FMO DATABASE

FMODB ID: VQG21

Calculation Name: 1WPA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WPA

Chain ID: A

ChEMBL ID:

UniProt ID: Q16625

Base Structure: X-ray

Registration Date: 2023-09-23

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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-791149.514414
FMO2-HF: Nuclear repulsion	745857.4572
FMO2-HF: Total energy	-45292.057214
FMO2-MP2: Total energy	-45424.447

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:416:TRP)

Summations of interaction energy for fragment #1(A:416:TRP)

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.
-34.678	-14.275	9.524	-8.491	-21.434	0.004

Interaction energy analysis for fragmet #1(A:416:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.073 / q_NPA : 0.022

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	418	ARG	1	0.942	0.956	3.699	-5.882	-3.657	-0.010	-0.943	-1.271	0.003
4	A	419	GLU	-1	-0.939	-0.954	3.172	-10.401	-6.177	0.318	-1.873	-2.669	-0.017
5	A	420	TYR	0	-0.041	-0.048	3.195	-0.427	1.002	0.044	-0.414	-1.059	0.000
6	A	421	PRO	0	0.041	0.037	5.262	0.177	0.224	-0.001	-0.002	-0.044	0.000
7	A	422	PRO	0	0.045	0.013	7.667	-0.122	-0.122	0.000	0.000	0.000	0.000
8	A	423	ILE	0	-0.067	-0.013	10.188	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	424	THR	0	0.013	0.000	12.336	0.011	0.011	0.000	0.000	0.000	0.000
10	A	425	SER	0	0.046	0.025	15.568	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	426	ASP	-1	-0.784	-0.903	16.122	0.073	0.073	0.000	0.000	0.000	0.000
12	A	427	GLN	0	0.025	-0.003	17.250	0.002	0.002	0.000	0.000	0.000	0.000
13	A	428	GLN	0	0.044	0.041	10.591	0.006	0.006	0.000	0.000	0.000	0.000
14	A	429	ARG	1	0.915	0.964	12.669	-0.085	-0.085	0.000	0.000	0.000	0.000
15	A	430	GLN	0	-0.025	-0.018	13.425	0.016	0.016	0.000	0.000	0.000	0.000
16	A	431	LEU	0	-0.013	0.008	11.108	0.008	0.008	0.000	0.000	0.000	0.000
17	A	432	TYR	0	0.022	-0.024	7.608	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	433	LYS	1	0.935	0.978	10.393	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	434	ARG	1	1.008	1.003	12.903	0.026	0.026	0.000	0.000	0.000	0.000
20	A	435	ASN	0	-0.016	0.007	8.993	-0.112	-0.112	0.000	0.000	0.000	0.000
21	A	436	PHE	0	-0.034	-0.009	9.127	0.075	0.075	0.000	0.000	0.000	0.000
22	A	437	ASP	-1	-0.852	-0.944	10.554	0.096	0.096	0.000	0.000	0.000	0.000
23	A	438	THR	0	-0.023	-0.003	11.804	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	439	GLY	0	0.017	0.007	9.477	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	440	LEU	0	-0.022	-0.017	10.262	-0.066	-0.066	0.000	0.000	0.000	0.000
26	A	441	GLN	0	0.006	0.003	12.776	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	442	GLU	-1	-0.841	-0.912	9.112	-0.312	-0.312	0.000	0.000	0.000	0.000
28	A	443	TYR	0	-0.009	-0.014	9.506	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	444	LYS	1	0.942	0.963	11.773	0.012	0.012	0.000	0.000	0.000	0.000
30	A	445	SER	0	-0.014	0.003	15.369	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	446	LEU	0	0.024	0.013	10.967	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	447	GLN	0	-0.087	-0.049	13.758	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	448	SER	0	-0.025	-0.017	15.528	0.008	0.008	0.000	0.000	0.000	0.000
34	A	449	GLU	-1	-0.860	-0.914	17.863	-0.233	-0.233	0.000	0.000	0.000	0.000
35	A	450	LEU	0	-0.070	-0.043	13.909	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	451	ASP	-1	-0.903	-0.974	18.404	-0.207	-0.207	0.000	0.000	0.000	0.000
37	A	452	GLU	-1	-0.923	-0.949	20.657	-0.152	-0.152	0.000	0.000	0.000	0.000
38	A	453	ILE	0	0.091	0.047	22.195	0.005	0.005	0.000	0.000	0.000	0.000
39	A	454	ASN	0	-0.028	-0.014	19.894	0.011	0.011	0.000	0.000	0.000	0.000
40	A	455	LYS	1	0.876	0.939	23.652	0.149	0.149	0.000	0.000	0.000	0.000
41	A	456	GLU	-1	-0.902	-0.955	26.404	-0.122	-0.122	0.000	0.000	0.000	0.000
42	A	457	LEU	0	-0.004	-0.002	24.921	0.004	0.004	0.000	0.000	0.000	0.000
43	A	458	SER	0	-0.038	-0.008	27.905	0.009	0.009	0.000	0.000	0.000	0.000
44	A	459	ARG	1	0.920	0.942	29.108	0.109	0.109	0.000	0.000	0.000	0.000
45	A	460	LEU	0	0.057	0.038	30.979	0.004	0.004	0.000	0.000	0.000	0.000
46	A	461	ASP	-1	-0.858	-0.939	30.729	-0.110	-0.110	0.000	0.000	0.000	0.000
47	A	462	LYS	1	0.875	0.941	31.761	0.100	0.100	0.000	0.000	0.000	0.000
48	A	463	GLU	-1	-0.897	-0.949	36.028	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	464	LEU	0	-0.074	-0.034	34.769	0.003	0.003	0.000	0.000	0.000	0.000
50	A	465	ASP	-1	-0.961	-0.967	37.216	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	466	ASP	-1	-0.990	-0.992	39.838	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	467	TYR	0	-0.106	-0.051	40.309	0.005	0.005	0.000	0.000	0.000	0.000
53	A	468	ARG	1	0.959	0.978	43.763	0.047	0.047	0.000	0.000	0.000	0.000
54	A	469	GLU	-1	-0.845	-0.920	43.256	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	470	GLU	-1	-0.967	-0.982	45.133	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	471	SER	0	-0.121	-0.072	45.450	0.001	0.001	0.000	0.000	0.000	0.000
57	A	472	GLU	-1	-0.909	-0.958	45.312	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	473	GLU	-1	-0.924	-0.968	43.106	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	474	TYR	0	0.009	0.017	39.954	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	475	MET	0	-0.015	-0.007	40.114	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	476	ALA	0	0.001	0.009	39.629	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	477	ALA	0	0.042	0.022	36.801	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	478	ALA	0	0.030	0.012	35.385	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	479	ASP	-1	-0.949	-0.979	35.034	-0.085	-0.085	0.000	0.000	0.000	0.000
65	A	480	GLU	-1	-0.904	-0.956	31.691	-0.113	-0.113	0.000	0.000	0.000	0.000
66	A	481	TYR	0	-0.032	-0.013	29.674	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	482	ASN	0	-0.011	-0.024	30.021	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	483	ARG	1	0.892	0.947	29.942	0.085	0.085	0.000	0.000	0.000	0.000
69	A	484	LEU	0	0.051	0.021	26.877	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	485	LYS	1	0.898	0.954	25.553	0.118	0.118	0.000	0.000	0.000	0.000
71	A	486	GLN	0	-0.042	-0.012	25.180	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	487	VAL	0	0.047	0.034	22.775	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	488	LYS	1	0.876	0.950	20.371	0.195	0.195	0.000	0.000	0.000	0.000
74	A	489	GLY	0	-0.053	-0.036	20.270	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	490	SER	0	-0.019	-0.020	21.385	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	491	ALA	0	0.020	-0.010	18.508	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	492	ASP	-1	-0.845	-0.918	16.880	-0.315	-0.315	0.000	0.000	0.000	0.000
78	A	493	TYR	0	0.063	0.046	16.310	-0.052	-0.052	0.000	0.000	0.000	0.000
79	A	494	LYS	1	0.894	0.942	15.649	0.220	0.220	0.000	0.000	0.000	0.000
80	A	495	SER	0	-0.026	-0.007	12.800	-0.075	-0.075	0.000	0.000	0.000	0.000
81	A	496	LYS	1	0.963	0.989	11.450	0.185	0.185	0.000	0.000	0.000	0.000
82	A	497	LYS	1	0.985	0.992	11.485	0.342	0.342	0.000	0.000	0.000	0.000
83	A	498	ASN	0	-0.114	-0.066	8.192	-0.171	-0.171	0.000	0.000	0.000	0.000
84	A	499	HIS	0	0.034	-0.001	7.002	-0.465	-0.465	0.000	0.000	0.000	0.000
85	A	500	CYS	0	0.041	0.026	6.888	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	501	LYS	1	0.880	0.939	7.288	0.837	0.837	0.000	0.000	0.000	0.000
87	A	502	GLN	0	0.021	0.021	3.004	-2.174	-0.991	0.142	-0.345	-0.980	-0.002
88	A	503	LEU	0	0.014	0.013	2.939	-0.271	1.032	0.362	-0.601	-1.064	-0.006
89	A	504	LYS	1	0.963	0.985	5.424	1.240	1.240	0.000	0.000	0.000	0.000
90	A	505	SER	0	-0.057	-0.031	2.110	-0.990	0.029	1.613	-0.959	-1.673	-0.002
91	A	506	LYS	1	0.962	1.001	2.775	-9.096	-2.139	4.653	-3.314	-8.296	0.032
92	A	507	LEU	0	-0.018	-0.007	3.645	-1.649	-2.020	0.117	1.128	-0.873	0.003
93	A	508	SER	0	-0.046	-0.025	5.794	-0.186	-0.186	0.000	0.000	0.000	0.000
94	A	509	HIS	0	-0.024	-0.025	2.813	-2.985	-0.824	2.287	-1.155	-3.293	-0.007
95	A	510	ILE	0	0.006	0.008	4.465	-0.563	-0.337	-0.001	-0.013	-0.212	0.000
96	A	511	LYS	1	0.964	0.985	6.239	-0.250	-0.250	0.000	0.000	0.000	0.000
97	A	512	LYS	1	0.860	0.928	7.606	-0.301	-0.301	0.000	0.000	0.000	0.000
98	A	513	MET	0	-0.027	-0.002	6.250	0.039	0.039	0.000	0.000	0.000	0.000
99	A	514	VAL	0	0.012	0.000	9.120	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	515	GLY	0	0.000	0.000	11.795	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	516	ASP	-1	-0.838	-0.925	11.220	0.208	0.208	0.000	0.000	0.000	0.000
102	A	517	TYR	0	-0.034	-0.009	13.456	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	518	ASP	-1	-0.879	-0.967	15.196	0.084	0.084	0.000	0.000	0.000	0.000
104	A	519	ARG	1	0.848	0.923	14.561	-0.123	-0.123	0.000	0.000	0.000	0.000
105	A	520	GLN	0	-0.021	-0.012	15.807	0.001	0.001	0.000	0.000	0.000	0.000
106	A	521	LYS	1	0.866	0.959	19.071	-0.088	-0.088	0.000	0.000	0.000	0.000
107	A	522	THR	0	-0.013	0.014	21.812	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:416:TRP)