FMO DATABASE

FMODB ID: G52Q1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-793196.335733
FMO2-HF: Nuclear repulsion	747903.050763
FMO2-HF: Total energy	-45293.28497
FMO2-MP2: Total energy	-45425.571172

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.
-31.57	-12.52	15.424	-9.309	-25.168	-0.019

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 : 0.049 / q_NPA : 0.016

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	0.948	0.964	3.475	-5.334	-3.251	-0.001	-0.909	-1.174	0.002
4	A	419	GLU	-1	-0.804	-0.883	2.463	-10.585	-6.183	2.007	-2.572	-3.838	-0.034
5	A	420	TYR	0	-0.042	-0.040	2.931	-0.387	0.728	0.063	-0.260	-0.918	0.000
6	A	421	PRO	0	0.079	0.050	5.585	-0.071	-0.071	0.000	0.000	0.000	0.000
7	A	422	PRO	0	0.040	0.014	7.875	-0.123	-0.123	0.000	0.000	0.000	0.000
8	A	423	ILE	0	-0.059	-0.012	10.318	0.017	0.017	0.000	0.000	0.000	0.000
9	A	424	THR	0	-0.008	-0.012	12.660	0.006	0.006	0.000	0.000	0.000	0.000
10	A	425	SER	0	0.053	0.029	15.837	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	426	ASP	-1	-0.700	-0.825	16.219	0.031	0.031	0.000	0.000	0.000	0.000
12	A	427	GLN	0	0.037	0.016	17.370	0.000	0.000	0.000	0.000	0.000	0.000
13	A	428	GLN	0	0.034	0.035	10.778	0.004	0.004	0.000	0.000	0.000	0.000
14	A	429	ARG	1	0.785	0.872	12.760	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	430	GLN	0	0.015	0.001	13.511	0.007	0.007	0.000	0.000	0.000	0.000
16	A	431	LEU	0	-0.022	-0.004	10.976	0.004	0.004	0.000	0.000	0.000	0.000
17	A	432	TYR	0	0.009	-0.025	8.058	0.004	0.004	0.000	0.000	0.000	0.000
18	A	433	LYS	1	0.787	0.875	10.262	0.014	0.014	0.000	0.000	0.000	0.000
19	A	434	ARG	1	1.027	1.011	12.906	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	435	ASN	0	-0.021	0.009	8.503	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	436	PHE	0	-0.017	-0.007	9.104	0.078	0.078	0.000	0.000	0.000	0.000
22	A	437	ASP	-1	-0.774	-0.874	10.335	0.056	0.056	0.000	0.000	0.000	0.000
23	A	438	THR	0	-0.011	-0.010	11.835	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	439	GLY	0	0.066	0.029	9.490	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	440	LEU	0	-0.031	-0.017	10.379	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	441	GLN	0	0.003	0.001	12.879	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	442	GLU	-1	-0.846	-0.905	9.479	-0.130	-0.130	0.000	0.000	0.000	0.000
28	A	443	TYR	0	-0.014	-0.028	9.598	-0.074	-0.074	0.000	0.000	0.000	0.000
29	A	444	LYS	1	0.927	0.957	11.722	0.024	0.024	0.000	0.000	0.000	0.000
30	A	445	SER	0	-0.009	0.009	15.253	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	446	LEU	0	0.030	0.013	10.688	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	447	GLN	0	-0.028	-0.010	13.785	-0.069	-0.069	0.000	0.000	0.000	0.000
33	A	448	SER	0	-0.030	-0.034	15.164	0.000	0.000	0.000	0.000	0.000	0.000
34	A	449	GLU	-1	-0.798	-0.874	16.820	-0.203	-0.203	0.000	0.000	0.000	0.000
35	A	450	LEU	0	-0.057	-0.030	13.367	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	451	ASP	-1	-0.852	-0.908	17.897	-0.223	-0.223	0.000	0.000	0.000	0.000
37	A	452	GLU	-1	-0.915	-0.953	20.256	-0.136	-0.136	0.000	0.000	0.000	0.000
38	A	453	ILE	0	0.084	0.034	21.933	0.004	0.004	0.000	0.000	0.000	0.000
39	A	454	ASN	0	-0.055	-0.024	19.699	0.007	0.007	0.000	0.000	0.000	0.000
40	A	455	LYS	1	0.849	0.913	22.331	0.176	0.176	0.000	0.000	0.000	0.000
41	A	456	GLU	-1	-0.931	-0.958	26.310	-0.110	-0.110	0.000	0.000	0.000	0.000
42	A	457	LEU	0	-0.023	-0.008	24.604	0.003	0.003	0.000	0.000	0.000	0.000
43	A	458	SER	0	-0.013	-0.025	27.496	0.006	0.006	0.000	0.000	0.000	0.000
44	A	459	ARG	1	0.895	0.963	29.252	0.112	0.112	0.000	0.000	0.000	0.000
45	A	460	LEU	0	0.055	0.023	30.968	0.003	0.003	0.000	0.000	0.000	0.000
46	A	461	ASP	-1	-0.834	-0.897	29.827	-0.129	-0.129	0.000	0.000	0.000	0.000
47	A	462	LYS	1	0.861	0.929	30.844	0.119	0.119	0.000	0.000	0.000	0.000
48	A	463	GLU	-1	-0.853	-0.903	35.795	-0.079	-0.079	0.000	0.000	0.000	0.000
49	A	464	LEU	0	-0.077	-0.039	34.627	0.004	0.004	0.000	0.000	0.000	0.000
50	A	465	ASP	-1	-0.945	-0.961	36.639	-0.090	-0.090	0.000	0.000	0.000	0.000
51	A	466	ASP	-1	-0.978	-0.986	39.478	-0.069	-0.069	0.000	0.000	0.000	0.000
52	A	467	TYR	0	-0.171	-0.103	39.751	0.006	0.006	0.000	0.000	0.000	0.000
53	A	468	ARG	1	0.823	0.888	43.115	0.051	0.051	0.000	0.000	0.000	0.000
54	A	469	GLU	-1	-0.854	-0.923	43.039	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	470	GLU	-1	-0.908	-0.939	44.657	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	471	SER	0	-0.075	-0.042	44.955	0.001	0.001	0.000	0.000	0.000	0.000
57	A	472	GLU	-1	-0.928	-0.972	44.753	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	473	GLU	-1	-0.840	-0.919	43.002	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	474	TYR	0	0.020	0.015	40.085	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	475	MET	0	-0.004	0.000	39.776	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	476	ALA	0	-0.028	-0.017	39.393	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	477	ALA	0	0.027	0.014	36.636	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	478	ALA	0	0.021	0.007	35.162	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	479	ASP	-1	-0.863	-0.918	34.738	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	480	GLU	-1	-0.822	-0.906	31.903	-0.102	-0.102	0.000	0.000	0.000	0.000
66	A	481	TYR	0	0.036	-0.001	29.696	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	482	ASN	0	-0.008	0.005	29.937	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	483	ARG	1	0.779	0.873	29.555	0.076	0.076	0.000	0.000	0.000	0.000
69	A	484	LEU	0	0.062	0.021	26.667	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	485	LYS	1	0.763	0.869	25.394	0.109	0.109	0.000	0.000	0.000	0.000
71	A	486	GLN	0	-0.020	-0.004	24.906	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	487	VAL	0	0.019	0.018	22.623	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	488	LYS	1	0.904	0.963	20.647	0.194	0.194	0.000	0.000	0.000	0.000
74	A	489	GLY	0	-0.018	-0.006	20.229	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	490	SER	0	-0.007	-0.007	20.623	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	491	ALA	0	0.023	-0.008	17.823	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	492	ASP	-1	-0.807	-0.874	16.170	-0.254	-0.254	0.000	0.000	0.000	0.000
78	A	493	TYR	0	0.041	0.020	15.650	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	494	LYS	1	0.862	0.917	15.313	0.185	0.185	0.000	0.000	0.000	0.000
80	A	495	SER	0	-0.046	-0.033	12.079	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	496	LYS	1	0.852	0.907	10.768	0.108	0.108	0.000	0.000	0.000	0.000
82	A	497	LYS	1	1.001	1.008	11.161	0.338	0.338	0.000	0.000	0.000	0.000
83	A	498	ASN	0	-0.093	-0.032	7.619	-0.274	-0.274	0.000	0.000	0.000	0.000
84	A	499	HIS	0	0.054	0.004	6.067	-0.475	-0.475	0.000	0.000	0.000	0.000
85	A	500	CYS	0	0.006	0.007	6.619	0.050	0.050	0.000	0.000	0.000	0.000
86	A	501	LYS	1	0.879	0.921	6.428	1.014	1.014	0.000	0.000	0.000	0.000
87	A	502	GLN	0	0.011	0.028	2.438	-2.934	-1.466	1.003	-0.711	-1.761	-0.002
88	A	503	LEU	0	0.018	0.017	2.964	1.962	2.916	0.817	-0.234	-1.537	-0.005
89	A	504	LYS	1	0.920	0.956	5.678	1.189	1.189	0.000	0.000	0.000	0.000
90	A	505	SER	0	-0.041	-0.035	2.023	-1.560	-0.949	2.997	-1.293	-2.315	-0.001
91	A	506	LYS	1	0.838	0.926	2.829	-7.216	-0.605	5.249	-3.103	-8.757	0.025
92	A	507	LEU	0	-0.026	-0.005	3.815	-2.027	-2.371	0.097	1.151	-0.904	0.003
93	A	508	SER	0	0.007	-0.004	5.724	-0.245	-0.245	0.000	0.000	0.000	0.000
94	A	509	HIS	0	-0.062	-0.032	2.691	-3.523	-1.610	3.193	-1.354	-3.752	-0.007
95	A	510	ILE	0	-0.009	0.000	4.243	-0.485	-0.248	-0.001	-0.024	-0.212	0.000
96	A	511	LYS	1	0.955	0.976	6.261	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	512	LYS	1	0.861	0.921	7.472	0.204	0.204	0.000	0.000	0.000	0.000
98	A	513	MET	0	-0.027	-0.006	6.140	0.080	0.080	0.000	0.000	0.000	0.000
99	A	514	VAL	0	0.010	-0.006	8.976	0.029	0.029	0.000	0.000	0.000	0.000
100	A	515	GLY	0	0.005	0.005	11.900	0.004	0.004	0.000	0.000	0.000	0.000
101	A	516	ASP	-1	-0.805	-0.896	10.810	-0.113	-0.113	0.000	0.000	0.000	0.000
102	A	517	TYR	0	-0.032	-0.025	13.446	0.019	0.019	0.000	0.000	0.000	0.000
103	A	518	ASP	-1	-0.768	-0.885	15.152	0.017	0.017	0.000	0.000	0.000	0.000
104	A	519	ARG	1	0.840	0.922	13.777	0.068	0.068	0.000	0.000	0.000	0.000
105	A	520	GLN	0	-0.051	-0.032	15.560	0.014	0.014	0.000	0.000	0.000	0.000
106	A	521	LYS	1	0.843	0.925	18.891	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	522	THR	0	-0.063	-0.014	21.617	-0.008	-0.008	0.000	0.000	0.000	0.000

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