.606	0.145	0.145	0.000	0.000	0.000	0.000
33	C	199	SER	0	-0.008	0.001	20.974	0.007	0.007	0.000	0.000	0.000	0.000
34	C	200	MET	0	0.010	0.013	22.688	0.011	0.011	0.000	0.000	0.000	0.000
35	C	201	ASP	-1	-0.762	-0.836	24.347	-0.032	-0.032	0.000	0.000	0.000	0.000
36	C	202	THR	0	-0.015	-0.036	26.255	0.004	0.004	0.000	0.000	0.000	0.000
37	C	203	ILE	0	-0.014	0.014	26.244	0.005	0.005	0.000	0.000	0.000	0.000
38	C	204	VAL	0	0.011	-0.006	27.585	0.006	0.006	0.000	0.000	0.000	0.000
39	C	205	GLY	0	0.045	0.014	30.025	0.004	0.004	0.000	0.000	0.000	0.000
40	C	206	MET	0	-0.062	-0.022	31.026	0.002	0.002	0.000	0.000	0.000	0.000
41	C	207	LEU	0	-0.058	-0.026	30.803	0.002	0.002	0.000	0.000	0.000	0.000
42	C	208	HIS	0	0.090	0.028	34.087	0.001	0.001	0.000	0.000	0.000	0.000
43	C	209	ASN	0	-0.012	-0.020	35.681	0.004	0.004	0.000	0.000	0.000	0.000
44	C	210	ARG	1	0.805	0.906	35.432	0.027	0.027	0.000	0.000	0.000	0.000
45	C	211	SER	0	-0.018	-0.009	39.423	0.002	0.002	0.000	0.000	0.000	0.000
46	C	212	GLU	-1	-0.807	-0.872	35.978	-0.014	-0.014	0.000	0.000	0.000	0.000
47	C	213	THR	0	0.025	-0.002	35.106	-0.002	-0.002	0.000	0.000	0.000	0.000
48	C	214	PRO	0	0.034	0.025	31.198	0.000	0.000	0.000	0.000	0.000	0.000
49	C	215	THR	0	0.004	0.003	30.922	0.002	0.002	0.000	0.000	0.000	0.000
50	C	216	PHE	0	0.034	0.011	21.866	-0.006	-0.006	0.000	0.000	0.000	0.000
51	C	217	ALA	0	0.061	0.027	26.455	-0.005	-0.005	0.000	0.000	0.000	0.000
52	C	218	LYS	1	0.787	0.884	27.461	0.002	0.002	0.000	0.000	0.000	0.000
53	C	219	VAL	0	0.013	0.003	24.544	-0.008	-0.008	0.000	0.000	0.000	0.000
54	C	220	GLN	0	-0.042	-0.022	20.795	-0.009	-0.009	0.000	0.000	0.000	0.000
55	C	221	ARG	1	0.896	0.942	23.102	0.029	0.029	0.000	0.000	0.000	0.000
56	C	222	GLY	0	0.026	0.012	24.830	-0.009	-0.009	0.000	0.000	0.000	0.000
57	C	223	VAL	0	0.000	-0.010	19.803	-0.012	-0.012	0.000	0.000	0.000	0.000
58	C	224	GLN	0	0.011	0.005	19.299	-0.012	-0.012	0.000	0.000	0.000	0.000
59	C	225	ASP	-1	-0.866	-0.925	21.131	-0.075	-0.075	0.000	0.000	0.000	0.000
60	C	226	MET	0	-0.087	-0.028	23.448	-0.009	-0.009	0.000	0.000	0.000	0.000
61	C	227	MET	0	-0.033	-0.003	16.590	-0.009	-0.009	0.000	0.000	0.000	0.000
62	C	228	ARG	1	0.917	0.966	17.914	0.106	0.106	0.000	0.000	0.000	0.000
63	C	229	ARG	1	0.898	0.955	9.888	0.497	0.497	0.000	0.000	0.000	0.000
64	C	230	ARG	1	0.881	0.913	14.593	-0.017	-0.017	0.000	0.000	0.000	0.000
65	C	231	PHE	0	0.007	-0.015	15.811	-0.016	-0.016	0.000	0.000	0.000	0.000
66	C	232	GLU	-1	-0.795	-0.876	16.066	0.050	0.050	0.000	0.000	0.000	0.000
67	C	233	GLU	-1	-0.876	-0.947	18.737	0.054	0.054	0.000	0.000	0.000	0.000
68	C	234	ARG	1	0.823	0.865	13.078	-0.265	-0.265	0.000	0.000	0.000	0.000
69	C	235	ASN	0	0.020	0.009	13.806	-0.004	-0.004	0.000	0.000	0.000	0.000
70	C	236	VAL	0	0.024	0.017	17.392	-0.011	-0.011	0.000	0.000	0.000	0.000
71	C	237	GLY	0	0.053	0.028	20.500	-0.004	-0.004	0.000	0.000	0.000	0.000
72	C	238	GLN	0	-0.060	-0.032	12.587	-0.024	-0.024	0.000	0.000	0.000	0.000
73	C	239	ILE	0	0.009	-0.001	18.233	-0.009	-0.009	0.000	0.000	0.000	0.000
74	C	240	LYS	1	0.851	0.932	20.727	-0.059	-0.059	0.000	0.000	0.000	0.000
75	C	241	THR	0	-0.020	-0.041	19.212	-0.004	-0.004	0.000	0.000	0.000	0.000
76	C	242	VAL	0	-0.041	0.003	18.524	0.000	0.000	0.000	0.000	0.000	0.000
77	C	243	TYR	0	0.033	0.000	21.438	-0.005	-0.005	0.000	0.000	0.000	0.000
78	C	244	PRO	0	0.014	0.029	24.935	-0.004	-0.004	0.000	0.000	0.000	0.000
79	C	245	ALA	0	-0.019	-0.016	26.938	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	246	SER	0	-0.005	-0.007	26.276	-0.004	-0.004	0.000	0.000	0.000	0.000
81	C	247	TYR	0	-0.025	-0.062	25.270	-0.006	-0.006	0.000	0.000	0.000	0.000
82	C	248	ARG	1	0.912	0.971	29.978	-0.014	-0.014	0.000	0.000	0.000	0.000
83	C	249	PHE	0	0.003	-0.007	25.457	0.000	0.000	0.000	0.000	0.000	0.000
84	C	250	ARG	1	0.848	0.913	30.423	-0.008	-0.008	0.000	0.000	0.000	0.000
85	C	251	GLN	0	-0.022	-0.022	30.477	-0.003	-0.003	0.000	0.000	0.000	0.000
86	C	252	GLU	-1	-0.924	-0.947	34.033	0.017	0.017	0.000	0.000	0.000	0.000
87	C	268	GLN	0	0.000	-0.005	31.253	0.000	0.000	0.000	0.000	0.000	0.000
88	C	269	LEU	0	-0.010	-0.002	26.056	-0.004	-0.004	0.000	0.000	0.000	0.000
89	C	270	THR	0	-0.019	-0.013	30.183	-0.007	-0.007	0.000	0.000	0.000	0.000
90	C	271	ILE	0	0.011	-0.001	26.410	0.004	0.004	0.000	0.000	0.000	0.000
91	C	272	GLU	-1	-0.786	-0.887	30.695	0.003	0.003	0.000	0.000	0.000	0.000
92	C	273	PRO	0	-0.004	-0.006	31.487	0.002	0.002	0.000	0.000	0.000	0.000
93	C	274	LEU	0	-0.035	-0.009	31.957	0.001	0.001	0.000	0.000	0.000	0.000
94	C	275	LEU	0	-0.025	-0.035	33.444	-0.005	-0.005	0.000	0.000	0.000	0.000
95	C	276	GLU	-1	-0.912	-0.956	36.235	-0.008	-0.008	0.000	0.000	0.000	0.000
96	C	277	GLN	0	-0.011	0.019	39.136	-0.002	-0.002	0.000	0.000	0.000	0.000
97	C	278	GLU	-1	-0.825	-0.878	41.961	-0.016	-0.016	0.000	0.000	0.000	0.000
98	C	279	ALA	0	-0.044	-0.038	45.250	0.000	0.000	0.000	0.000	0.000	0.000
99	C	280	ASP	-1	-0.894	-0.948	47.336	-0.005	-0.005	0.000	0.000	0.000	0.000
100	C	281	GLY	0	-0.020	0.012	44.923	0.000	0.000	0.000	0.000	0.000	0.000
101	C	282	ALA	0	-0.038	-0.029	43.278	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	283	ALA	0	0.035	0.022	42.700	0.001	0.001	0.000	0.000	0.000	0.000
103	C	284	PRO	0	-0.043	-0.015	39.388	0.000	0.000	0.000	0.000	0.000	0.000
104	C	285	GLN	0	0.002	-0.010	38.683	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	286	LEU	0	-0.016	0.013	31.034	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	287	THR	0	0.029	0.009	35.009	-0.004	-0.004	0.000	0.000	0.000	0.000
107	C	288	ALA	0	0.026	-0.002	33.489	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	289	SER	0	0.020	0.005	33.218	-0.004	-0.004	0.000	0.000	0.000	0.000
109	C	290	ARG	1	0.865	0.920	33.845	0.020	0.020	0.000	0.000	0.000	0.000
110	C	291	LEU	0	-0.020	0.000	27.873	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	292	LEU	0	-0.052	-0.031	29.068	-0.005	-0.005	0.000	0.000	0.000	0.000
112	C	293	GLN	0	0.066	0.033	29.131	-0.004	-0.004	0.000	0.000	0.000	0.000
113	C	294	ARG	1	0.828	0.889	28.826	0.028	0.028	0.000	0.000	0.000	0.000
114	C	295	ARG	1	0.942	0.972	24.155	0.102	0.102	0.000	0.000	0.000	0.000
115	C	296	GLN	0	-0.018	0.001	24.675	-0.002	-0.002	0.000	0.000	0.000	0.000
116	C	297	ILE	0	0.080	0.057	25.659	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	298	PHE	0	0.006	0.008	18.887	0.004	0.004	0.000	0.000	0.000	0.000
118	C	299	SER	0	-0.058	-0.046	21.063	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	300	GLN	0	-0.014	-0.013	21.605	-0.004	-0.004	0.000	0.000	0.000	0.000
120	C	301	LYS	1	0.875	0.916	22.928	0.012	0.012	0.000	0.000	0.000	0.000
121	C	302	LEU	0	-0.035	-0.012	16.573	0.009	0.009	0.000	0.000	0.000	0.000
122	C	303	VAL	0	0.006	-0.006	18.588	0.003	0.003	0.000	0.000	0.000	0.000
123	C	304	GLU	-1	-0.809	-0.886	20.370	-0.006	-0.006	0.000	0.000	0.000	0.000
124	C	305	HIS	0	0.015	0.005	17.492	0.018	0.018	0.000	0.000	0.000	0.000
125	C	306	VAL	0	-0.062	-0.031	15.078	0.013	0.013	0.000	0.000	0.000	0.000
126	C	307	LYS	1	0.841	0.923	17.362	0.049	0.049	0.000	0.000	0.000	0.000
127	C	308	GLU	-1	-0.790	-0.857	20.229	0.045	0.045	0.000	0.000	0.000	0.000
128	C	309	HIS	0	0.012	-0.002	15.188	0.027	0.027	0.000	0.000	0.000	0.000
129	C	310	HIS	0	0.006	0.010	17.314	-0.002	-0.002	0.000	0.000	0.000	0.000
130	C	311	LYS	1	0.800	0.870	18.799	-0.032	-0.032	0.000	0.000	0.000	0.000
131	C	312	ALA	0	0.026	0.012	18.579	0.002	0.002	0.000	0.000	0.000	0.000
132	C	313	PHE	0	-0.001	0.020	14.962	0.003	0.003	0.000	0.000	0.000	0.000
133	C	314	LEU	0	-0.054	-0.031	19.013	-0.006	-0.006	0.000	0.000	0.000	0.000
134	C	315	ALA	0	0.015	0.010	22.540	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	316	SER	0	-0.038	-0.050	20.216	0.014	0.014	0.000	0.000	0.000	0.000
136	C	317	LEU	0	-0.028	-0.011	17.325	-0.003	-0.003	0.000	0.000	0.000	0.000
137	C	318	SER	0	-0.049	-0.017	21.108	-0.016	-0.016	0.000	0.000	0.000	0.000
138	C	319	PRO	0	-0.038	-0.031	23.410	0.004	0.004	0.000	0.000	0.000	0.000
139	C	320	ALA	0	-0.001	0.016	26.941	-0.006	-0.006	0.000	0.000	0.000	0.000
140	C	321	MET	0	-0.025	-0.003	23.669	-0.010	-0.010	0.000	0.000	0.000	0.000
141	C	322	VAL	0	0.017	-0.003	26.359	0.006	0.006	0.000	0.000	0.000	0.000
142	C	323	VAL	0	-0.018	-0.015	26.317	-0.006	-0.006	0.000	0.000	0.000	0.000
143	C	324	PRO	0	0.033	0.030	27.240	0.003	0.003	0.000	0.000	0.000	0.000
144	C	325	GLU	-1	-0.786	-0.892	25.410	0.007	0.007	0.000	0.000	0.000	0.000
145	C	326	ASP	-1	-0.861	-0.923	26.622	-0.021	-0.021	0.000	0.000	0.000	0.000
146	C	327	GLN	0	-0.062	-0.046	29.392	-0.007	-0.007	0.000	0.000	0.000	0.000
147	C	328	LEU	0	-0.046	-0.004	22.897	-0.007	-0.007	0.000	0.000	0.000	0.000
148	C	329	THR	0	0.004	-0.007	25.986	-0.007	-0.007	0.000	0.000	0.000	0.000
149	C	330	ARG	1	0.869	0.933	22.596	0.075	0.075	0.000	0.000	0.000	0.000
150	C	331	TRP	0	-0.017	-0.013	16.962	0.026	0.026	0.000	0.000	0.000	0.000
151	C	332	HIS	0	0.085	0.030	19.051	-0.010	-0.010	0.000	0.000	0.000	0.000
152	C	333	PRO	0	0.001	-0.009	18.643	-0.011	-0.011	0.000	0.000	0.000	0.000
153	C	334	ARG	1	0.892	0.946	16.837	0.015	0.015	0.000	0.000	0.000	0.000
154	C	335	PHE	0	0.024	0.030	15.367	0.015	0.015	0.000	0.000	0.000	0.000
155	C	336	ASN	0	-0.007	-0.013	9.949	-0.026	-0.026	0.000	0.000	0.000	0.000
156	C	337	VAL	0	0.017	0.013	10.650	0.013	0.013	0.000	0.000	0.000	0.000
157	C	338	ASP	-1	-0.781	-0.897	7.533	-0.597	-0.597	0.000	0.000	0.000	0.000
158	C	339	GLU	-1	-0.862	-0.913	5.649	-0.480	-0.480	0.000	0.000	0.000	0.000
159	C	340	VAL	0	-0.008	0.023	7.375	0.255	0.255	0.000	0.000	0.000	0.000
160	C	341	PRO	0	0.038	0.017	9.254	0.061	0.061	0.000	0.000	0.000	0.000
161	C	342	ASP	-1	-0.866	-0.910	8.268	0.391	0.391	0.000	0.000	0.000	0.000
162	C	343	ILE	0	0.008	0.021	11.131	0.009	0.009	0.000	0.000	0.000	0.000
163	C	344	GLU	-1	-0.720	-0.826	13.774	0.338	0.338	0.000	0.000	0.000	0.000
164	C	345	PRO	0	-0.067	-0.022	15.971	-0.039	-0.039	0.000	0.000	0.000	0.000
165	C	346	ALA	0	0.014	0.022	18.810	0.011	0.011	0.000	0.000	0.000	0.000
166	C	347	ALA	0	0.025	0.008	22.461	-0.006	-0.006	0.000	0.000	0.000	0.000
167	C	348	LEU	0	-0.016	-0.006	22.794	-0.013	-0.013	0.000	0.000	0.000	0.000
168	C	349	PRO	0	-0.017	-0.014	26.289	0.005	0.005	0.000	0.000	0.000	0.000
169	C	350	GLN	0	0.021	0.018	29.171	0.004	0.004	0.000	0.000	0.000	0.000
170	C	351	PRO	0	0.036	0.014	29.830	-0.006	-0.006	0.000	0.000	0.000	0.000
171	C	352	PRO	0	0.004	0.008	33.074	0.004	0.004	0.000	0.000	0.000	0.000
172	C	353	ALA	0	0.012	0.019	36.471	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:167:ALA)