FMO DATABASE

FMODB ID: 17Z6Z

Calculation Name: 1P8C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P8C

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1V5

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-845207.763138
FMO2-HF: Nuclear repulsion	800820.263151
FMO2-HF: Total energy	-44387.499987
FMO2-MP2: Total energy	-44515.668109

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:10:ARG)

Summations of interaction energy for fragment #1(A:10:ARG)

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.
-89.49	-84.651	5.393	-3.885	-6.348	-0.002

Interaction energy analysis for fragmet #1(A:10:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.023 / q_NPA : 0.985

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	12	GLU	-1	-0.883	-0.945	2.978	-28.468	-25.920	0.091	-1.018	-1.621	0.001
4	A	13	LEU	0	0.010	0.013	1.918	1.728	2.623	5.294	-2.420	-3.769	-0.001
5	A	14	ASN	0	0.010	-0.008	3.890	0.174	0.506	0.003	-0.132	-0.203	0.000
6	A	15	GLU	-1	-0.846	-0.916	6.144	-22.716	-22.716	0.000	0.000	0.000	0.000
7	A	16	LYS	1	0.960	0.967	6.681	26.474	26.474	0.000	0.000	0.000	0.000
8	A	17	VAL	0	-0.026	-0.001	6.856	1.980	1.980	0.000	0.000	0.000	0.000
9	A	18	LEU	0	0.008	0.004	9.660	2.176	2.176	0.000	0.000	0.000	0.000
10	A	19	SER	0	-0.119	-0.055	11.315	1.758	1.758	0.000	0.000	0.000	0.000
11	A	20	ARG	1	0.909	0.949	12.341	16.842	16.842	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.013	0.033	13.687	0.609	0.609	0.000	0.000	0.000	0.000
13	A	22	THR	0	0.022	0.001	14.936	1.036	1.036	0.000	0.000	0.000	0.000
14	A	23	LEU	0	0.016	-0.005	17.399	-0.583	-0.583	0.000	0.000	0.000	0.000
15	A	24	ASN	0	0.039	-0.006	19.254	-0.167	-0.167	0.000	0.000	0.000	0.000
16	A	25	THR	0	0.042	0.036	13.007	0.169	0.169	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.970	0.988	14.478	14.154	14.154	0.000	0.000	0.000	0.000
18	A	27	ARG	1	0.939	0.969	15.783	11.575	11.575	0.000	0.000	0.000	0.000
19	A	28	PHE	0	0.016	0.008	13.538	0.313	0.313	0.000	0.000	0.000	0.000
20	A	29	PHE	0	0.033	-0.006	8.257	-0.461	-0.461	0.000	0.000	0.000	0.000
21	A	30	ASN	0	-0.017	0.013	13.482	-1.224	-1.224	0.000	0.000	0.000	0.000
22	A	31	LEU	0	-0.017	-0.002	16.136	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	32	ASP	-1	-0.899	-0.956	11.361	-21.446	-21.446	0.000	0.000	0.000	0.000
24	A	33	SER	0	0.040	0.027	12.659	-0.440	-0.440	0.000	0.000	0.000	0.000
25	A	34	ALA	0	-0.083	-0.059	14.392	0.456	0.456	0.000	0.000	0.000	0.000
26	A	35	VAL	0	-0.047	-0.027	16.684	0.385	0.385	0.000	0.000	0.000	0.000
27	A	36	TYR	0	-0.026	-0.001	14.064	0.360	0.360	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.916	0.976	17.533	14.920	14.920	0.000	0.000	0.000	0.000
29	A	38	PRO	0	0.002	-0.007	19.881	0.385	0.385	0.000	0.000	0.000	0.000
30	A	39	GLY	0	-0.001	-0.009	23.140	0.168	0.168	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.912	0.961	26.139	9.530	9.530	0.000	0.000	0.000	0.000
32	A	41	LEU	0	0.009	0.020	24.372	0.183	0.183	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.784	-0.897	23.970	-12.891	-12.891	0.000	0.000	0.000	0.000
34	A	43	VAL	0	0.049	-0.001	18.439	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	44	LYS	1	0.907	0.965	19.123	12.930	12.930	0.000	0.000	0.000	0.000
36	A	45	THR	0	-0.005	-0.015	19.399	-0.467	-0.467	0.000	0.000	0.000	0.000
37	A	46	LYS	1	0.882	0.943	19.342	13.250	13.250	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.815	-0.927	13.593	-21.745	-21.745	0.000	0.000	0.000	0.000
39	A	48	LEU	0	0.053	0.029	15.769	-0.964	-0.964	0.000	0.000	0.000	0.000
40	A	49	MET	0	-0.046	-0.018	17.947	0.128	0.128	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.021	0.018	15.244	0.057	0.057	0.000	0.000	0.000	0.000
42	A	51	LEU	0	0.007	0.015	12.842	-0.941	-0.941	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.030	0.034	14.969	-0.189	-0.189	0.000	0.000	0.000	0.000
44	A	53	ALA	0	-0.007	0.005	17.119	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	54	SER	0	-0.019	-0.038	12.507	-0.267	-0.267	0.000	0.000	0.000	0.000
46	A	55	THR	0	-0.006	-0.027	14.361	-1.126	-1.126	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.040	-0.017	16.038	0.344	0.344	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.089	-0.041	16.193	0.506	0.506	0.000	0.000	0.000	0.000
49	A	58	ARG	1	0.891	0.963	15.165	15.510	15.510	0.000	0.000	0.000	0.000
50	A	59	CYS	0	-0.035	-0.012	6.515	-2.847	-2.847	0.000	0.000	0.000	0.000
51	A	60	ASP	-1	-0.788	-0.920	8.414	-26.394	-26.394	0.000	0.000	0.000	0.000
52	A	61	ASP	-1	-0.972	-0.976	3.717	-55.467	-54.627	0.007	-0.304	-0.544	-0.002
53	A	63	ILE	0	0.016	0.013	9.086	0.298	0.298	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.959	0.982	4.534	39.944	40.058	-0.001	-0.005	-0.108	0.000
55	A	65	TYR	0	-0.009	0.007	6.013	0.223	0.223	0.000	0.000	0.000	0.000
56	A	66	HIS	1	0.876	0.920	7.238	25.221	25.221	0.000	0.000	0.000	0.000
57	A	67	LEU	0	0.017	0.029	9.269	1.689	1.689	0.000	0.000	0.000	0.000
58	A	68	VAL	0	0.011	0.009	6.091	1.471	1.471	0.000	0.000	0.000	0.000
59	A	69	ARG	1	0.832	0.933	9.414	23.020	23.020	0.000	0.000	0.000	0.000
60	A	70	CYS	0	-0.030	-0.011	12.285	1.960	1.960	0.000	0.000	0.000	0.000
61	A	71	VAL	0	0.021	0.016	11.606	1.243	1.243	0.000	0.000	0.000	0.000
62	A	72	GLN	0	-0.042	-0.017	11.188	1.291	1.291	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.901	-0.959	14.194	-16.492	-16.492	0.000	0.000	0.000	0.000
64	A	74	GLY	0	-0.078	-0.039	17.218	1.152	1.152	0.000	0.000	0.000	0.000
65	A	75	ALA	0	-0.078	-0.046	17.332	0.420	0.420	0.000	0.000	0.000	0.000
66	A	76	SER	0	0.039	0.022	17.976	-0.589	-0.589	0.000	0.000	0.000	0.000
67	A	77	ASP	-1	-0.812	-0.921	17.034	-17.524	-17.524	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.891	-0.945	18.989	-13.545	-13.545	0.000	0.000	0.000	0.000
69	A	79	GLU	-1	-0.739	-0.853	20.985	-13.573	-13.573	0.000	0.000	0.000	0.000
70	A	80	ILE	0	-0.035	-0.022	14.906	-0.252	-0.252	0.000	0.000	0.000	0.000
71	A	81	PHE	0	-0.001	-0.020	18.115	-0.445	-0.445	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.932	-0.947	20.642	-11.477	-11.477	0.000	0.000	0.000	0.000
73	A	83	ALA	0	-0.066	-0.022	19.224	0.262	0.262	0.000	0.000	0.000	0.000
74	A	84	LEU	0	-0.031	-0.030	15.665	-0.086	-0.086	0.000	0.000	0.000	0.000
75	A	85	ASP	-1	-0.874	-0.936	19.660	-12.722	-12.722	0.000	0.000	0.000	0.000
76	A	86	ILE	0	-0.034	-0.013	23.150	0.437	0.437	0.000	0.000	0.000	0.000
77	A	87	ALA	0	-0.024	-0.024	19.496	0.211	0.211	0.000	0.000	0.000	0.000
78	A	88	LEU	0	-0.018	-0.021	21.422	0.102	0.102	0.000	0.000	0.000	0.000
79	A	89	VAL	0	-0.041	-0.011	22.606	0.317	0.317	0.000	0.000	0.000	0.000
80	A	90	VAL	0	-0.053	-0.016	24.404	0.334	0.334	0.000	0.000	0.000	0.000
81	A	91	GLY	0	-0.020	-0.008	22.303	0.156	0.156	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.031	0.021	23.376	0.122	0.122	0.000	0.000	0.000	0.000
83	A	93	SER	0	0.054	-0.003	23.128	-0.442	-0.442	0.000	0.000	0.000	0.000
84	A	94	ILE	0	-0.043	-0.018	20.958	-0.389	-0.389	0.000	0.000	0.000	0.000
85	A	95	VAL	0	0.035	0.016	18.535	-0.783	-0.783	0.000	0.000	0.000	0.000
86	A	96	ILE	0	0.022	0.022	18.000	-0.854	-0.854	0.000	0.000	0.000	0.000
87	A	97	PRO	0	-0.085	-0.049	17.210	-0.510	-0.510	0.000	0.000	0.000	0.000
88	A	98	HIS	0	0.050	0.004	13.107	-0.109	-0.109	0.000	0.000	0.000	0.000
89	A	99	LEU	0	0.044	0.046	13.961	-1.056	-1.056	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.934	0.965	15.582	15.157	15.157	0.000	0.000	0.000	0.000
91	A	101	ARG	1	0.847	0.916	10.843	22.203	22.203	0.000	0.000	0.000	0.000
92	A	102	ALA	0	0.006	0.025	10.927	-2.186	-2.186	0.000	0.000	0.000	0.000
93	A	103	VAL	0	0.029	0.008	12.163	-0.785	-0.785	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.001	0.000	12.994	0.048	0.048	0.000	0.000	0.000	0.000
95	A	105	PHE	0	0.010	-0.001	4.319	-2.833	-2.723	-0.001	-0.006	-0.103	0.000
96	A	106	LEU	0	0.012	-0.007	9.655	-1.037	-1.037	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.913	-0.950	11.861	-17.950	-17.950	0.000	0.000	0.000	0.000
98	A	108	GLU	-1	-0.967	-0.984	7.543	-32.782	-32.782	0.000	0.000	0.000	0.000
99	A	109	LEU	0	-0.055	-0.041	7.048	-1.387	-1.387	0.000	0.000	0.000	0.000
100	A	110	ARG	1	0.829	0.921	10.765	19.465	19.465	0.000	0.000	0.000	0.000
101	A	111	GLU	-1	-1.002	-0.980	13.570	-15.967	-15.967	0.000	0.000	0.000	0.000
102	A	112	MET	0	-0.009	-0.005	8.149	-1.950	-1.950	0.000	0.000	0.000	0.000
103	A	113	GLU	-1	-0.953	-0.983	12.967	-17.497	-17.497	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.933	0.983	14.317	15.532	15.532	0.000	0.000	0.000	0.000
105	A	115	ASN	0	-0.095	-0.052	15.706	1.014	1.014	0.000	0.000	0.000	0.000
106	A	116	GLY	0	0.000	0.000	16.528	-0.101	-0.101	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.905	-0.949	10.269	-25.631	-25.631	0.000	0.000	0.000	0.000
108	A	118	THR	0	-0.061	-0.033	11.026	0.144	0.144	0.000	0.000	0.000	0.000
109	A	119	ILE	0	0.053	0.029	8.064	-2.615	-2.615	0.000	0.000	0.000	0.000
110	A	120	SER	0	-0.041	-0.016	7.140	1.441	1.441	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ARG)