FMO DATABASE

FMODB ID: JM8Z9

Calculation Name: 2WVR-C-Xray316

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	176
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1780805.028722
FMO2-HF: Nuclear repulsion	1711279.261204
FMO2-HF: Total energy	-69525.767518
FMO2-MP2: Total energy	-69729.349485

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:166:ACE )

Summations of interaction energy for fragment #1(C:166:ACE )

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.
2.89	4.21	0.026	-0.642	-0.705	0

Interaction energy analysis for fragmet #1(C:166:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.020

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].
3	C	168	PRO	0	0.024	0.003	3.819	0.695	1.591	-0.007	-0.452	-0.437
4	C	169	ALA	0	0.053	0.039	6.732	0.157	0.157	0.000	0.000	0.000
5	C	170	TYR	0	-0.017	-0.005	8.197	0.121	0.121	0.000	0.000	0.000
6	C	171	GLN	0	-0.043	-0.016	7.694	-0.010	-0.010	0.000	0.000	0.000
7	C	172	ARG	1	0.901	0.956	3.217	0.931	1.191	0.032	-0.095	-0.198
8	C	173	PHE	0	0.004	0.001	6.666	0.069	0.069	0.000	0.000	0.000
9	C	174	HIS	0	0.038	0.028	10.081	-0.046	-0.046	0.000	0.000	0.000
10	C	175	ALA	0	-0.014	-0.021	12.053	-0.014	-0.014	0.000	0.000	0.000
11	C	176	LEU	0	-0.004	-0.012	12.370	-0.018	-0.018	0.000	0.000	0.000
12	C	177	ALA	0	-0.024	0.005	14.547	-0.015	-0.015	0.000	0.000	0.000
13	C	178	GLN	0	-0.091	-0.045	15.854	-0.015	-0.015	0.000	0.000	0.000
14	C	179	PRO	0	0.026	0.015	18.726	0.005	0.005	0.000	0.000	0.000
15	C	180	GLY	0	-0.001	-0.013	22.447	0.002	0.002	0.000	0.000	0.000
16	C	181	LEU	0	-0.005	-0.003	23.233	0.008	0.008	0.000	0.000	0.000
17	C	182	PRO	0	-0.053	-0.009	22.872	0.008	0.008	0.000	0.000	0.000
18	C	183	GLY	0	0.057	0.022	21.126	0.004	0.004	0.000	0.000	0.000
19	C	184	LEU	0	-0.013	0.001	20.631	0.009	0.009	0.000	0.000	0.000
20	C	185	VAL	0	0.008	0.011	15.776	0.002	0.002	0.000	0.000	0.000
21	C	186	LEU	0	0.024	0.028	16.458	0.028	0.028	0.000	0.000	0.000
22	C	187	PRO	0	0.067	0.036	11.162	-0.026	-0.026	0.000	0.000	0.000
23	C	188	TYR	0	0.052	0.022	10.218	-0.049	-0.049	0.000	0.000	0.000
24	C	189	LYS	1	0.848	0.917	5.959	-1.053	-1.053	0.000	0.000	0.000
25	C	190	TYR	0	-0.003	-0.020	11.238	-0.056	-0.056	0.000	0.000	0.000
26	C	191	GLN	0	-0.016	-0.004	14.539	-0.049	-0.049	0.000	0.000	0.000
27	C	192	VAL	0	0.014	0.014	13.418	-0.023	-0.023	0.000	0.000	0.000
28	C	193	LEU	0	0.025	0.023	15.585	-0.016	-0.016	0.000	0.000	0.000
29	C	194	ALA	0	0.025	-0.006	17.313	-0.012	-0.012	0.000	0.000	0.000
30	C	195	GLU	-1	-0.901	-0.955	19.334	0.010	0.010	0.000	0.000	0.000
31	C	196	MET	0	-0.025	-0.047	16.502	-0.003	-0.003	0.000	0.000	0.000
32	C	197	PHE	0	-0.011	0.018	21.015	-0.004	-0.004	0.000	0.000	0.000
33	C	198	ARG	1	0.902	0.948	23.541	-0.018	-0.018	0.000	0.000	0.000
34	C	199	SER	0	-0.005	-0.007	23.680	-0.006	-0.006	0.000	0.000	0.000
35	C	200	MET	0	0.065	0.050	25.043	-0.001	-0.001	0.000	0.000	0.000
36	C	201	ASP	-1	-0.804	-0.911	26.706	0.030	0.030	0.000	0.000	0.000
37	C	202	THR	0	-0.079	-0.043	28.957	-0.004	-0.004	0.000	0.000	0.000
38	C	203	ILE	0	-0.016	0.003	28.809	-0.002	-0.002	0.000	0.000	0.000
39	C	204	VAL	0	0.001	-0.016	29.571	-0.001	-0.001	0.000	0.000	0.000
40	C	205	GLY	0	0.058	0.007	32.157	0.000	0.000	0.000	0.000	0.000
41	C	206	MET	0	-0.058	-0.020	33.620	-0.002	-0.002	0.000	0.000	0.000
42	C	207	LEU	0	-0.066	-0.036	33.424	-0.001	-0.001	0.000	0.000	0.000
43	C	208	HIS	0	0.082	0.026	36.166	0.000	0.000	0.000	0.000	0.000
44	C	209	ASN	0	-0.006	-0.014	37.769	0.001	0.001	0.000	0.000	0.000
45	C	210	ARG	1	0.829	0.921	39.373	-0.002	-0.002	0.000	0.000	0.000
46	C	211	SER	0	-0.022	-0.006	41.273	-0.001	-0.001	0.000	0.000	0.000
47	C	212	GLU	-1	-0.831	-0.891	38.548	0.000	0.000	0.000	0.000	0.000
48	C	213	THR	0	-0.012	-0.028	36.881	0.001	0.001	0.000	0.000	0.000
49	C	214	PRO	0	0.002	-0.003	33.113	-0.002	-0.002	0.000	0.000	0.000
50	C	215	THR	0	-0.012	0.013	32.507	0.002	0.002	0.000	0.000	0.000
51	C	216	PHE	0	0.044	0.018	23.952	0.000	0.000	0.000	0.000	0.000
52	C	217	ALA	0	0.062	0.036	28.340	-0.002	-0.002	0.000	0.000	0.000
53	C	218	LYS	1	0.843	0.914	30.017	-0.005	-0.005	0.000	0.000	0.000
54	C	219	VAL	0	0.029	0.000	26.995	-0.002	-0.002	0.000	0.000	0.000
55	C	220	GLN	0	-0.045	-0.005	23.686	-0.001	-0.001	0.000	0.000	0.000
56	C	221	ARG	1	0.961	0.978	26.201	0.012	0.012	0.000	0.000	0.000
57	C	222	GLY	0	0.033	0.013	28.356	-0.003	-0.003	0.000	0.000	0.000
58	C	223	VAL	0	0.005	-0.006	22.725	-0.003	-0.003	0.000	0.000	0.000
59	C	224	GLN	0	0.010	-0.006	22.577	-0.003	-0.003	0.000	0.000	0.000
60	C	225	ASP	-1	-0.926	-0.946	24.340	-0.038	-0.038	0.000	0.000	0.000
61	C	226	MET	0	-0.093	-0.023	26.274	-0.003	-0.003	0.000	0.000	0.000
62	C	227	MET	0	-0.100	-0.015	20.487	0.000	0.000	0.000	0.000	0.000
63	C	228	ARG	1	0.915	0.959	21.745	0.056	0.056	0.000	0.000	0.000
64	C	229	ARG	1	0.934	0.974	14.547	0.083	0.083	0.000	0.000	0.000
65	C	230	ARG	1	0.977	0.980	16.712	0.094	0.094	0.000	0.000	0.000
66	C	231	PHE	0	0.005	-0.012	18.821	0.007	0.007	0.000	0.000	0.000
67	C	232	GLU	-1	-0.846	-0.936	18.196	-0.030	-0.030	0.000	0.000	0.000
68	C	233	GLU	-1	-0.894	-0.959	20.702	0.032	0.032	0.000	0.000	0.000
69	C	234	ARG	1	0.990	0.982	12.779	-0.104	-0.104	0.000	0.000	0.000
70	C	235	ASN	0	-0.021	-0.004	15.727	-0.004	-0.004	0.000	0.000	0.000
71	C	236	VAL	0	0.061	0.034	18.721	0.009	0.009	0.000	0.000	0.000
72	C	237	GLY	0	0.047	0.029	21.299	0.004	0.004	0.000	0.000	0.000
73	C	238	GLN	0	-0.023	-0.024	13.594	-0.019	-0.019	0.000	0.000	0.000
74	C	239	ILE	0	0.016	0.014	18.993	0.008	0.008	0.000	0.000	0.000
75	C	240	LYS	1	0.847	0.930	21.741	-0.065	-0.065	0.000	0.000	0.000
76	C	241	THR	0	-0.052	-0.052	18.787	-0.007	-0.007	0.000	0.000	0.000
77	C	242	VAL	0	-0.019	0.002	18.876	0.002	0.002	0.000	0.000	0.000
78	C	243	TYR	0	-0.023	-0.015	21.752	-0.005	-0.005	0.000	0.000	0.000
79	C	244	PRO	0	0.012	0.038	25.110	-0.010	-0.010	0.000	0.000	0.000
80	C	245	ALA	0	-0.028	-0.024	27.279	-0.005	-0.005	0.000	0.000	0.000
81	C	246	SER	0	-0.031	-0.033	27.196	-0.006	-0.006	0.000	0.000	0.000
82	C	247	TYR	0	0.007	-0.035	26.831	-0.006	-0.006	0.000	0.000	0.000
83	C	248	ARG	1	0.956	0.985	30.856	-0.034	-0.034	0.000	0.000	0.000
84	C	249	PHE	0	-0.011	-0.013	26.821	-0.003	-0.003	0.000	0.000	0.000
85	C	250	ARG	1	0.921	0.972	31.687	-0.024	-0.024	0.000	0.000	0.000
86	C	251	GLN	0	-0.031	-0.044	31.113	-0.004	-0.004	0.000	0.000	0.000
87	C	252	GLU	-1	-0.898	-0.959	35.292	0.011	0.011	0.000	0.000	0.000
88	C	253	NME	0	-0.025	0.024	37.206	-0.001	-0.001	0.000	0.000	0.000
89	C	267	ACE	0	0.040	0.005	36.370	0.000	0.000	0.000	0.000	0.000
90	C	268	GLN	0	-0.025	-0.024	33.169	-0.004	-0.004	0.000	0.000	0.000
91	C	269	LEU	0	0.069	0.044	27.579	0.002	0.002	0.000	0.000	0.000
92	C	270	THR	0	-0.046	-0.015	31.868	-0.002	-0.002	0.000	0.000	0.000
93	C	271	ILE	0	0.016	-0.001	27.903	0.004	0.004	0.000	0.000	0.000
94	C	272	GLU	-1	-0.875	-0.944	31.968	0.025	0.025	0.000	0.000	0.000
95	C	273	PRO	0	-0.018	-0.024	33.152	0.004	0.004	0.000	0.000	0.000
96	C	274	LEU	0	-0.026	0.004	32.961	-0.002	-0.002	0.000	0.000	0.000
97	C	275	LEU	0	-0.044	-0.026	35.102	0.002	0.002	0.000	0.000	0.000
98	C	276	GLU	-1	-0.920	-0.965	37.489	0.038	0.038	0.000	0.000	0.000
99	C	277	GLN	0	-0.095	-0.015	39.890	-0.002	-0.002	0.000	0.000	0.000
100	C	278	GLU	-1	-0.860	-0.933	43.022	0.027	0.027	0.000	0.000	0.000
101	C	279	ALA	0	-0.093	-0.055	46.464	-0.001	-0.001	0.000	0.000	0.000
102	C	280	ASP	-1	-0.921	-0.961	49.386	0.016	0.016	0.000	0.000	0.000
103	C	281	GLY	0	0.007	0.010	46.017	0.000	0.000	0.000	0.000	0.000
104	C	282	ALA	0	-0.070	-0.031	44.541	-0.001	-0.001	0.000	0.000	0.000
105	C	283	ALA	0	0.042	0.007	44.254	0.001	0.001	0.000	0.000	0.000
106	C	284	PRO	0	-0.026	-0.001	41.431	0.001	0.001	0.000	0.000	0.000
107	C	285	GLN	0	0.039	0.025	40.431	0.001	0.001	0.000	0.000	0.000
108	C	286	LEU	0	0.000	0.016	32.848	0.002	0.002	0.000	0.000	0.000
109	C	287	THR	0	-0.001	-0.010	37.302	-0.001	-0.001	0.000	0.000	0.000
110	C	288	ALA	0	0.059	0.026	35.807	0.002	0.002	0.000	0.000	0.000
111	C	289	SER	0	0.027	0.006	35.139	0.002	0.002	0.000	0.000	0.000
112	C	290	ARG	1	0.957	0.995	35.235	-0.022	-0.022	0.000	0.000	0.000
113	C	291	LEU	0	0.013	0.008	30.078	0.003	0.003	0.000	0.000	0.000
114	C	292	LEU	0	-0.029	-0.022	30.447	0.004	0.004	0.000	0.000	0.000
115	C	293	GLN	0	0.035	0.011	30.573	0.002	0.002	0.000	0.000	0.000
116	C	294	ARG	1	0.909	0.980	29.711	-0.034	-0.034	0.000	0.000	0.000
117	C	295	ARG	1	0.931	0.976	26.625	-0.022	-0.022	0.000	0.000	0.000
118	C	296	GLN	0	0.007	-0.001	25.875	0.005	0.005	0.000	0.000	0.000
119	C	297	ILE	0	0.051	0.048	26.816	0.008	0.008	0.000	0.000	0.000
120	C	298	PHE	0	0.001	0.003	20.169	0.009	0.009	0.000	0.000	0.000
121	C	299	SER	0	-0.036	-0.029	22.091	0.012	0.012	0.000	0.000	0.000
122	C	300	GLN	0	-0.001	-0.003	22.370	0.009	0.009	0.000	0.000	0.000
123	C	301	LYS	1	1.006	1.001	23.316	-0.082	-0.082	0.000	0.000	0.000
124	C	302	LEU	0	-0.012	0.001	17.122	0.017	0.017	0.000	0.000	0.000
125	C	303	VAL	0	-0.017	-0.016	19.085	0.025	0.025	0.000	0.000	0.000
126	C	304	GLU	-1	-0.944	-0.979	20.885	0.119	0.119	0.000	0.000	0.000
127	C	305	HIS	0	0.028	0.009	17.280	0.030	0.030	0.000	0.000	0.000
128	C	306	VAL	0	-0.069	-0.025	15.334	0.027	0.027	0.000	0.000	0.000
129	C	307	LYS	1	0.896	0.934	17.245	-0.100	-0.100	0.000	0.000	0.000
130	C	308	GLU	-1	-0.834	-0.891	19.174	0.172	0.172	0.000	0.000	0.000
131	C	309	HIS	0	-0.012	-0.018	13.962	0.045	0.045	0.000	0.000	0.000
132	C	310	HIS	0	0.002	-0.004	15.842	0.020	0.020	0.000	0.000	0.000
133	C	311	LYS	1	0.950	0.975	17.379	-0.162	-0.162	0.000	0.000	0.000
134	C	312	ALA	0	-0.022	-0.010	16.918	-0.012	-0.012	0.000	0.000	0.000
135	C	313	PHE	0	0.038	-0.011	13.752	-0.006	-0.006	0.000	0.000	0.000
136	C	314	LEU	0	-0.084	-0.012	16.810	-0.017	-0.017	0.000	0.000	0.000
137	C	315	ALA	0	-0.012	0.008	20.313	-0.013	-0.013	0.000	0.000	0.000
138	C	316	SER	0	-0.043	-0.028	17.805	0.010	0.010	0.000	0.000	0.000
139	C	317	LEU	0	-0.012	-0.020	14.562	-0.015	-0.015	0.000	0.000	0.000
140	C	318	SER	0	-0.045	-0.010	18.640	-0.021	-0.021	0.000	0.000	0.000
141	C	319	PRO	0	-0.004	-0.001	21.130	-0.004	-0.004	0.000	0.000	0.000
142	C	320	ALA	0	-0.006	0.010	24.396	-0.010	-0.010	0.000	0.000	0.000
143	C	321	MET	0	-0.023	-0.021	21.559	-0.009	-0.009	0.000	0.000	0.000
144	C	322	VAL	0	0.011	0.003	24.135	0.011	0.011	0.000	0.000	0.000
145	C	323	VAL	0	-0.012	-0.015	24.956	-0.010	-0.010	0.000	0.000	0.000
146	C	324	PRO	0	0.020	0.019	26.097	0.008	0.008	0.000	0.000	0.000
147	C	325	GLU	-1	-0.832	-0.922	24.580	0.119	0.119	0.000	0.000	0.000
148	C	326	ASP	-1	-0.960	-0.979	25.953	0.088	0.088	0.000	0.000	0.000
149	C	327	GLN	0	-0.021	-0.013	28.640	-0.007	-0.007	0.000	0.000	0.000
150	C	328	LEU	0	-0.049	-0.006	22.138	-0.002	-0.002	0.000	0.000	0.000
151	C	329	THR	0	-0.024	-0.019	25.365	-0.006	-0.006	0.000	0.000	0.000
152	C	330	ARG	1	0.911	0.949	21.970	-0.086	-0.086	0.000	0.000	0.000
153	C	331	TRP	0	-0.016	-0.013	16.856	0.008	0.008	0.000	0.000	0.000
154	C	332	HIS	0	0.036	0.018	17.199	-0.021	-0.021	0.000	0.000	0.000
155	C	333	PRO	0	0.025	0.008	17.238	0.021	0.021	0.000	0.000	0.000
156	C	334	ARG	1	0.904	0.933	15.346	-0.147	-0.147	0.000	0.000	0.000
157	C	335	PHE	0	0.015	0.030	13.554	0.039	0.039	0.000	0.000	0.000
158	C	336	ASN	0	-0.021	-0.016	7.615	-0.152	-0.152	0.000	0.000	0.000
159	C	337	VAL	0	0.032	0.025	10.196	0.083	0.083	0.000	0.000	0.000
160	C	338	ASP	-1	-0.790	-0.914	8.016	0.260	0.260	0.000	0.000	0.000
161	C	339	GLU	-1	-0.969	-0.979	4.097	1.124	1.288	0.001	-0.095	-0.070
162	C	340	VAL	0	-0.002	0.021	6.701	0.088	0.088	0.000	0.000	0.000
163	C	341	PRO	0	0.014	-0.007	8.470	0.133	0.133	0.000	0.000	0.000
164	C	342	ASP	-1	-0.909	-0.953	7.983	0.521	0.521	0.000	0.000	0.000
165	C	343	ILE	0	0.014	0.013	10.669	-0.028	-0.028	0.000	0.000	0.000
166	C	344	GLU	-1	-0.894	-0.949	13.813	0.210	0.210	0.000	0.000	0.000
167	C	345	PRO	0	-0.048	-0.018	15.614	-0.020	-0.020	0.000	0.000	0.000
168	C	346	ALA	0	0.028	0.029	18.682	-0.001	-0.001	0.000	0.000	0.000
169	C	347	ALA	0	0.016	0.007	22.191	-0.009	-0.009	0.000	0.000	0.000
170	C	348	LEU	0	-0.010	-0.002	24.007	-0.003	-0.003	0.000	0.000	0.000
171	C	349	PRO	0	-0.049	-0.029	26.455	0.000	0.000	0.000	0.000	0.000
172	C	350	GLN	0	0.027	0.035	29.543	0.001	0.001	0.000	0.000	0.000
173	C	351	PRO	0	0.006	-0.009	30.593	0.000	0.000	0.000	0.000	0.000
174	C	352	PRO	0	0.002	-0.007	33.848	0.002	0.002	0.000	0.000	0.000
175	C	353	ALA	0	0.000	0.000	37.053	-0.001	-0.001	0.000	0.000	0.000
176	C	354	NME	0	0.022	0.028	37.290	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:166:ACE )